From d0ec9520f238ef728ec7cfc53901f490cee08a1b Mon Sep 17 00:00:00 2001 From: Rafael Ravedutti Date: Thu, 24 Feb 2022 02:36:17 +0100 Subject: [PATCH 01/12] Write function to read PDB files and include data for Argon simulation Signed-off-by: Rafael Ravedutti --- data/anneal.mdp | 233 ++++++++++++++++++++++++++++++++++++++++ data/argon.top | 22 ++++ data/argon_start.pdb | 106 ++++++++++++++++++ data/heatup.mdp | 233 ++++++++++++++++++++++++++++++++++++++++ data/md.mdp | 233 ++++++++++++++++++++++++++++++++++++++++ gromacs/atom.c | 106 +++++++++++++++++- gromacs/includes/atom.h | 2 + 7 files changed, 933 insertions(+), 2 deletions(-) create mode 100644 data/anneal.mdp create mode 100644 data/argon.top create mode 100644 data/argon_start.pdb create mode 100644 data/heatup.mdp create mode 100644 data/md.mdp diff --git a/data/anneal.mdp b/data/anneal.mdp new file mode 100644 index 0000000..782f9d0 --- /dev/null +++ b/data/anneal.mdp @@ -0,0 +1,233 @@ +; +; File 'mdout.mdp' was generated +; By user: bert (1001) +; On host: bertp3 +; At date: Sat Dec 4 13:41:42 2004 +; + +; VARIOUS PREPROCESSING OPTIONS +include = +define = + +; RUN CONTROL PARAMETERS +integrator = md +; Start time and timestep in ps +tinit = 0 +dt = 0.002 +nsteps = 500000 +; For exact run continuation or redoing part of a run +init_step = 0 +; mode for center of mass motion removal +comm-mode = Angular +; number of steps for center of mass motion removal +nstcomm = 1 +; group(s) for center of mass motion removal +comm-grps = + +; LANGEVIN DYNAMICS OPTIONS +; Temperature, friction coefficient (amu/ps) and random seed +bd-fric = 0 +ld-seed = 1993 + +; ENERGY MINIMIZATION OPTIONS +; Force tolerance and initial step-size +emtol = 10 +emstep = 0.01 +; Max number of iterations in relax_shells +niter = 20 +; Step size (1/ps^2) for minimization of flexible constraints +fcstep = 0 +; Frequency of steepest descents steps when doing CG +nstcgsteep = 1000 +nbfgscorr = 10 + +; OUTPUT CONTROL OPTIONS +; Output frequency for coords (x), velocities (v) and forces (f) +nstxout = 5000 +nstvout = 5000 +nstfout = 0 +; Checkpointing helps you continue after crashes +nstcheckpoint = 1000 +; Output frequency for energies to log file and energy file +nstlog = 500 +nstenergy = 500 +; Output frequency and precision for xtc file +nstxtcout = 500 +xtc-precision = 1000 +; This selects the subset of atoms for the xtc file. You can +; select multiple groups. By default all atoms will be written. +xtc-grps = +; Selection of energy groups +energygrps = System + +; long-range cut-off for switched potentials +rlistlong = -1 +cutoff-scheme = Verlet + +; NEIGHBORSEARCHING PARAMETERS +; nblist update frequency +nstlist = 50 +; ns algorithm (simple or grid) +ns_type = grid +; Periodic boundary conditions: xyz (default), no (vacuum) +; or full (infinite systems only) +pbc = xyz +; nblist cut-off +rlist = 0.85 + + +; OPTIONS FOR ELECTROSTATICS AND VDW +; Method for doing electrostatics +coulombtype = Cut-off +rcoulomb-switch = 0 +rcoulomb = 0.85 +; Dielectric constant (DC) for cut-off or DC of reaction field +epsilon-r = 1 +; Method for doing Van der Waals +vdw-type = Cut-off +; cut-off lengths +rvdw-switch = 0 +rvdw = 0.85 +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = Enerpres +; Extension of the potential lookup tables beyond the cut-off +table-extension = 1 +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.12 +; FFT grid size, when a value is 0 fourierspacing will be used +fourier_nx = 0 +fourier_ny = 0 +fourier_nz = 0 +; EWALD/PME/PPPM parameters +pme_order = 4 +ewald_rtol = 1e-05 +ewald_geometry = 3d +epsilon_surface = 0 +optimize_fft = no + +; GENERALIZED BORN ELECTROSTATICS +; Algorithm for calculating Born radii +gb_algorithm = Still +; Frequency of calculating the Born radii inside rlist +nstgbradii = 1 +; Cutoff for Born radii calculation; the contribution from atoms +; between rlist and rgbradii is updated every nstlist steps +rgbradii = 2 +; Salt concentration in M for Generalized Born models +gb_saltconc = 0 + +; IMPLICIT SOLVENT (for use with Generalized Born electrostatics) +implicit_solvent = No + +; OPTIONS FOR WEAK COUPLING ALGORITHMS +; Temperature coupling +Tcoupl = v-rescale +; Groups to couple separately +tc-grps = System +; Time constant (ps) and reference temperature (K) +tau_t = 0.1 +ref_t = 100 +; Pressure coupling +Pcoupl = no +Pcoupltype = isotropic +; Time constant (ps), compressibility (1/bar) and reference P (bar) +tau_p = 0.5 +compressibility = 4.5e-5 +ref_p = 1.0 + +; SIMULATED ANNEALING +; Type of annealing for each temperature group (no/single/periodic) +annealing = single +; Number of time points to use for specifying annealing in each group +annealing_npoints = 2 +; List of times at the annealing points for each group +annealing_time = 0 1000 +; Temp. at each annealing point, for each group. +annealing_temp = 100 25 + +; GENERATE VELOCITIES FOR STARTUP RUN +gen_vel = yes +gen_temp = 100.0 +gen_seed = 173529 + +; OPTIONS FOR BONDS +constraints = all-bonds +; Type of constraint algorithm +constraint-algorithm = Lincs +; Do not constrain the start configuration +unconstrained-start = no +; Use successive overrelaxation to reduce the number of shake iterations +Shake-SOR = no +; Relative tolerance of shake +shake-tol = 1e-04 +; Highest order in the expansion of the constraint coupling matrix +lincs-order = 4 +; Number of iterations in the final step of LINCS. 1 is fine for +; normal simulations, but use 2 to conserve energy in NVE runs. +; For energy minimization with constraints it should be 4 to 8. +lincs-iter = 1 +; Lincs will write a warning to the stderr if in one step a bond +; rotates over more degrees than +lincs-warnangle = 30 +; Convert harmonic bonds to morse potentials +morse = no + +; ENERGY GROUP EXCLUSIONS +; Pairs of energy groups for which all non-bonded interactions are excluded +energygrp_excl = + +; NMR refinement stuff +; Distance restraints type: No, Simple or Ensemble +disre = No +; Force weighting of pairs in one distance restraint: Conservative or Equal +disre-weighting = Conservative +; Use sqrt of the time averaged times the instantaneous violation +disre-mixed = no +disre-fc = 1000 +disre-tau = 0 +; Output frequency for pair distances to energy file +nstdisreout = 100 +; Orientation restraints: No or Yes +orire = no +; Orientation restraints force constant and tau for time averaging +orire-fc = 0 +orire-tau = 0 +orire-fitgrp = +; Output frequency for trace(SD) to energy file +nstorireout = 100 + +; Free energy control stuff +free-energy = no +init-lambda = 0 +delta-lambda = 0 +sc-alpha = 0 +sc-sigma = 0.3 + +; Non-equilibrium MD stuff +acc-grps = +accelerate = +freezegrps = +freezedim = +cos-acceleration = 0 + +; Electric fields +; Format is number of terms (int) and for all terms an amplitude (real) +; and a phase angle (real) +E-x = +E-xt = +E-y = +E-yt = +E-z = +E-zt = + +; User defined thingies +user1-grps = +user2-grps = +userint1 = 0 +userint2 = 0 +userint3 = 0 +userint4 = 0 +userreal1 = 0 +userreal2 = 0 +userreal3 = 0 +userreal4 = 0 diff --git a/data/argon.top b/data/argon.top new file mode 100644 index 0000000..2977bb1 --- /dev/null +++ b/data/argon.top @@ -0,0 +1,22 @@ +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ + 1 1 no 1.0 1.0 + +[ atomtypes ] +AR 39.948 0.0 A 0.00622127 9.69576e-06 + +[ moleculetype ] +; molname nrexcl +Ar 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge +1 AR 1 Ar Ar 1 0 + +[ system ] +; Name +Argon + +[ molecules ] +; Compound #mols +AR 100 diff --git a/data/argon_start.pdb b/data/argon_start.pdb new file mode 100644 index 0000000..67c4263 --- /dev/null +++ b/data/argon_start.pdb @@ -0,0 +1,106 @@ +HEADER Argon +REMARK THIS IS A SIMULATION BOX +CRYST1 77.395 77.395 77.395 90.00 90.00 90.00 P 1 1 +MODEL 1 +ATOM 1 Ar Ar 1 51.580 69.230 34.130 1.00 0.00 +ATOM 2 Ar Ar 2 28.910 66.340 7.590 1.00 0.00 +ATOM 3 Ar Ar 3 43.560 29.320 14.140 1.00 0.00 +ATOM 4 Ar Ar 4 9.020 58.720 19.380 1.00 0.00 +ATOM 5 Ar Ar 5 0.740 15.940 73.580 1.00 0.00 +ATOM 6 Ar Ar 6 61.740 19.620 38.910 1.00 0.00 +ATOM 7 Ar Ar 7 4.440 73.250 49.010 1.00 0.00 +ATOM 8 Ar Ar 8 34.310 35.210 17.110 1.00 0.00 +ATOM 9 Ar Ar 9 27.610 62.240 49.370 1.00 0.00 +ATOM 10 Ar Ar 10 52.470 36.570 24.330 1.00 0.00 +ATOM 11 Ar Ar 11 35.610 40.470 4.600 1.00 0.00 +ATOM 12 Ar Ar 12 11.400 68.530 42.650 1.00 0.00 +ATOM 13 Ar Ar 13 13.360 1.500 72.280 1.00 0.00 +ATOM 14 Ar Ar 14 4.230 22.000 53.780 1.00 0.00 +ATOM 15 Ar Ar 15 43.640 36.730 12.010 1.00 0.00 +ATOM 16 Ar Ar 16 57.390 12.970 74.670 1.00 0.00 +ATOM 17 Ar Ar 17 69.190 24.990 30.900 1.00 0.00 +ATOM 18 Ar Ar 18 8.850 24.190 29.720 1.00 0.00 +ATOM 19 Ar Ar 19 38.950 11.010 71.210 1.00 0.00 +ATOM 20 Ar Ar 20 22.040 2.130 40.060 1.00 0.00 +ATOM 21 Ar Ar 21 5.560 68.420 72.650 1.00 0.00 +ATOM 22 Ar Ar 22 38.530 5.580 63.860 1.00 0.00 +ATOM 23 Ar Ar 23 71.740 31.640 51.650 1.00 0.00 +ATOM 24 Ar Ar 24 63.710 0.640 0.450 1.00 0.00 +ATOM 25 Ar Ar 25 74.000 36.690 65.680 1.00 0.00 +ATOM 26 Ar Ar 26 28.380 38.890 26.020 1.00 0.00 +ATOM 27 Ar Ar 27 34.970 2.100 27.840 1.00 0.00 +ATOM 28 Ar Ar 28 66.720 45.290 70.950 1.00 0.00 +ATOM 29 Ar Ar 29 12.190 55.640 4.650 1.00 0.00 +ATOM 30 Ar Ar 30 19.770 21.860 47.230 1.00 0.00 +ATOM 31 Ar Ar 31 54.140 73.290 39.340 1.00 0.00 +ATOM 32 Ar Ar 32 8.120 34.660 17.400 1.00 0.00 +ATOM 33 Ar Ar 33 16.830 34.030 48.550 1.00 0.00 +ATOM 34 Ar Ar 34 13.390 74.450 6.500 1.00 0.00 +ATOM 35 Ar Ar 35 71.740 3.340 39.860 1.00 0.00 +ATOM 36 Ar Ar 36 30.550 22.140 36.270 1.00 0.00 +ATOM 37 Ar Ar 37 6.670 48.980 36.060 1.00 0.00 +ATOM 38 Ar Ar 38 11.450 29.040 13.290 1.00 0.00 +ATOM 39 Ar Ar 39 26.060 45.780 17.210 1.00 0.00 +ATOM 40 Ar Ar 40 4.010 56.140 37.210 1.00 0.00 +ATOM 41 Ar Ar 41 12.270 39.860 60.810 1.00 0.00 +ATOM 42 Ar Ar 42 26.440 22.380 59.040 1.00 0.00 +ATOM 43 Ar Ar 43 14.010 6.890 63.170 1.00 0.00 +ATOM 44 Ar Ar 44 37.280 58.490 75.890 1.00 0.00 +ATOM 45 Ar Ar 45 34.760 26.610 28.150 1.00 0.00 +ATOM 46 Ar Ar 46 55.310 43.910 71.610 1.00 0.00 +ATOM 47 Ar Ar 47 68.870 73.950 45.180 1.00 0.00 +ATOM 48 Ar Ar 48 50.410 72.800 49.350 1.00 0.00 +ATOM 49 Ar Ar 49 36.760 74.690 32.730 1.00 0.00 +ATOM 50 Ar Ar 50 7.530 68.680 60.120 1.00 0.00 +ATOM 51 Ar Ar 51 23.460 51.370 8.960 1.00 0.00 +ATOM 52 Ar Ar 52 74.590 77.010 7.000 1.00 0.00 +ATOM 53 Ar Ar 53 33.810 36.450 59.930 1.00 0.00 +ATOM 54 Ar Ar 54 62.030 46.010 76.630 1.00 0.00 +ATOM 55 Ar Ar 55 21.890 40.850 12.510 1.00 0.00 +ATOM 56 Ar Ar 56 2.920 71.320 6.370 1.00 0.00 +ATOM 57 Ar Ar 57 8.370 19.070 61.530 1.00 0.00 +ATOM 58 Ar Ar 58 59.620 43.250 34.230 1.00 0.00 +ATOM 59 Ar Ar 59 17.070 9.730 21.600 1.00 0.00 +ATOM 60 Ar Ar 60 68.830 68.080 68.860 1.00 0.00 +ATOM 61 Ar Ar 61 68.990 24.410 0.830 1.00 0.00 +ATOM 62 Ar Ar 62 70.270 66.680 10.930 1.00 0.00 +ATOM 63 Ar Ar 63 60.330 45.690 56.810 1.00 0.00 +ATOM 64 Ar Ar 64 21.780 29.460 18.470 1.00 0.00 +ATOM 65 Ar Ar 65 12.980 48.980 14.410 1.00 0.00 +ATOM 66 Ar Ar 66 27.840 23.230 71.190 1.00 0.00 +ATOM 67 Ar Ar 67 68.140 47.210 22.730 1.00 0.00 +ATOM 68 Ar Ar 68 64.570 54.650 65.550 1.00 0.00 +ATOM 69 Ar Ar 69 70.630 9.780 7.080 1.00 0.00 +ATOM 70 Ar Ar 70 39.870 31.850 4.520 1.00 0.00 +ATOM 71 Ar Ar 71 50.520 19.420 48.020 1.00 0.00 +ATOM 72 Ar Ar 72 52.720 13.230 10.310 1.00 0.00 +ATOM 73 Ar Ar 73 28.900 52.160 60.610 1.00 0.00 +ATOM 74 Ar Ar 74 62.260 40.750 50.970 1.00 0.00 +ATOM 75 Ar Ar 75 55.260 27.540 37.380 1.00 0.00 +ATOM 76 Ar Ar 76 34.160 12.970 17.010 1.00 0.00 +ATOM 77 Ar Ar 77 66.580 17.030 67.060 1.00 0.00 +ATOM 78 Ar Ar 78 70.400 65.440 47.830 1.00 0.00 +ATOM 79 Ar Ar 79 4.550 11.260 19.690 1.00 0.00 +ATOM 80 Ar Ar 80 22.240 6.830 62.670 1.00 0.00 +ATOM 81 Ar Ar 81 58.640 68.400 52.730 1.00 0.00 +ATOM 82 Ar Ar 82 59.810 17.790 5.990 1.00 0.00 +ATOM 83 Ar Ar 83 52.710 76.640 15.370 1.00 0.00 +ATOM 84 Ar Ar 84 61.630 47.230 47.590 1.00 0.00 +ATOM 85 Ar Ar 85 63.540 70.060 60.590 1.00 0.00 +ATOM 86 Ar Ar 86 49.310 13.590 71.230 1.00 0.00 +ATOM 87 Ar Ar 87 14.260 7.730 1.220 1.00 0.00 +ATOM 88 Ar Ar 88 18.890 50.850 24.650 1.00 0.00 +ATOM 89 Ar Ar 89 54.320 3.490 35.690 1.00 0.00 +ATOM 90 Ar Ar 90 57.670 10.710 15.900 1.00 0.00 +ATOM 91 Ar Ar 91 46.430 0.770 25.020 1.00 0.00 +ATOM 92 Ar Ar 92 29.450 33.680 34.800 1.00 0.00 +ATOM 93 Ar Ar 93 58.210 28.400 22.850 1.00 0.00 +ATOM 94 Ar Ar 94 74.180 19.030 29.610 1.00 0.00 +ATOM 95 Ar Ar 95 4.810 51.550 14.210 1.00 0.00 +ATOM 96 Ar Ar 96 20.100 73.430 43.680 1.00 0.00 +ATOM 97 Ar Ar 97 12.780 4.900 56.140 1.00 0.00 +ATOM 98 Ar Ar 98 40.120 16.300 64.540 1.00 0.00 +ATOM 99 Ar Ar 99 55.150 47.800 42.280 1.00 0.00 +ATOM 100 Ar Ar 100 54.680 31.280 56.510 1.00 0.00 +TER +ENDMDL diff --git a/data/heatup.mdp b/data/heatup.mdp new file mode 100644 index 0000000..65c8e23 --- /dev/null +++ b/data/heatup.mdp @@ -0,0 +1,233 @@ +; +; File 'mdout.mdp' was generated +; By user: bert (1001) +; On host: bertp3 +; At date: Sat Dec 4 13:41:42 2004 +; + +; VARIOUS PREPROCESSING OPTIONS +include = +define = + +; RUN CONTROL PARAMETERS +integrator = md +; Start time and timestep in ps +tinit = 0 +dt = 0.002 +nsteps = 2500000 +; For exact run continuation or redoing part of a run +init_step = 0 +; mode for center of mass motion removal +comm-mode = Angular +; number of steps for center of mass motion removal +nstcomm = 1 +; group(s) for center of mass motion removal +comm-grps = + +; LANGEVIN DYNAMICS OPTIONS +; Temperature, friction coefficient (amu/ps) and random seed +bd-fric = 0 +ld-seed = 1993 + +; ENERGY MINIMIZATION OPTIONS +; Force tolerance and initial step-size +emtol = 10 +emstep = 0.01 +; Max number of iterations in relax_shells +niter = 20 +; Step size (1/ps^2) for minimization of flexible constraints +fcstep = 0 +; Frequency of steepest descents steps when doing CG +nstcgsteep = 1000 +nbfgscorr = 10 + +; OUTPUT CONTROL OPTIONS +; Output frequency for coords (x), velocities (v) and forces (f) +nstxout = 5000 +nstvout = 5000 +nstfout = 0 +; Checkpointing helps you continue after crashes +nstcheckpoint = 1000 +; Output frequency for energies to log file and energy file +nstlog = 500 +nstenergy = 500 +; Output frequency and precision for xtc file +nstxtcout = 500 +xtc-precision = 1000 +; This selects the subset of atoms for the xtc file. You can +; select multiple groups. By default all atoms will be written. +xtc-grps = +; Selection of energy groups +energygrps = System + +; long-range cut-off for switched potentials +rlistlong = -1 +cutoff-scheme = Verlet + +; NEIGHBORSEARCHING PARAMETERS +; nblist update frequency +nstlist = 50 +; ns algorithm (simple or grid) +ns_type = grid +; Periodic boundary conditions: xyz (default), no (vacuum) +; or full (infinite systems only) +pbc = xyz +; nblist cut-off +rlist = 0.85 + + +; OPTIONS FOR ELECTROSTATICS AND VDW +; Method for doing electrostatics +coulombtype = Cut-off +rcoulomb-switch = 0 +rcoulomb = 0.85 +; Dielectric constant (DC) for cut-off or DC of reaction field +epsilon-r = 1 +; Method for doing Van der Waals +vdw-type = Cut-off +; cut-off lengths +rvdw-switch = 0 +rvdw = 0.85 +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = Enerpres +; Extension of the potential lookup tables beyond the cut-off +table-extension = 1 +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.12 +; FFT grid size, when a value is 0 fourierspacing will be used +fourier_nx = 0 +fourier_ny = 0 +fourier_nz = 0 +; EWALD/PME/PPPM parameters +pme_order = 4 +ewald_rtol = 1e-05 +ewald_geometry = 3d +epsilon_surface = 0 +optimize_fft = no + +; GENERALIZED BORN ELECTROSTATICS +; Algorithm for calculating Born radii +gb_algorithm = Still +; Frequency of calculating the Born radii inside rlist +nstgbradii = 1 +; Cutoff for Born radii calculation; the contribution from atoms +; between rlist and rgbradii is updated every nstlist steps +rgbradii = 2 +; Salt concentration in M for Generalized Born models +gb_saltconc = 0 + +; IMPLICIT SOLVENT (for use with Generalized Born electrostatics) +implicit_solvent = No + +; OPTIONS FOR WEAK COUPLING ALGORITHMS +; Temperature coupling +Tcoupl = v-rescale +; Groups to couple separately +tc-grps = System +; Time constant (ps) and reference temperature (K) +tau_t = 0.1 +ref_t = 50 +; Pressure coupling +Pcoupl = no +Pcoupltype = isotropic +; Time constant (ps), compressibility (1/bar) and reference P (bar) +tau_p = 0.5 +compressibility = 4.5e-5 +ref_p = 1.0 + +; SIMULATED ANNEALING +; Type of annealing for each temperature group (no/single/periodic) +annealing = single +; Number of time points to use for specifying annealing in each group +annealing_npoints = 2 +; List of times at the annealing points for each group +annealing_time = 0 5000 +; Temp. at each annealing point, for each group. +annealing_temp = 50 125 + +; GENERATE VELOCITIES FOR STARTUP RUN +gen_vel = no +gen_temp = 0.0 +gen_seed = 173529 + +; OPTIONS FOR BONDS +constraints = all-bonds +; Type of constraint algorithm +constraint-algorithm = Lincs +; Do not constrain the start configuration +unconstrained-start = no +; Use successive overrelaxation to reduce the number of shake iterations +Shake-SOR = no +; Relative tolerance of shake +shake-tol = 1e-04 +; Highest order in the expansion of the constraint coupling matrix +lincs-order = 4 +; Number of iterations in the final step of LINCS. 1 is fine for +; normal simulations, but use 2 to conserve energy in NVE runs. +; For energy minimization with constraints it should be 4 to 8. +lincs-iter = 1 +; Lincs will write a warning to the stderr if in one step a bond +; rotates over more degrees than +lincs-warnangle = 30 +; Convert harmonic bonds to morse potentials +morse = no + +; ENERGY GROUP EXCLUSIONS +; Pairs of energy groups for which all non-bonded interactions are excluded +energygrp_excl = + +; NMR refinement stuff +; Distance restraints type: No, Simple or Ensemble +disre = No +; Force weighting of pairs in one distance restraint: Conservative or Equal +disre-weighting = Conservative +; Use sqrt of the time averaged times the instantaneous violation +disre-mixed = no +disre-fc = 1000 +disre-tau = 0 +; Output frequency for pair distances to energy file +nstdisreout = 100 +; Orientation restraints: No or Yes +orire = no +; Orientation restraints force constant and tau for time averaging +orire-fc = 0 +orire-tau = 0 +orire-fitgrp = +; Output frequency for trace(SD) to energy file +nstorireout = 100 + +; Free energy control stuff +free-energy = no +init-lambda = 0 +delta-lambda = 0 +sc-alpha = 0 +sc-sigma = 0.3 + +; Non-equilibrium MD stuff +acc-grps = +accelerate = +freezegrps = +freezedim = +cos-acceleration = 0 + +; Electric fields +; Format is number of terms (int) and for all terms an amplitude (real) +; and a phase angle (real) +E-x = +E-xt = +E-y = +E-yt = +E-z = +E-zt = + +; User defined thingies +user1-grps = +user2-grps = +userint1 = 0 +userint2 = 0 +userint3 = 0 +userint4 = 0 +userreal1 = 0 +userreal2 = 0 +userreal3 = 0 +userreal4 = 0 diff --git a/data/md.mdp b/data/md.mdp new file mode 100644 index 0000000..e0dddb1 --- /dev/null +++ b/data/md.mdp @@ -0,0 +1,233 @@ +; +; File 'mdout.mdp' was generated +; By user: bert (1001) +; On host: bertp3 +; At date: Sat Dec 4 13:41:42 2004 +; + +; VARIOUS PREPROCESSING OPTIONS +include = +define = + +; RUN CONTROL PARAMETERS +integrator = md +; Start time and timestep in ps +tinit = 0 +dt = 0.002 +nsteps = 500000 +; For exact run continuation or redoing part of a run +init_step = 0 +; mode for center of mass motion removal +comm-mode = Linear +; number of steps for center of mass motion removal +nstcomm = 1 +; group(s) for center of mass motion removal +comm-grps = + +; LANGEVIN DYNAMICS OPTIONS +; Temperature, friction coefficient (amu/ps) and random seed +bd-fric = 0 +ld-seed = 1993 + +; ENERGY MINIMIZATION OPTIONS +; Force tolerance and initial step-size +emtol = 10 +emstep = 0.01 +; Max number of iterations in relax_shells +niter = 20 +; Step size (1/ps^2) for minimization of flexible constraints +fcstep = 0 +; Frequency of steepest descents steps when doing CG +nstcgsteep = 1000 +nbfgscorr = 10 + +; OUTPUT CONTROL OPTIONS +; Output frequency for coords (x), velocities (v) and forces (f) +nstxout = 1000 +nstvout = 1000 +nstfout = 0 +; Checkpointing helps you continue after crashes +nstcheckpoint = 1000 +; Output frequency for energies to log file and energy file +nstlog = 100 +nstenergy = 100 +; Output frequency and precision for xtc file +nstxtcout = 500 +xtc-precision = 1000 +; This selects the subset of atoms for the xtc file. You can +; select multiple groups. By default all atoms will be written. +xtc-grps = +; Selection of energy groups +energygrps = System + +; long-range cut-off for switched potentials +rlistlong = -1 +cutoff-scheme = Verlet + +; NEIGHBORSEARCHING PARAMETERS +; nblist update frequency +nstlist = 50 +; ns algorithm (simple or grid) +ns_type = grid +; Periodic boundary conditions: xyz (default), no (vacuum) +; or full (infinite systems only) +pbc = xyz +; nblist cut-off +rlist = 0.85 + + +; OPTIONS FOR ELECTROSTATICS AND VDW +; Method for doing electrostatics +coulombtype = Cut-off +rcoulomb-switch = 0 +rcoulomb = 0.85 +; Dielectric constant (DC) for cut-off or DC of reaction field +epsilon-r = 1 +; Method for doing Van der Waals +vdw-type = Cut-off +; cut-off lengths +rvdw-switch = 0 +rvdw = 0.85 +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = Enerpres +; Extension of the potential lookup tables beyond the cut-off +table-extension = 1 +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.12 +; FFT grid size, when a value is 0 fourierspacing will be used +fourier_nx = 0 +fourier_ny = 0 +fourier_nz = 0 +; EWALD/PME/PPPM parameters +pme_order = 4 +ewald_rtol = 1e-05 +ewald_geometry = 3d +epsilon_surface = 0 +optimize_fft = no + +; GENERALIZED BORN ELECTROSTATICS +; Algorithm for calculating Born radii +gb_algorithm = Still +; Frequency of calculating the Born radii inside rlist +nstgbradii = 1 +; Cutoff for Born radii calculation; the contribution from atoms +; between rlist and rgbradii is updated every nstlist steps +rgbradii = 2 +; Salt concentration in M for Generalized Born models +gb_saltconc = 0 + +; IMPLICIT SOLVENT (for use with Generalized Born electrostatics) +implicit_solvent = No + +; OPTIONS FOR WEAK COUPLING ALGORITHMS +; Temperature coupling +Tcoupl = v-rescale +; Groups to couple separately +tc-grps = System +; Time constant (ps) and reference temperature (K) +tau_t = 0.1 +ref_t = 100 +; Pressure coupling +Pcoupl = no +Pcoupltype = isotropic +; Time constant (ps), compressibility (1/bar) and reference P (bar) +tau_p = 0.5 +compressibility = 4.5e-5 +ref_p = 1.0 + +; SIMULATED ANNEALING +; Type of annealing for each temperature group (no/single/periodic) +annealing = +; Number of time points to use for specifying annealing in each group +annealing_npoints = +; List of times at the annealing points for each group +annealing_time = +; Temp. at each annealing point, for each group. +annealing_temp = + +; GENERATE VELOCITIES FOR STARTUP RUN +gen_vel = yes +gen_temp = 100.0 +gen_seed = 173529 + +; OPTIONS FOR BONDS +constraints = all-bonds +; Type of constraint algorithm +constraint-algorithm = Lincs +; Do not constrain the start configuration +unconstrained-start = no +; Use successive overrelaxation to reduce the number of shake iterations +Shake-SOR = no +; Relative tolerance of shake +shake-tol = 1e-04 +; Highest order in the expansion of the constraint coupling matrix +lincs-order = 4 +; Number of iterations in the final step of LINCS. 1 is fine for +; normal simulations, but use 2 to conserve energy in NVE runs. +; For energy minimization with constraints it should be 4 to 8. +lincs-iter = 1 +; Lincs will write a warning to the stderr if in one step a bond +; rotates over more degrees than +lincs-warnangle = 30 +; Convert harmonic bonds to morse potentials +morse = no + +; ENERGY GROUP EXCLUSIONS +; Pairs of energy groups for which all non-bonded interactions are excluded +energygrp_excl = + +; NMR refinement stuff +; Distance restraints type: No, Simple or Ensemble +disre = No +; Force weighting of pairs in one distance restraint: Conservative or Equal +disre-weighting = Conservative +; Use sqrt of the time averaged times the instantaneous violation +disre-mixed = no +disre-fc = 1000 +disre-tau = 0 +; Output frequency for pair distances to energy file +nstdisreout = 100 +; Orientation restraints: No or Yes +orire = no +; Orientation restraints force constant and tau for time averaging +orire-fc = 0 +orire-tau = 0 +orire-fitgrp = +; Output frequency for trace(SD) to energy file +nstorireout = 100 + +; Free energy control stuff +free-energy = no +init-lambda = 0 +delta-lambda = 0 +sc-alpha = 0 +sc-sigma = 0.3 + +; Non-equilibrium MD stuff +acc-grps = +accelerate = +freezegrps = +freezedim = +cos-acceleration = 0 + +; Electric fields +; Format is number of terms (int) and for all terms an amplitude (real) +; and a phase angle (real) +E-x = +E-xt = +E-y = +E-yt = +E-z = +E-zt = + +; User defined thingies +user1-grps = +user2-grps = +userint1 = 0 +userint2 = 0 +userint3 = 0 +userint4 = 0 +userreal1 = 0 +userreal2 = 0 +userreal3 = 0 +userreal4 = 0 diff --git a/gromacs/atom.c b/gromacs/atom.c index 74afc7a..907297a 100644 --- a/gromacs/atom.c +++ b/gromacs/atom.c @@ -168,8 +168,109 @@ void createAtom(Atom *atom, Parameter *param) } } -int readAtom(Atom* atom, Parameter* param) -{ +int type_str2int(const char *type) { + if(strncmp(type, "Ar", 2) == 0) { return 0; } // Argon + fprintf(stderr, "Invalid atom type: %s\n", type); + exit(-1); + return -1; +} + +int readAtom(Atom* atom, Parameter* param) { + int len = strlen(param->input_file); + if(strncmp(¶m->input_file[len - 4], ".pdb", 4) == 0) { return readAtom_pdb(atom, param); } + if(strncmp(¶m->input_file[len - 4], ".dmp", 4) == 0) { return readAtom_dmp(atom, param); } + fprintf(stderr, "Invalid input file extension: %s\nValid choices are: pdb, dmp\n", param->input_file); + exit(-1); + return -1; +} + +int readAtom_pdb(Atom* atom, Parameter* param) { + FILE *fp = fopen(param->input_file, "r"); + char line[MAXLINE]; + int read_atoms = 0; + + if(!fp) { + fprintf(stderr, "Could not open input file: %s\n", param->input_file); + exit(-1); + return -1; + } + + while(!feof(fp)) { + fgets(line, MAXLINE, fp); + char *item = strtok(line, " "); + if(strncmp(item, "CRYST1", 6) == 0) { + param->xlo = 0.0; + param->xhi = atof(strtok(NULL, " ")); + param->ylo = 0.0; + param->yhi = atof(strtok(NULL, " ")); + param->zlo = 0.0; + param->zhi = atof(strtok(NULL, " ")); + param->xprd = param->xhi - param->xlo; + param->yprd = param->yhi - param->ylo; + param->zprd = param->zhi - param->zlo; + // alpha, beta, gamma, sGroup, z + } else if(strncmp(item, "ATOM", 4) == 0) { + char *label; + int atom_id, comp_id; + MD_FLOAT occupancy, charge; + atom_id = atoi(strtok(NULL, " ")) - 1; + + while(atom_id + 1 >= atom->Nmax) { + growAtom(atom); + } + + atom->type[atom_id] = type_str2int(strtok(NULL, " ")); + label = strtok(NULL, " "); + comp_id = atoi(strtok(NULL, " ")); + atom_x(atom_id) = atof(strtok(NULL, " ")); + atom_y(atom_id) = atof(strtok(NULL, " ")); + atom_z(atom_id) = atof(strtok(NULL, " ")); + atom->vx[atom_id] = 0.0; + atom->vy[atom_id] = 0.0; + atom->vz[atom_id] = 0.0; + occupancy = atof(strtok(NULL, " ")); + charge = atof(strtok(NULL, " ")); + atom->ntypes = MAX(atom->type[atom_id] + 1, atom->ntypes); + atom->Natoms++; + atom->Nlocal++; + read_atoms++; + } else if(strncmp(item, "HEADER", 6) == 0 || + strncmp(item, "REMARK", 6) == 0 || + strncmp(item, "MODEL", 5) == 0 || + strncmp(item, "TER", 3) == 0 || + strncmp(item, "ENDMDL", 6) == 0) { + // Do nothing + } else { + fprintf(stderr, "Invalid item: %s\n", item); + exit(-1); + return -1; + } + } + + if(!read_atoms) { + fprintf(stderr, "Input error: No atoms read!\n"); + exit(-1); + return -1; + } + + atom->epsilon = allocate(ALIGNMENT, atom->ntypes * atom->ntypes * sizeof(MD_FLOAT)); + atom->sigma6 = allocate(ALIGNMENT, atom->ntypes * atom->ntypes * sizeof(MD_FLOAT)); + atom->cutforcesq = allocate(ALIGNMENT, atom->ntypes * atom->ntypes * sizeof(MD_FLOAT)); + atom->cutneighsq = allocate(ALIGNMENT, atom->ntypes * atom->ntypes * sizeof(MD_FLOAT)); + for(int i = 0; i < atom->ntypes * atom->ntypes; i++) { + atom->epsilon[i] = param->epsilon; + atom->sigma6[i] = param->sigma6; + atom->cutneighsq[i] = param->cutneigh * param->cutneigh; + atom->cutforcesq[i] = param->cutforce * param->cutforce; + } + + fprintf(stdout, "Read %d atoms from %s\n", read_atoms, param->input_file); + fclose(fp); + return read_atoms; + +} + +int readAtom_dmp(Atom* atom, Parameter* param) { FILE *fp = fopen(param->input_file, "r"); char line[MAXLINE]; int natoms = 0; @@ -258,6 +359,7 @@ int readAtom(Atom* atom, Parameter* param) } fprintf(stdout, "Read %d atoms from %s\n", natoms, param->input_file); + fclose(fp); return natoms; } diff --git a/gromacs/includes/atom.h b/gromacs/includes/atom.h index 22c5c5f..70dc7af 100644 --- a/gromacs/includes/atom.h +++ b/gromacs/includes/atom.h @@ -59,6 +59,8 @@ typedef struct { extern void initAtom(Atom*); extern void createAtom(Atom*, Parameter*); extern int readAtom(Atom*, Parameter*); +extern int readAtom_pdb(Atom*, Parameter*); +extern int readAtom_dmp(Atom*, Parameter*); extern void growAtom(Atom*); extern void growClusters(Atom*); From 1a708f2d3b24ec592f822e09d01030db97a9ce7c Mon Sep 17 00:00:00 2001 From: Rafael Ravedutti Date: Thu, 24 Feb 2022 15:17:51 +0100 Subject: [PATCH 02/12] Add PDB reading functions to lammps variant Signed-off-by: Rafael Ravedutti --- gromacs/atom.c | 1 - lammps/atom.c | 103 ++++++++++++++++++++++++++++++++++++++++- lammps/includes/atom.h | 2 + 3 files changed, 104 insertions(+), 2 deletions(-) diff --git a/gromacs/atom.c b/gromacs/atom.c index 907297a..3dc3674 100644 --- a/gromacs/atom.c +++ b/gromacs/atom.c @@ -267,7 +267,6 @@ int readAtom_pdb(Atom* atom, Parameter* param) { fprintf(stdout, "Read %d atoms from %s\n", read_atoms, param->input_file); fclose(fp); return read_atoms; - } int readAtom_dmp(Atom* atom, Parameter* param) { diff --git a/lammps/atom.c b/lammps/atom.c index 5d41cd2..e46d9ee 100644 --- a/lammps/atom.c +++ b/lammps/atom.c @@ -161,7 +161,108 @@ void createAtom(Atom *atom, Parameter *param) } } -int readAtom(Atom* atom, Parameter* param) +int type_str2int(const char *type) { + if(strncmp(type, "Ar", 2) == 0) { return 0; } // Argon + fprintf(stderr, "Invalid atom type: %s\n", type); + exit(-1); + return -1; +} + +int readAtom(Atom* atom, Parameter* param) { + int len = strlen(param->input_file); + if(strncmp(¶m->input_file[len - 4], ".pdb", 4) == 0) { return readAtom_pdb(atom, param); } + if(strncmp(¶m->input_file[len - 4], ".dmp", 4) == 0) { return readAtom_dmp(atom, param); } + fprintf(stderr, "Invalid input file extension: %s\nValid choices are: pdb, dmp\n", param->input_file); + exit(-1); + return -1; +} + +int readAtom_pdb(Atom* atom, Parameter* param) { + FILE *fp = fopen(param->input_file, "r"); + char line[MAXLINE]; + int read_atoms = 0; + + if(!fp) { + fprintf(stderr, "Could not open input file: %s\n", param->input_file); + exit(-1); + return -1; + } + + while(!feof(fp)) { + fgets(line, MAXLINE, fp); + char *item = strtok(line, " "); + if(strncmp(item, "CRYST1", 6) == 0) { + param->xlo = 0.0; + param->xhi = atof(strtok(NULL, " ")); + param->ylo = 0.0; + param->yhi = atof(strtok(NULL, " ")); + param->zlo = 0.0; + param->zhi = atof(strtok(NULL, " ")); + param->xprd = param->xhi - param->xlo; + param->yprd = param->yhi - param->ylo; + param->zprd = param->zhi - param->zlo; + // alpha, beta, gamma, sGroup, z + } else if(strncmp(item, "ATOM", 4) == 0) { + char *label; + int atom_id, comp_id; + MD_FLOAT occupancy, charge; + atom_id = atoi(strtok(NULL, " ")) - 1; + + while(atom_id + 1 >= atom->Nmax) { + growAtom(atom); + } + + atom->type[atom_id] = type_str2int(strtok(NULL, " ")); + label = strtok(NULL, " "); + comp_id = atoi(strtok(NULL, " ")); + atom_x(atom_id) = atof(strtok(NULL, " ")); + atom_y(atom_id) = atof(strtok(NULL, " ")); + atom_z(atom_id) = atof(strtok(NULL, " ")); + atom->vx[atom_id] = 0.0; + atom->vy[atom_id] = 0.0; + atom->vz[atom_id] = 0.0; + occupancy = atof(strtok(NULL, " ")); + charge = atof(strtok(NULL, " ")); + atom->ntypes = MAX(atom->type[atom_id] + 1, atom->ntypes); + atom->Natoms++; + atom->Nlocal++; + read_atoms++; + } else if(strncmp(item, "HEADER", 6) == 0 || + strncmp(item, "REMARK", 6) == 0 || + strncmp(item, "MODEL", 5) == 0 || + strncmp(item, "TER", 3) == 0 || + strncmp(item, "ENDMDL", 6) == 0) { + // Do nothing + } else { + fprintf(stderr, "Invalid item: %s\n", item); + exit(-1); + return -1; + } + } + + if(!read_atoms) { + fprintf(stderr, "Input error: No atoms read!\n"); + exit(-1); + return -1; + } + + atom->epsilon = allocate(ALIGNMENT, atom->ntypes * atom->ntypes * sizeof(MD_FLOAT)); + atom->sigma6 = allocate(ALIGNMENT, atom->ntypes * atom->ntypes * sizeof(MD_FLOAT)); + atom->cutforcesq = allocate(ALIGNMENT, atom->ntypes * atom->ntypes * sizeof(MD_FLOAT)); + atom->cutneighsq = allocate(ALIGNMENT, atom->ntypes * atom->ntypes * sizeof(MD_FLOAT)); + for(int i = 0; i < atom->ntypes * atom->ntypes; i++) { + atom->epsilon[i] = param->epsilon; + atom->sigma6[i] = param->sigma6; + atom->cutneighsq[i] = param->cutneigh * param->cutneigh; + atom->cutforcesq[i] = param->cutforce * param->cutforce; + } + + fprintf(stdout, "Read %d atoms from %s\n", read_atoms, param->input_file); + fclose(fp); + return read_atoms; +} + +int readAtom_dmp(Atom* atom, Parameter* param) { FILE *fp = fopen(param->input_file, "r"); char line[MAXLINE]; diff --git a/lammps/includes/atom.h b/lammps/includes/atom.h index 70cef10..1f21df8 100644 --- a/lammps/includes/atom.h +++ b/lammps/includes/atom.h @@ -42,6 +42,8 @@ typedef struct { extern void initAtom(Atom*); extern void createAtom(Atom*, Parameter*); extern int readAtom(Atom*, Parameter*); +extern int readAtom_pdb(Atom*, Parameter*); +extern int readAtom_dmp(Atom*, Parameter*); extern void growAtom(Atom*); #ifdef AOS From fdd18df81639fa33823dec70524b0da8146f803e Mon Sep 17 00:00:00 2001 From: Rafael Ravedutti Date: Thu, 24 Feb 2022 16:42:58 +0100 Subject: [PATCH 03/12] Fix argon simulation Signed-off-by: Rafael Ravedutti --- gromacs/neighbor.c | 23 +++++++++++++++-------- 1 file changed, 15 insertions(+), 8 deletions(-) diff --git a/gromacs/neighbor.c b/gromacs/neighbor.c index 89f252f..308ccfb 100644 --- a/gromacs/neighbor.c +++ b/gromacs/neighbor.c @@ -92,16 +92,15 @@ void setupNeighbor(Parameter *param, Atom *atom) { MD_FLOAT atom_density = ((MD_FLOAT)(atom->Nlocal)) / ((xhi - xlo) * (yhi - ylo) * (zhi - zlo)); MD_FLOAT atoms_in_cell = MAX(CLUSTER_DIM_M, CLUSTER_DIM_N); - //MD_FLOAT atoms_in_cell = CLUSTER_DIM_M; - binsizex = cbrt(atoms_in_cell / atom_density); - binsizey = cbrt(atoms_in_cell / atom_density); - cutneighsq = cutneigh * cutneigh; - nbinx = (int)((xhi - xlo) / binsizex); - nbiny = (int)((yhi - ylo) / binsizey); - if(nbinx == 0) { nbinx = 1; } - if(nbiny == 0) { nbiny = 1; } + MD_FLOAT targetsizex = cbrt(atoms_in_cell / atom_density); + MD_FLOAT targetsizey = cbrt(atoms_in_cell / atom_density); + nbinx = MAX(1, (int)ceil((xhi - xlo) / targetsizex)); + nbiny = MAX(1, (int)ceil((yhi - ylo) / targetsizey)); + binsizex = (xhi - xlo) / nbinx; + binsizey = (yhi - ylo) / nbiny; bininvx = 1.0 / binsizex; bininvy = 1.0 / binsizey; + cutneighsq = cutneigh * cutneigh; coord = xlo - cutneigh - SMALL * xprd; mbinxlo = (int) (coord * bininvx); @@ -161,6 +160,14 @@ void setupNeighbor(Parameter *param, Atom *atom) { if (cluster_bins) { free(cluster_bins); } cluster_bins = (int*) malloc(mbins * clusters_per_bin * sizeof(int)); + + /* + DEBUG_MESSAGE("lo, hi = (%e, %e, %e), (%e, %e, %e)\n", xlo, ylo, zlo, xhi, yhi, zhi); + DEBUG_MESSAGE("binsize = %e, %e\n", binsizex, binsizey); + DEBUG_MESSAGE("mbin lo, hi = (%d, %d), (%d, %d)\n", mbinxlo, mbinylo, mbinxhi, mbinyhi); + DEBUG_MESSAGE("mbins = %d (%d x %d)\n", mbins, mbinx, mbiny); + DEBUG_MESSAGE("nextx = %d, nexty = %d\n", nextx, nexty); + */ } MD_FLOAT getBoundingBoxDistanceSq(Atom *atom, int ci, int cj) { From e637a26844b2b77195182afb7fce28ea843385d4 Mon Sep 17 00:00:00 2001 From: Rafael Ravedutti Date: Fri, 25 Feb 2022 14:19:48 +0100 Subject: [PATCH 04/12] Add percentage of atoms within cutoff radius when using GROMACS reference version Signed-off-by: Rafael Ravedutti --- gromacs/force_lj.c | 8 ++++++-- gromacs/includes/stats.h | 2 ++ gromacs/stats.c | 15 +++++++++++++-- 3 files changed, 21 insertions(+), 4 deletions(-) diff --git a/gromacs/force_lj.c b/gromacs/force_lj.c index cdd6b82..9d7238f 100644 --- a/gromacs/force_lj.c +++ b/gromacs/force_lj.c @@ -83,6 +83,9 @@ double computeForceLJ_ref(Parameter *param, Atom *atom, Neighbor *neighbor, Stat fix += delx * force; fiy += dely * force; fiz += delz * force; + addStat(stats->atoms_within_cutoff, 1); + } else { + addStat(stats->atoms_outside_cutoff, 1); } } } @@ -93,8 +96,9 @@ double computeForceLJ_ref(Parameter *param, Atom *atom, Neighbor *neighbor, Stat } } + addStat(stats->calculated_forces, 1); addStat(stats->num_neighs, numneighs); - addStat(stats->force_iters, (numneighs + VECTOR_WIDTH - 1) / VECTOR_WIDTH); + addStat(stats->force_iters, (long long int)((double)numneighs * CLUSTER_DIM_M / CLUSTER_DIM_N)); } LIKWID_MARKER_STOP("force"); @@ -250,7 +254,7 @@ double computeForceLJ_4xn(Parameter *param, Atom *atom, Neighbor *neighbor, Stat addStat(stats->calculated_forces, 1); addStat(stats->num_neighs, numneighs); - addStat(stats->force_iters, numneighs / 2); + addStat(stats->force_iters, (long long int)((double)numneighs * CLUSTER_DIM_M / CLUSTER_DIM_N)); } LIKWID_MARKER_STOP("force"); diff --git a/gromacs/includes/stats.h b/gromacs/includes/stats.h index 9c61788..4b08e3d 100644 --- a/gromacs/includes/stats.h +++ b/gromacs/includes/stats.h @@ -29,6 +29,8 @@ typedef struct { long long int calculated_forces; long long int num_neighs; long long int force_iters; + long long int atoms_within_cutoff; + long long int atoms_outside_cutoff; } Stats; void initStats(Stats *s); diff --git a/gromacs/stats.c b/gromacs/stats.c index 562a9fa..ccc6030 100644 --- a/gromacs/stats.c +++ b/gromacs/stats.c @@ -9,10 +9,13 @@ void initStats(Stats *s) { s->calculated_forces = 0; s->num_neighs = 0; s->force_iters = 0; + s->atoms_within_cutoff = 0; + s->atoms_outside_cutoff = 0; } void displayStatistics(Atom *atom, Parameter *param, Stats *stats, double *timer) { #ifdef COMPUTE_STATS + const int MxN = CLUSTER_DIM_M * CLUSTER_DIM_N; double avg_atoms_cluster = (double)(atom->Nlocal) / (double)(atom->Nclusters_local); double force_useful_volume = 1e-9 * ( (double)(atom->Nlocal * (param->ntimes + 1)) * (sizeof(MD_FLOAT) * 6 + sizeof(int)) + @@ -20,9 +23,11 @@ void displayStatistics(Atom *atom, Parameter *param, Stats *stats, double *timer double avg_neigh_atom = (stats->num_neighs * CLUSTER_DIM_N) / (double)(atom->Nlocal * (param->ntimes + 1)); double avg_neigh_cluster = (double)(stats->num_neighs) / (double)(stats->calculated_forces); double avg_simd = stats->force_iters / (double)(atom->Nlocal * (param->ntimes + 1)); -#ifdef EXPLICIT_TYPES + + #ifdef EXPLICIT_TYPES force_useful_volume += 1e-9 * (double)((atom->Nlocal * (param->ntimes + 1)) + stats->num_neighs) * sizeof(int); -#endif + #endif + printf("Statistics:\n"); printf("\tVector width: %d, Processor frequency: %.4f GHz\n", VECTOR_WIDTH, param->proc_freq); printf("\tAverage atoms per cluster: %.4f\n", avg_atoms_cluster); @@ -33,5 +38,11 @@ void displayStatistics(Atom *atom, Parameter *param, Stats *stats, double *timer printf("\tTotal number of SIMD iterations: %lld\n", stats->force_iters); printf("\tUseful read data volume for force computation: %.2fGB\n", force_useful_volume); printf("\tCycles/SIMD iteration: %.4f\n", timer[FORCE] * param->proc_freq * 1e9 / stats->force_iters); + + #ifdef USE_REFERENCE_VERSION + const double eff_pct = (double)stats->atoms_within_cutoff / (double)(stats->atoms_within_cutoff + stats->atoms_outside_cutoff) * 100.0; + printf("\tAtoms within/outside cutoff radius: %lld/%lld (%.2f%%)\n", stats->atoms_within_cutoff, stats->atoms_outside_cutoff, eff_pct); + #endif + #endif } From ed2929c8134d68678c7730acea322cfe06917358 Mon Sep 17 00:00:00 2001 From: Rafael Ravedutti Date: Fri, 25 Feb 2022 14:40:33 +0100 Subject: [PATCH 05/12] Add percentage of atoms within cutoff radius when using LAMMPS reference version Signed-off-by: Rafael Ravedutti --- Makefile | 2 +- lammps/force_lj.c | 5 +++++ lammps/includes/stats.h | 2 ++ lammps/stats.c | 15 +++++++++++++-- 4 files changed, 21 insertions(+), 3 deletions(-) diff --git a/Makefile b/Makefile index 76f3709..7986ebb 100644 --- a/Makefile +++ b/Makefile @@ -1,6 +1,6 @@ #CONFIGURE BUILD SYSTEM TARGET = MDBench-$(TAG)-$(OPT_SCHEME) -BUILD_DIR = ./$(TAG) +BUILD_DIR = ./$(TAG)-$(OPT_SCHEME) SRC_DIR = ./$(OPT_SCHEME) ASM_DIR = ./asm MAKE_DIR = ./ diff --git a/lammps/force_lj.c b/lammps/force_lj.c index 73c0269..5baa1e7 100644 --- a/lammps/force_lj.c +++ b/lammps/force_lj.c @@ -87,6 +87,11 @@ double computeForceLJ(Parameter *param, Atom *atom, Neighbor *neighbor, Stats *s fix += delx * force; fiy += dely * force; fiz += delz * force; +#ifdef USE_REFERENCE_VERSION + addStat(stats->atoms_within_cutoff, 1); + } else { + addStat(stats->atoms_outside_cutoff, 1); +#endif } } diff --git a/lammps/includes/stats.h b/lammps/includes/stats.h index 231119b..7b99870 100644 --- a/lammps/includes/stats.h +++ b/lammps/includes/stats.h @@ -28,6 +28,8 @@ typedef struct { long long int total_force_neighs; long long int total_force_iters; + long long int atoms_within_cutoff; + long long int atoms_outside_cutoff; } Stats; void initStats(Stats *s); diff --git a/lammps/stats.c b/lammps/stats.c index defaeac..1df7e5c 100644 --- a/lammps/stats.c +++ b/lammps/stats.c @@ -8,17 +8,22 @@ void initStats(Stats *s) { s->total_force_neighs = 0; s->total_force_iters = 0; + s->atoms_within_cutoff = 0; + s->atoms_outside_cutoff = 0; } void displayStatistics(Atom *atom, Parameter *param, Stats *stats, double *timer) { #ifdef COMPUTE_STATS + double force_useful_volume = 1e-9 * ( (double)(atom->Nlocal * (param->ntimes + 1)) * (sizeof(MD_FLOAT) * 6 + sizeof(int)) + (double)(stats->total_force_neighs) * (sizeof(MD_FLOAT) * 3 + sizeof(int)) ); double avg_neigh = stats->total_force_neighs / (double)(atom->Nlocal * (param->ntimes + 1)); double avg_simd = stats->total_force_iters / (double)(atom->Nlocal * (param->ntimes + 1)); -#ifdef EXPLICIT_TYPES + + #ifdef EXPLICIT_TYPES force_useful_volume += 1e-9 * (double)((atom->Nlocal * (param->ntimes + 1)) + stats->total_force_neighs) * sizeof(int); -#endif + #endif + printf("Statistics:\n"); printf("\tVector width: %d, Processor frequency: %.4f GHz\n", VECTOR_WIDTH, param->proc_freq); printf("\tAverage neighbors per atom: %.4f\n", avg_neigh); @@ -27,5 +32,11 @@ void displayStatistics(Atom *atom, Parameter *param, Stats *stats, double *timer printf("\tTotal number of SIMD iterations: %lld\n", stats->total_force_iters); printf("\tUseful read data volume for force computation: %.2fGB\n", force_useful_volume); printf("\tCycles/SIMD iteration: %.4f\n", timer[FORCE] * param->proc_freq * 1e9 / stats->total_force_iters); + + #ifdef USE_REFERENCE_VERSION + const double eff_pct = (double)stats->atoms_within_cutoff / (double)(stats->atoms_within_cutoff + stats->atoms_outside_cutoff) * 100.0; + printf("\tAtoms within/outside cutoff radius: %lld/%lld (%.2f%%)\n", stats->atoms_within_cutoff, stats->atoms_outside_cutoff, eff_pct); + #endif + #endif } From c62e4ea4ad6906cfb48e64b5d1b8130833310808 Mon Sep 17 00:00:00 2001 From: Rafael Ravedutti Date: Mon, 28 Feb 2022 16:10:09 +0100 Subject: [PATCH 06/12] Add clusters efficiency on stats Signed-off-by: Rafael Ravedutti --- gromacs/force_lj.c | 8 ++++++++ gromacs/includes/stats.h | 2 ++ gromacs/stats.c | 8 ++++++-- 3 files changed, 16 insertions(+), 2 deletions(-) diff --git a/gromacs/force_lj.c b/gromacs/force_lj.c index 9d7238f..07ed0e5 100644 --- a/gromacs/force_lj.c +++ b/gromacs/force_lj.c @@ -61,6 +61,7 @@ double computeForceLJ_ref(Parameter *param, Atom *atom, Neighbor *neighbor, Stat for(int k = 0; k < numneighs; k++) { int cj = neighs[k]; + int any = 0; MD_FLOAT *cjptr = cluster_pos_ptr(cj); for(int cii = 0; cii < CLUSTER_DIM_M; cii++) { MD_FLOAT xtmp = cluster_x(ciptr, cii); @@ -83,6 +84,7 @@ double computeForceLJ_ref(Parameter *param, Atom *atom, Neighbor *neighbor, Stat fix += delx * force; fiy += dely * force; fiz += delz * force; + any = 1; addStat(stats->atoms_within_cutoff, 1); } else { addStat(stats->atoms_outside_cutoff, 1); @@ -90,6 +92,12 @@ double computeForceLJ_ref(Parameter *param, Atom *atom, Neighbor *neighbor, Stat } } + if(any != 0) { + addStat(stats->clusters_within_cutoff, 1); + } else { + addStat(stats->clusters_outside_cutoff, 1); + } + cluster_x(cifptr, cii) += fix; cluster_y(cifptr, cii) += fiy; cluster_z(cifptr, cii) += fiz; diff --git a/gromacs/includes/stats.h b/gromacs/includes/stats.h index 4b08e3d..df022d0 100644 --- a/gromacs/includes/stats.h +++ b/gromacs/includes/stats.h @@ -31,6 +31,8 @@ typedef struct { long long int force_iters; long long int atoms_within_cutoff; long long int atoms_outside_cutoff; + long long int clusters_within_cutoff; + long long int clusters_outside_cutoff; } Stats; void initStats(Stats *s); diff --git a/gromacs/stats.c b/gromacs/stats.c index ccc6030..5f62918 100644 --- a/gromacs/stats.c +++ b/gromacs/stats.c @@ -11,6 +11,8 @@ void initStats(Stats *s) { s->force_iters = 0; s->atoms_within_cutoff = 0; s->atoms_outside_cutoff = 0; + s->clusters_within_cutoff = 0; + s->clusters_outside_cutoff = 0; } void displayStatistics(Atom *atom, Parameter *param, Stats *stats, double *timer) { @@ -40,8 +42,10 @@ void displayStatistics(Atom *atom, Parameter *param, Stats *stats, double *timer printf("\tCycles/SIMD iteration: %.4f\n", timer[FORCE] * param->proc_freq * 1e9 / stats->force_iters); #ifdef USE_REFERENCE_VERSION - const double eff_pct = (double)stats->atoms_within_cutoff / (double)(stats->atoms_within_cutoff + stats->atoms_outside_cutoff) * 100.0; - printf("\tAtoms within/outside cutoff radius: %lld/%lld (%.2f%%)\n", stats->atoms_within_cutoff, stats->atoms_outside_cutoff, eff_pct); + const double atoms_eff = (double)stats->atoms_within_cutoff / (double)(stats->atoms_within_cutoff + stats->atoms_outside_cutoff) * 100.0; + printf("\tAtoms within/outside cutoff radius: %lld/%lld (%.2f%%)\n", stats->atoms_within_cutoff, stats->atoms_outside_cutoff, atoms_eff); + const double clusters_eff = (double)stats->clusters_within_cutoff / (double)(stats->clusters_within_cutoff + stats->clusters_outside_cutoff) * 100.0; + printf("\tClusters within/outside cutoff radius: %lld/%lld (%.2f%%)\n", stats->clusters_within_cutoff, stats->clusters_outside_cutoff, clusters_eff); #endif #endif From 1389f89fb798a1cd7f362f72dbd7f247eb0987ec Mon Sep 17 00:00:00 2001 From: Rafael Ravedutti Date: Mon, 28 Feb 2022 17:20:39 +0100 Subject: [PATCH 07/12] Add prunning kernel Signed-off-by: Rafael Ravedutti --- gromacs/includes/neighbor.h | 1 + gromacs/includes/parameter.h | 1 + gromacs/main.c | 5 +++++ gromacs/neighbor.c | 41 ++++++++++++++++++++++++++++++++++++ 4 files changed, 48 insertions(+) diff --git a/gromacs/includes/neighbor.h b/gromacs/includes/neighbor.h index 1b83efb..d1fbb5f 100644 --- a/gromacs/includes/neighbor.h +++ b/gromacs/includes/neighbor.h @@ -37,6 +37,7 @@ extern void initNeighbor(Neighbor*, Parameter*); extern void setupNeighbor(Parameter*, Atom*); extern void binatoms(Atom*); extern void buildNeighbor(Atom*, Neighbor*); +extern void pruneNeighbor(Parameter*, Atom*, Neighbor*); extern void sortAtom(Atom*); extern void buildClusters(Atom*); extern void binClusters(Atom*); diff --git a/gromacs/includes/parameter.h b/gromacs/includes/parameter.h index bff46dd..5cb151a 100644 --- a/gromacs/includes/parameter.h +++ b/gromacs/includes/parameter.h @@ -42,6 +42,7 @@ typedef struct { int ntimes; int nstat; int every; + int prune_every; MD_FLOAT dt; MD_FLOAT dtforce; MD_FLOAT cutforce; diff --git a/gromacs/main.c b/gromacs/main.c index b1a5cda..e25911a 100644 --- a/gromacs/main.c +++ b/gromacs/main.c @@ -75,6 +75,7 @@ void init(Parameter *param) { param->mass = 1.0; param->dtforce = 0.5 * param->dt; param->every = 20; + param->prune_every = 1000; param->proc_freq = 2.4; } @@ -278,6 +279,10 @@ int main(int argc, char** argv) { initialIntegrate(¶m, &atom); if((n + 1) % param.every) { + if(!((n + 1) % param.prune_every)) { + pruneNeighbor(¶m, &atom, &neighbor); + } + updatePbc(&atom, ¶m, 0); } else { timer[NEIGH] += reneighbour(¶m, &atom, &neighbor); diff --git a/gromacs/neighbor.c b/gromacs/neighbor.c index 308ccfb..3d86183 100644 --- a/gromacs/neighbor.c +++ b/gromacs/neighbor.c @@ -381,6 +381,47 @@ void buildNeighbor(Atom *atom, Neighbor *neighbor) { DEBUG_MESSAGE("buildNeighbor end\n"); } +void pruneNeighbor(Parameter *param, Atom *atom, Neighbor *neighbor) { + DEBUG_MESSAGE("pruneNeighbor start\n"); + int nall = atom->Nclusters_local + atom->Nclusters_ghost; + //MD_FLOAT cutsq = param->cutforce * param->cutforce; + MD_FLOAT cutsq = cutneighsq; + + for(int ci = 0; ci < atom->Nclusters_local; ci++) { + int *neighs = &neighbor->neighbors[ci * neighbor->maxneighs]; + int numneighs = neighbor->numneigh[ci]; + int k = 0; + + // Remove dummy clusters if necessary + if(CLUSTER_DIM_N > CLUSTER_DIM_M) { + while(neighs[numneighs - 1] == nall - 1) { + numneighs--; + } + } + + while(k < numneighs) { + int cj = neighs[k]; + if(atomDistanceInRange(atom, ci, cj, cutsq)) { + k++; + } else { + numneighs--; + neighs[k] = neighs[numneighs]; + } + } + + // Readd dummy clusters if necessary + if(CLUSTER_DIM_N > CLUSTER_DIM_M) { + while(numneighs % (CLUSTER_DIM_N / CLUSTER_DIM_M)) { + neighs[numneighs++] = nall - 1; // Last cluster is always a dummy cluster + } + } + + neighbor->numneigh[ci] = numneighs; + } + + DEBUG_MESSAGE("pruneNeighbor end\n"); +} + /* internal subroutines */ MD_FLOAT bindist(int i, int j) { MD_FLOAT delx, dely, delz; From 022aa75c75abf8d3595f6505cd94b6a08cf164e7 Mon Sep 17 00:00:00 2001 From: Rafael Ravedutti Date: Mon, 28 Feb 2022 22:34:42 +0100 Subject: [PATCH 08/12] Add cutoff radius and skin as parameters of simulation Signed-off-by: Rafael Ravedutti --- gromacs/includes/parameter.h | 1 + gromacs/main.c | 44 +++++++++++++++++++----------------- lammps/includes/parameter.h | 1 + lammps/main.c | 44 +++++++++++++++++++----------------- 4 files changed, 48 insertions(+), 42 deletions(-) diff --git a/gromacs/includes/parameter.h b/gromacs/includes/parameter.h index 5cb151a..84a0cdb 100644 --- a/gromacs/includes/parameter.h +++ b/gromacs/includes/parameter.h @@ -46,6 +46,7 @@ typedef struct { MD_FLOAT dt; MD_FLOAT dtforce; MD_FLOAT cutforce; + MD_FLOAT skin; MD_FLOAT cutneigh; int nx, ny, nz; MD_FLOAT lattice; diff --git a/gromacs/main.c b/gromacs/main.c index e25911a..2c5f013 100644 --- a/gromacs/main.c +++ b/gromacs/main.c @@ -69,7 +69,8 @@ void init(Parameter *param) { param->ny = 32; param->nz = 32; param->cutforce = 2.5; - param->cutneigh = param->cutforce + 0.30; + param->skin = 0.3; + param->cutneigh = param->cutforce + param->skin; param->temp = 1.44; param->nstat = 100; param->mass = 1.0; @@ -193,56 +194,54 @@ int main(int argc, char** argv) { for(int i = 0; i < argc; i++) { - if((strcmp(argv[i], "-f") == 0)) - { + if((strcmp(argv[i], "-f") == 0)) { if((param.force_field = str2ff(argv[++i])) < 0) { fprintf(stderr, "Invalid force field!\n"); exit(-1); } continue; } - if((strcmp(argv[i], "-i") == 0)) - { + if((strcmp(argv[i], "-i") == 0)) { param.input_file = strdup(argv[++i]); continue; } - if((strcmp(argv[i], "-e") == 0)) - { + if((strcmp(argv[i], "-e") == 0)) { param.eam_file = strdup(argv[++i]); continue; } - if((strcmp(argv[i], "-n") == 0) || (strcmp(argv[i], "--nsteps") == 0)) - { + if((strcmp(argv[i], "-n") == 0) || (strcmp(argv[i], "--nsteps") == 0)) { param.ntimes = atoi(argv[++i]); continue; } - if((strcmp(argv[i], "-nx") == 0)) - { + if((strcmp(argv[i], "-nx") == 0)) { param.nx = atoi(argv[++i]); continue; } - if((strcmp(argv[i], "-ny") == 0)) - { + if((strcmp(argv[i], "-ny") == 0)) { param.ny = atoi(argv[++i]); continue; } - if((strcmp(argv[i], "-nz") == 0)) - { + if((strcmp(argv[i], "-nz") == 0)) { param.nz = atoi(argv[++i]); continue; } - if((strcmp(argv[i], "--freq") == 0)) - { + if((strcmp(argv[i], "-r") == 0) || (strcmp(argv[i], "--radius") == 0)) { + param.cutforce = atof(argv[++i]); + continue; + } + if((strcmp(argv[i], "-s") == 0) || (strcmp(argv[i], "--skin") == 0)) { + param.skin = atof(argv[++i]); + continue; + } + if((strcmp(argv[i], "--freq") == 0)) { param.proc_freq = atof(argv[++i]); continue; } - if((strcmp(argv[i], "--vtk") == 0)) - { + if((strcmp(argv[i], "--vtk") == 0)) { param.vtk_file = strdup(argv[++i]); continue; } - if((strcmp(argv[i], "-h") == 0) || (strcmp(argv[i], "--help") == 0)) - { + if((strcmp(argv[i], "-h") == 0) || (strcmp(argv[i], "--help") == 0)) { printf("MD Bench: A minimalistic re-implementation of miniMD\n"); printf(HLINE); printf("-f : force field (lj or eam), default lj\n"); @@ -250,6 +249,8 @@ int main(int argc, char** argv) { printf("-e : input file for EAM\n"); printf("-n / --nsteps : set number of timesteps for simulation\n"); printf("-nx/-ny/-nz : set linear dimension of systembox in x/y/z direction\n"); + printf("-r / --radius : set cutoff radius\n"); + printf("-s / --skin : set skin (verlet buffer)\n"); printf("--freq : processor frequency (GHz)\n"); printf("--vtk : VTK file for visualization\n"); printf(HLINE); @@ -257,6 +258,7 @@ int main(int argc, char** argv) { } } + param.cutneigh = param.cutforce + param.skin; setup(¶m, &eam, &atom, &neighbor, &stats); computeThermo(0, ¶m, &atom); #if defined(MEM_TRACER) || defined(INDEX_TRACER) diff --git a/lammps/includes/parameter.h b/lammps/includes/parameter.h index bff46dd..0a21d09 100644 --- a/lammps/includes/parameter.h +++ b/lammps/includes/parameter.h @@ -44,6 +44,7 @@ typedef struct { int every; MD_FLOAT dt; MD_FLOAT dtforce; + MD_FLOAT skin; MD_FLOAT cutforce; MD_FLOAT cutneigh; int nx, ny, nz; diff --git a/lammps/main.c b/lammps/main.c index ebb2dbd..bdf67b5 100644 --- a/lammps/main.c +++ b/lammps/main.c @@ -63,7 +63,8 @@ void init(Parameter *param) param->ny = 32; param->nz = 32; param->cutforce = 2.5; - param->cutneigh = param->cutforce + 0.30; + param->skin = 0.3; + param->cutneigh = param->cutforce + param->skin; param->temp = 1.44; param->nstat = 100; param->mass = 1.0; @@ -186,56 +187,54 @@ int main(int argc, char** argv) for(int i = 0; i < argc; i++) { - if((strcmp(argv[i], "-f") == 0)) - { + if((strcmp(argv[i], "-f") == 0)) { if((param.force_field = str2ff(argv[++i])) < 0) { fprintf(stderr, "Invalid force field!\n"); exit(-1); } continue; } - if((strcmp(argv[i], "-i") == 0)) - { + if((strcmp(argv[i], "-i") == 0)) { param.input_file = strdup(argv[++i]); continue; } - if((strcmp(argv[i], "-e") == 0)) - { + if((strcmp(argv[i], "-e") == 0)) { param.eam_file = strdup(argv[++i]); continue; } - if((strcmp(argv[i], "-n") == 0) || (strcmp(argv[i], "--nsteps") == 0)) - { + if((strcmp(argv[i], "-n") == 0) || (strcmp(argv[i], "--nsteps") == 0)) { param.ntimes = atoi(argv[++i]); continue; } - if((strcmp(argv[i], "-nx") == 0)) - { + if((strcmp(argv[i], "-nx") == 0)) { param.nx = atoi(argv[++i]); continue; } - if((strcmp(argv[i], "-ny") == 0)) - { + if((strcmp(argv[i], "-ny") == 0)) { param.ny = atoi(argv[++i]); continue; } - if((strcmp(argv[i], "-nz") == 0)) - { + if((strcmp(argv[i], "-nz") == 0)) { param.nz = atoi(argv[++i]); continue; } - if((strcmp(argv[i], "--freq") == 0)) - { + if((strcmp(argv[i], "-r") == 0) || (strcmp(argv[i], "--radius") == 0)) { + param.cutforce = atof(argv[++i]); + continue; + } + if((strcmp(argv[i], "-s") == 0) || (strcmp(argv[i], "--skin") == 0)) { + param.skin = atof(argv[++i]); + continue; + } + if((strcmp(argv[i], "--freq") == 0)) { param.proc_freq = atof(argv[++i]); continue; } - if((strcmp(argv[i], "--vtk") == 0)) - { + if((strcmp(argv[i], "--vtk") == 0)) { param.vtk_file = strdup(argv[++i]); continue; } - if((strcmp(argv[i], "-h") == 0) || (strcmp(argv[i], "--help") == 0)) - { + if((strcmp(argv[i], "-h") == 0) || (strcmp(argv[i], "--help") == 0)) { printf("MD Bench: A minimalistic re-implementation of miniMD\n"); printf(HLINE); printf("-f : force field (lj or eam), default lj\n"); @@ -243,6 +242,8 @@ int main(int argc, char** argv) printf("-e : input file for EAM\n"); printf("-n / --nsteps : set number of timesteps for simulation\n"); printf("-nx/-ny/-nz : set linear dimension of systembox in x/y/z direction\n"); + printf("-r / --radius : set cutoff radius\n"); + printf("-s / --skin : set skin (verlet buffer)\n"); printf("--freq : processor frequency (GHz)\n"); printf("--vtk : VTK file for visualization\n"); printf(HLINE); @@ -250,6 +251,7 @@ int main(int argc, char** argv) } } + param.cutneigh = param.cutforce + param.skin; setup(¶m, &eam, &atom, &neighbor, &stats); computeThermo(0, ¶m, &atom); #if defined(MEM_TRACER) || defined(INDEX_TRACER) From af92800c64b2b502bd6bd749b82fb906b3ec5f0b Mon Sep 17 00:00:00 2001 From: Rafael Ravedutti Date: Wed, 2 Mar 2022 23:12:04 +0100 Subject: [PATCH 09/12] Add SIMD version with AVX (no AVX2) and XTC output Signed-off-by: Rafael Ravedutti --- Makefile | 9 +++++ config.mk | 10 +++-- gromacs/includes/parameter.h | 5 ++- gromacs/includes/simd.h | 78 +++++++++++++++++++++++++----------- gromacs/includes/xtc.h | 37 +++++++++++++++++ gromacs/main.c | 38 ++++++++++++++++-- gromacs/xtc.c | 71 ++++++++++++++++++++++++++++++++ include_GROMACS.mk | 11 +++++ 8 files changed, 228 insertions(+), 31 deletions(-) create mode 100644 gromacs/includes/xtc.h create mode 100644 gromacs/xtc.c create mode 100644 include_GROMACS.mk diff --git a/Makefile b/Makefile index 7986ebb..e214557 100644 --- a/Makefile +++ b/Makefile @@ -10,6 +10,7 @@ Q ?= @ include $(MAKE_DIR)/config.mk include $(MAKE_DIR)/include_$(TAG).mk include $(MAKE_DIR)/include_LIKWID.mk +include $(MAKE_DIR)/include_GROMACS.mk INCLUDES += -I./$(SRC_DIR)/includes ifeq ($(strip $(DATA_LAYOUT)),AOS) @@ -52,6 +53,10 @@ ifeq ($(strip $(COMPUTE_STATS)),true) DEFINES += -DCOMPUTE_STATS endif +ifeq ($(strip $(XTC_OUTPUT)),true) + DEFINES += -DXTC_OUTPUT +endif + ifeq ($(strip $(USE_REFERENCE_VERSION)),true) DEFINES += -DUSE_REFERENCE_VERSION endif @@ -64,6 +69,10 @@ ifneq ($(VECTOR_WIDTH),) DEFINES += -DVECTOR_WIDTH=$(VECTOR_WIDTH) endif +ifeq ($(strip $(NO_AVX2)),true) + DEFINES += -DNO_AVX2 +endif + VPATH = $(SRC_DIR) $(ASM_DIR) ASM = $(patsubst $(SRC_DIR)/%.c, $(BUILD_DIR)/%.s,$(wildcard $(SRC_DIR)/*.c)) OVERWRITE:= $(patsubst $(ASM_DIR)/%-new.s, $(BUILD_DIR)/%.o,$(wildcard $(ASM_DIR)/*-new.s)) diff --git a/config.mk b/config.mk index 62206d8..6a27e04 100644 --- a/config.mk +++ b/config.mk @@ -1,9 +1,9 @@ # Compiler tag (GCC/CLANG/ICC) TAG ?= ICC # Optimization scheme (lammps/gromacs/clusters_per_bin) -OPT_SCHEME = gromacs +OPT_SCHEME ?= gromacs # Enable likwid (true or false) -ENABLE_LIKWID ?= false +ENABLE_LIKWID ?= true # SP or DP DATA_TYPE ?= DP # AOS or SOA @@ -24,7 +24,9 @@ MEM_TRACER ?= false # Trace indexes and distances for gather-md (true or false) INDEX_TRACER ?= false # Vector width (elements) for index and distance tracer -VECTOR_WIDTH ?= 8 +VECTOR_WIDTH ?= 4 +# When vector width is 4 but AVX2 is not supported (AVX only), set this to true +NO_AVX2 ?= true # Compute statistics COMPUTE_STATS ?= true @@ -33,6 +35,8 @@ COMPUTE_STATS ?= true CLUSTER_LAYOUT ?= SOA # Use reference version USE_REFERENCE_VERSION ?= false +# Enable XTC output +XTC_OUTPUT ?= false #Feature options OPTIONS = -DALIGNMENT=64 diff --git a/gromacs/includes/parameter.h b/gromacs/includes/parameter.h index 84a0cdb..c5a03a5 100644 --- a/gromacs/includes/parameter.h +++ b/gromacs/includes/parameter.h @@ -33,6 +33,7 @@ typedef struct { int force_field; char* input_file; char* vtk_file; + char *xtc_file; MD_FLOAT epsilon; MD_FLOAT sigma6; MD_FLOAT temp; @@ -41,8 +42,10 @@ typedef struct { int ntypes; int ntimes; int nstat; - int every; + int reneigh_every; int prune_every; + int x_out_every; + int v_out_every; MD_FLOAT dt; MD_FLOAT dtforce; MD_FLOAT cutforce; diff --git a/gromacs/includes/simd.h b/gromacs/includes/simd.h index 9e1f443..ad86e7b 100644 --- a/gromacs/includes/simd.h +++ b/gromacs/includes/simd.h @@ -41,10 +41,10 @@ static inline MD_SIMD_FLOAT simd_mul(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b) { return static inline MD_SIMD_FLOAT simd_fma(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b, MD_SIMD_FLOAT c) { return _mm512_fmadd_pd(a, b, c); } static inline MD_SIMD_FLOAT simd_reciprocal(MD_SIMD_FLOAT a) { return _mm512_rcp14_pd(a); } static inline MD_SIMD_FLOAT simd_masked_add(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b, MD_SIMD_MASK m) { return _mm512_mask_add_pd(a, m, a, b); } -static inline MD_SIMD_MASK simd_mask_from_u32(unsigned int a) { return _cvtu32_mask8(a); } -static inline MD_SIMD_MASK simd_mask_to_u32(unsigned int a) { return _cvtmask8_u32(a); } static inline MD_SIMD_MASK simd_mask_and(MD_SIMD_MASK a, MD_SIMD_MASK b) { return _kand_mask8(a, b); } static inline MD_SIMD_MASK simd_mask_cond_lt(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b) { return _mm512_cmp_pd_mask(a, b, _CMP_LT_OQ); } +static inline MD_SIMD_MASK simd_mask_from_u32(unsigned int a) { return _cvtu32_mask8(a); } +static inline unsigned int simd_mask_to_u32(MD_SIMD_MASK a) { return _cvtmask8_u32(a); } static MD_SIMD_FLOAT simd_load2(MD_FLOAT *c0, MD_FLOAT *c1, int d) { MD_SIMD_FLOAT x; @@ -64,39 +64,55 @@ static inline MD_FLOAT simd_horizontal_sum(MD_SIMD_FLOAT a) { MD_SIMD_FLOAT x = _mm512_add_pd(a, _mm512_shuffle_f64x2(a, a, 0xee)); x = _mm512_add_pd(x, _mm512_shuffle_f64x2(x, x, 0x11)); x = _mm512_add_pd(x, _mm512_permute_pd(x, 0x01)); - return *((double *) &x); + return *((MD_FLOAT *) &x); } -#else // AVX2 +#else // AVX or AVX2 #define MD_SIMD_FLOAT __m256d + +#ifdef NO_AVX2 +#define MD_SIMD_MASK __m256d +#else #define MD_SIMD_MASK __mmask8 +#endif static inline MD_SIMD_FLOAT simd_broadcast(double scalar) { return _mm256_set1_pd(scalar); } static inline MD_SIMD_FLOAT simd_zero() { return _mm256_set1_pd(0.0); } static inline MD_SIMD_FLOAT simd_add(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b) { return _mm256_add_pd(a, b); } static inline MD_SIMD_FLOAT simd_sub(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b) { return _mm256_sub_pd(a, b); } static inline MD_SIMD_FLOAT simd_mul(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b) { return _mm256_mul_pd(a, b); } -static inline MD_SIMD_FLOAT simd_fma(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b, MD_SIMD_FLOAT c) { return _mm256_fmadd_pd(a, b, c); } -static inline MD_SIMD_FLOAT simd_reciprocal(MD_SIMD_FLOAT a) { return _mm256_rcp14_pd(a); } -static inline MD_SIMD_FLOAT simd_masked_add(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b, MD_SIMD_MASK m) { return _mm256_mask_add_pd(a, m, a, b); } -static inline MD_SIMD_MASK simd_mask_from_u32(unsigned int a) { return _cvtu32_mask8(a); } -static inline MD_SIMD_MASK simd_mask_to_u32(unsigned int a) { return _cvtmask8_u32(a); } -static inline MD_SIMD_MASK simd_mask_and(MD_SIMD_MASK a, MD_SIMD_MASK b) { return _kand_mask8(a, b); } -static inline MD_SIMD_MASK simd_mask_cond_lt(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b) { return _mm256_cmp_pd_mask(a, b, _CMP_LT_OQ); } -static MD_SIMD_FLOAT simd_load(MD_FLOAT *c0, int d) { - MD_SIMD_FLOAT x; -#ifdef CLUSTER_AOS - __m128i aos_gather_vindex = _mm128_set_epi32(9, 6, 3, 0); - __m128i vindex = _mm128_add_epi32(aos_gather_vindex, _mm128_set1_epi32(d)); - x = _mm256_i32gather_pd(c0, vindex, sizeof(double)); -#else - x = _mm256_load_pd(&c0[d * CLUSTER_DIM_M]); -#endif - return x; +#ifdef NO_AVX2 +static inline MD_SIMD_FLOAT simd_reciprocal(MD_SIMD_FLOAT a) { return _mm256_cvtps_pd(_mm_rcp_ps(_mm256_cvtpd_ps(a))); } +static inline MD_SIMD_FLOAT simd_fma(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b, MD_SIMD_FLOAT c) { return simd_add(simd_mul(a, b), c); } +static inline MD_SIMD_FLOAT simd_masked_add(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b, MD_SIMD_MASK m) { return simd_add(a, _mm256_and_pd(b, m)); } +static inline MD_SIMD_MASK simd_mask_cond_lt(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b) { return _mm256_cmp_pd(a, b, _CMP_LT_OQ); } +static inline MD_SIMD_MASK simd_mask_and(MD_SIMD_MASK a, MD_SIMD_MASK b) { return _mm256_and_pd(a, b); } +// TODO: Initialize all diagonal cases and just select the proper one (all bits set or diagonal) based on cond0 +static inline MD_SIMD_MASK simd_mask_from_u32(unsigned int a) { + const unsigned long long int all = 0xFFFFFFFFFFFFFFFF; + const unsigned long long int none = 0x0; + return _mm256_castsi256_pd(_mm256_set_epi64x((a & 0x8) ? all : none, (a & 0x4) ? all : none, (a & 0x2) ? all : none, (a & 0x1) ? all : none)); } - +// TODO: Implement this, althrough it is just required for debugging +static inline int simd_mask_to_u32(MD_SIMD_MASK a) { return 0; } +static inline MD_FLOAT simd_horizontal_sum(MD_SIMD_FLOAT a) { + __m128d a0, a1; + a = _mm256_add_pd(a, _mm256_permute_pd(a, 0b0101)); + a0 = _mm256_castpd256_pd128(a); + a1 = _mm256_extractf128_pd(a, 0x1); + a0 = _mm_add_sd(a0, a1); + return *((MD_FLOAT *) &a0); +} +#else +static inline MD_SIMD_FLOAT simd_reciprocal(MD_SIMD_FLOAT a) { return _mm256_rcp14_pd(a); } +static inline MD_SIMD_FLOAT simd_fma(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b, MD_SIMD_FLOAT c) { return _mm256_fmadd_pd(a, b, c); } +static inline MD_SIMD_FLOAT simd_masked_add(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b, MD_SIMD_MASK m) { return _mm256_mask_add_pd(a, m, a, b); } +static inline MD_SIMD_MASK simd_mask_cond_lt(MD_SIMD_FLOAT a, MD_SIMD_FLOAT b) { return _mm256_cmp_pd_mask(a, b, _CMP_LT_OQ); } +static inline MD_SIMD_MASK simd_mask_and(MD_SIMD_MASK a, MD_SIMD_MASK b) { return _kand_mask8(a, b); } +static inline MD_SIMD_MASK simd_mask_from_u32(unsigned int a) { return _cvtu32_mask8(a); } +static inline unsigned int simd_mask_to_u32(MD_SIMD_MASK a) { return _cvtmask8_u32(a); } static inline MD_FLOAT simd_horizontal_sum(MD_SIMD_FLOAT a) { __m128d a0, a1; // test with shuffle & add as an alternative to hadd later @@ -104,7 +120,23 @@ static inline MD_FLOAT simd_horizontal_sum(MD_SIMD_FLOAT a) { a0 = _mm256_castpd256_pd128(a); a1 = _mm256_extractf128_pd(a, 0x1); a0 = _mm_add_sd(a0, a1); - return *((double *) &a0); + return *((MD_FLOAT *) &a0); +} +#endif + +static MD_SIMD_FLOAT simd_load(MD_FLOAT *c0, int d) { + MD_SIMD_FLOAT x; +#ifdef CLUSTER_AOS + #ifdef NO_AVX2 + #error "Not possible to use AoS cluster layout without AVX2 support!" + #endif + __m128i aos_gather_vindex = _mm128_set_epi32(9, 6, 3, 0); + __m128i vindex = _mm128_add_epi32(aos_gather_vindex, _mm128_set1_epi32(d)); + x = _mm256_i32gather_pd(c0, vindex, sizeof(double)); +#else + x = _mm256_load_pd(&c0[d * CLUSTER_DIM_M]); +#endif + return x; } #endif diff --git a/gromacs/includes/xtc.h b/gromacs/includes/xtc.h new file mode 100644 index 0000000..96ecfc6 --- /dev/null +++ b/gromacs/includes/xtc.h @@ -0,0 +1,37 @@ +/* + * ======================================================================================= + * + * Author: Jan Eitzinger (je), jan.eitzinger@fau.de + * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg + * + * This file is part of MD-Bench. + * + * MD-Bench is free software: you can redistribute it and/or modify it + * under the terms of the GNU Lesser General Public License as published + * by the Free Software Foundation, either version 3 of the License, or + * (at your option) any later version. + * + * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY + * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A + * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more + * details. + * + * You should have received a copy of the GNU Lesser General Public License along + * with MD-Bench. If not, see . + * ======================================================================================= + */ +#include + +#ifndef __XTC_H_ +#define __XTC_H_ + +#ifdef XTC_OUTPUT +void xtc_init(const char *, Atom*, int); +void xtc_write(Atom*, int, int, int); +void xtc_end(); +#else +#define xtc_init(a,b,c) +#define xtc_write(a,b,c,d) +#define xtc_end() +#endif +#endif diff --git a/gromacs/main.c b/gromacs/main.c index 2c5f013..773ee09 100644 --- a/gromacs/main.c +++ b/gromacs/main.c @@ -41,6 +41,7 @@ #include #include #include +#include #include #define HLINE "----------------------------------------------------------------------------\n" @@ -58,6 +59,7 @@ extern double computeForceEam(Eam*, Parameter*, Atom*, Neighbor*, Stats*); void init(Parameter *param) { param->input_file = NULL; param->vtk_file = NULL; + param->xtc_file = NULL; param->force_field = FF_LJ; param->epsilon = 1.0; param->sigma6 = 1.0; @@ -75,8 +77,10 @@ void init(Parameter *param) { param->nstat = 100; param->mass = 1.0; param->dtforce = 0.5 * param->dt; - param->every = 20; + param->reneigh_every = 20; param->prune_every = 1000; + param->x_out_every = 20; + param->v_out_every = 5; param->proc_freq = 2.4; } @@ -241,6 +245,15 @@ int main(int argc, char** argv) { param.vtk_file = strdup(argv[++i]); continue; } + if((strcmp(argv[i], "--xtc") == 0)) { + #ifndef XTC_OUTPUT + fprintf(stderr, "XTC not available, set XTC_OUTPUT option in config.mk file and recompile MD-Bench!"); + exit(-1); + #else + param.xtc_file = strdup(argv[++i]); + #endif + continue; + } if((strcmp(argv[i], "-h") == 0) || (strcmp(argv[i], "--help") == 0)) { printf("MD Bench: A minimalistic re-implementation of miniMD\n"); printf(HLINE); @@ -253,6 +266,7 @@ int main(int argc, char** argv) { printf("-s / --skin : set skin (verlet buffer)\n"); printf("--freq : processor frequency (GHz)\n"); printf("--vtk : VTK file for visualization\n"); + printf("--xtc : XTC file for visualization\n"); printf(HLINE); exit(EXIT_SUCCESS); } @@ -277,10 +291,14 @@ int main(int argc, char** argv) { write_data_to_vtk_file(param.vtk_file, &atom, 0); } + if(param.xtc_file != NULL) { + xtc_init(param.xtc_file, &atom, 0); + } + for(int n = 0; n < param.ntimes; n++) { initialIntegrate(¶m, &atom); - if((n + 1) % param.every) { + if((n + 1) % param.reneigh_every) { if(!((n + 1) % param.prune_every)) { pruneNeighbor(¶m, &atom, &neighbor); } @@ -306,14 +324,26 @@ int main(int argc, char** argv) { computeThermo(n + 1, ¶m, &atom); } - if(param.vtk_file != NULL) { - write_data_to_vtk_file(param.vtk_file, &atom, n + 1); + int write_pos = !((n + 1) % param.x_out_every); + int write_vel = !((n + 1) % param.v_out_every); + if(write_pos || write_vel) { + if(param.vtk_file != NULL) { + write_data_to_vtk_file(param.vtk_file, &atom, n + 1); + } + + if(param.xtc_file != NULL) { + xtc_write(&atom, n + 1, write_pos, write_vel); + } } } timer[TOTAL] = getTimeStamp() - timer[TOTAL]; computeThermo(-1, ¶m, &atom); + if(param.xtc_file != NULL) { + xtc_end(); + } + printf(HLINE); printf("Force field: %s\n", ff2str(param.force_field)); printf("Data layout for positions: %s\n", POS_DATA_LAYOUT); diff --git a/gromacs/xtc.c b/gromacs/xtc.c new file mode 100644 index 0000000..d381f40 --- /dev/null +++ b/gromacs/xtc.c @@ -0,0 +1,71 @@ +/* + * ======================================================================================= + * + * Author: Jan Eitzinger (je), jan.eitzinger@fau.de + * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg + * + * This file is part of MD-Bench. + * + * MD-Bench is free software: you can redistribute it and/or modify it + * under the terms of the GNU Lesser General Public License as published + * by the Free Software Foundation, either version 3 of the License, or + * (at your option) any later version. + * + * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY + * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A + * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more + * details. + * + * You should have received a copy of the GNU Lesser General Public License along + * with MD-Bench. If not, see . + * ======================================================================================= + */ +#include +//--- +#include +#include +#include + +#ifdef XTC_OUTPUT +#include + +static struct t_fileio *xtc_file = NULL; +static rvec *x_buf = NULL; +static rvec basis[3]; + +void xtc_init(const char *filename, Atom *atom, int timestep) { + basis[0][XX] = 1.0; + basis[0][YY] = 0.0; + basis[0][ZZ] = 0.0; + basis[1][XX] = 0.0; + basis[1][YY] = 1.0; + basis[1][ZZ] = 0.0; + basis[2][XX] = 0.0; + basis[2][YY] = 0.0; + basis[2][ZZ] = 1.0; + + xtc_file = open_xtc(filename, "w"); + x_buf = (rvec *) allocate(ALIGNMENT, sizeof(rvec) * (atom->Nlocal + 1)); + xtc_write(atom, timestep, 1, 1); +} + +void xtc_write(Atom *atom, int timestep, int write_pos, int write_vel) { + int i = 0; + for(int ci = 0; ci < atom->Nclusters_local; ++ci) { + MD_FLOAT *cptr = cluster_pos_ptr(ci); + for(int cii = 0; cii < atom->clusters[ci].natoms; ++cii) { + x_buf[i][XX] = cluster_x(cptr, cii); + x_buf[i][YY] = cluster_y(cptr, cii); + x_buf[i][ZZ] = cluster_z(cptr, cii); + i++; + } + } + + write_xtc(xtc_file, atom->Nlocal, timestep, 0.0, (const rvec *) basis, (const rvec *) x_buf, 1000); +} + +void xtc_end() { + free(x_buf); + close_xtc(xtc_file); +} +#endif diff --git a/include_GROMACS.mk b/include_GROMACS.mk new file mode 100644 index 0000000..d91198d --- /dev/null +++ b/include_GROMACS.mk @@ -0,0 +1,11 @@ +GROMACS_PATH=/apps/Gromacs/2018.1-mkl +GROMACS_INC ?= -I${GROMACS_PATH}/include +GROMACS_DEFINES ?= +GROMACS_LIB ?= -L${GROMACS_PATH}/lib64 + +ifeq ($(strip $(XTC_OUTPUT)),true) +INCLUDES += ${GROMACS_INC} +DEFINES += ${GROMACS_DEFINES} +LIBS += -lgromacs +LFLAGS += ${GROMACS_LIB} +endif From aae29a5b5aa574cd15b82fa6ba69ccd99dc19bf3 Mon Sep 17 00:00:00 2001 From: Rafael Ravedutti Date: Thu, 3 Mar 2022 20:03:33 +0100 Subject: [PATCH 10/12] Add code to read GRO files Signed-off-by: Rafael Ravedutti --- config.mk | 6 +- gromacs/atom.c | 131 ++++++++++++++++++++++++++++------------ gromacs/includes/atom.h | 1 + gromacs/main.c | 4 ++ include_ICC.mk | 4 +- 5 files changed, 102 insertions(+), 44 deletions(-) diff --git a/config.mk b/config.mk index 6a27e04..ad520f9 100644 --- a/config.mk +++ b/config.mk @@ -11,7 +11,7 @@ DATA_LAYOUT ?= AOS # Assembly syntax to generate (ATT/INTEL) ASM_SYNTAX ?= ATT # Debug -DEBUG ?= false +DEBUG ?= true # Number of times to run the atoms loop on stubbed variant ATOMS_LOOP_RUNS ?= 1 @@ -24,9 +24,9 @@ MEM_TRACER ?= false # Trace indexes and distances for gather-md (true or false) INDEX_TRACER ?= false # Vector width (elements) for index and distance tracer -VECTOR_WIDTH ?= 4 +VECTOR_WIDTH ?= 8 # When vector width is 4 but AVX2 is not supported (AVX only), set this to true -NO_AVX2 ?= true +NO_AVX2 ?= false # Compute statistics COMPUTE_STATS ?= true diff --git a/gromacs/atom.c b/gromacs/atom.c index 3dc3674..49f4074 100644 --- a/gromacs/atom.c +++ b/gromacs/atom.c @@ -41,8 +41,7 @@ #define MAX(a,b) ((a) > (b) ? (a) : (b)) #endif -void initAtom(Atom *atom) -{ +void initAtom(Atom *atom) { atom->x = NULL; atom->y = NULL; atom->z = NULL; atom->vx = NULL; atom->vy = NULL; atom->vz = NULL; atom->cl_x = NULL; @@ -65,8 +64,7 @@ void initAtom(Atom *atom) atom->clusters = NULL; } -void createAtom(Atom *atom, Parameter *param) -{ +void createAtom(Atom *atom, Parameter *param) { MD_FLOAT xlo = 0.0; MD_FLOAT xhi = param->xprd; MD_FLOAT ylo = 0.0; MD_FLOAT yhi = param->yprd; MD_FLOAT zlo = 0.0; MD_FLOAT zhi = param->zprd; @@ -106,47 +104,25 @@ void createAtom(Atom *atom, Parameter *param) int subboxdim = 8; while(oz * subboxdim <= khi) { - k = oz * subboxdim + sz; j = oy * subboxdim + sy; i = ox * subboxdim + sx; - if(((i + j + k) % 2 == 0) && - (i >= ilo) && (i <= ihi) && - (j >= jlo) && (j <= jhi) && - (k >= klo) && (k <= khi)) { - + if(((i + j + k) % 2 == 0) && (i >= ilo) && (i <= ihi) && (j >= jlo) && (j <= jhi) && (k >= klo) && (k <= khi)) { xtmp = 0.5 * alat * i; ytmp = 0.5 * alat * j; ztmp = 0.5 * alat * k; - if( xtmp >= xlo && xtmp < xhi && - ytmp >= ylo && ytmp < yhi && - ztmp >= zlo && ztmp < zhi ) { - - n = k * (2 * param->ny) * (2 * param->nx) + - j * (2 * param->nx) + - i + 1; - - for(m = 0; m < 5; m++) { - myrandom(&n); - } + if(xtmp >= xlo && xtmp < xhi && ytmp >= ylo && ytmp < yhi && ztmp >= zlo && ztmp < zhi ) { + n = k * (2 * param->ny) * (2 * param->nx) + j * (2 * param->nx) + i + 1; + for(m = 0; m < 5; m++) { myrandom(&n); } vxtmp = myrandom(&n); - - for(m = 0; m < 5; m++){ - myrandom(&n); - } + for(m = 0; m < 5; m++){ myrandom(&n); } vytmp = myrandom(&n); - - for(m = 0; m < 5; m++) { - myrandom(&n); - } + for(m = 0; m < 5; m++) { myrandom(&n); } vztmp = myrandom(&n); - if(atom->Nlocal == atom->Nmax) { - growAtom(atom); - } - + if(atom->Nlocal == atom->Nmax) { growAtom(atom); } atom_x(atom->Nlocal) = xtmp; atom_y(atom->Nlocal) = ytmp; atom_z(atom->Nlocal) = ztmp; @@ -159,7 +135,6 @@ void createAtom(Atom *atom, Parameter *param) } sx++; - if(sx == subboxdim) { sx = 0; sy++; } if(sy == subboxdim) { sy = 0; sz++; } if(sz == subboxdim) { sz = 0; ox++; } @@ -178,8 +153,9 @@ int type_str2int(const char *type) { int readAtom(Atom* atom, Parameter* param) { int len = strlen(param->input_file); if(strncmp(¶m->input_file[len - 4], ".pdb", 4) == 0) { return readAtom_pdb(atom, param); } + if(strncmp(¶m->input_file[len - 4], ".gro", 4) == 0) { return readAtom_gro(atom, param); } if(strncmp(¶m->input_file[len - 4], ".dmp", 4) == 0) { return readAtom_dmp(atom, param); } - fprintf(stderr, "Invalid input file extension: %s\nValid choices are: pdb, dmp\n", param->input_file); + fprintf(stderr, "Invalid input file extension: %s\nValid choices are: pdb, gro, dmp\n", param->input_file); exit(-1); return -1; } @@ -269,6 +245,85 @@ int readAtom_pdb(Atom* atom, Parameter* param) { return read_atoms; } +int readAtom_gro(Atom* atom, Parameter* param) { + FILE *fp = fopen(param->input_file, "r"); + char line[MAXLINE]; + char desc[MAXLINE]; + int read_atoms = 0; + int atoms_to_read = 0; + int i = 0; + + if(!fp) { + fprintf(stderr, "Could not open input file: %s\n", param->input_file); + exit(-1); + return -1; + } + + fgets(desc, MAXLINE, fp); + for(i = 0; desc[i] != '\n'; i++); + desc[i] = '\0'; + fgets(line, MAXLINE, fp); + atoms_to_read = atoi(strtok(line, " ")); + fprintf(stdout, "System: %s with %d atoms\n", desc, atoms_to_read); + + while(!feof(fp) && read_atoms < atoms_to_read) { + fgets(line, MAXLINE, fp); + char *label = strtok(line, " "); + int type = type_str2int(strtok(NULL, " ")); + int atom_id = atoi(strtok(NULL, " ")) - 1; + atom_id = read_atoms; + while(atom_id + 1 >= atom->Nmax) { + growAtom(atom); + } + + atom->type[atom_id] = type; + atom_x(atom_id) = atof(strtok(NULL, " ")); + atom_y(atom_id) = atof(strtok(NULL, " ")); + atom_z(atom_id) = atof(strtok(NULL, " ")); + atom->vx[atom_id] = atof(strtok(NULL, " ")); + atom->vy[atom_id] = atof(strtok(NULL, " ")); + atom->vz[atom_id] = atof(strtok(NULL, " ")); + atom->ntypes = MAX(atom->type[atom_id] + 1, atom->ntypes); + atom->Natoms++; + atom->Nlocal++; + read_atoms++; + } + + if(!feof(fp)) { + fgets(line, MAXLINE, fp); + param->xlo = 0.0; + param->xhi = atof(strtok(line, " ")); + param->ylo = 0.0; + param->yhi = atof(strtok(NULL, " ")); + param->zlo = 0.0; + param->zhi = atof(strtok(NULL, " ")); + param->xprd = param->xhi - param->xlo; + param->yprd = param->yhi - param->ylo; + param->zprd = param->zhi - param->zlo; + } + + if(read_atoms != atoms_to_read) { + fprintf(stderr, "Input error: Number of atoms read do not match (%d/%d).\n", read_atoms, atoms_to_read); + exit(-1); + return -1; + } + + atom->epsilon = allocate(ALIGNMENT, atom->ntypes * atom->ntypes * sizeof(MD_FLOAT)); + atom->sigma6 = allocate(ALIGNMENT, atom->ntypes * atom->ntypes * sizeof(MD_FLOAT)); + atom->cutforcesq = allocate(ALIGNMENT, atom->ntypes * atom->ntypes * sizeof(MD_FLOAT)); + atom->cutneighsq = allocate(ALIGNMENT, atom->ntypes * atom->ntypes * sizeof(MD_FLOAT)); + for(int i = 0; i < atom->ntypes * atom->ntypes; i++) { + atom->epsilon[i] = param->epsilon; + atom->sigma6[i] = param->sigma6; + atom->cutneighsq[i] = param->cutneigh * param->cutneigh; + atom->cutforcesq[i] = param->cutforce * param->cutforce; + } + + fprintf(stdout, "Read %d atoms from %s\n", read_atoms, param->input_file); + fclose(fp); + return read_atoms; +} + int readAtom_dmp(Atom* atom, Parameter* param) { FILE *fp = fopen(param->input_file, "r"); char line[MAXLINE]; @@ -362,8 +417,7 @@ int readAtom_dmp(Atom* atom, Parameter* param) { return natoms; } -void growAtom(Atom *atom) -{ +void growAtom(Atom *atom) { int nold = atom->Nmax; atom->Nmax += DELTA; @@ -380,8 +434,7 @@ void growAtom(Atom *atom) atom->type = (int *) reallocate(atom->type, ALIGNMENT, atom->Nmax * sizeof(int), nold * sizeof(int)); } -void growClusters(Atom *atom) -{ +void growClusters(Atom *atom) { int nold = atom->Nclusters_max; atom->Nclusters_max += DELTA; atom->clusters = (Cluster*) reallocate(atom->clusters, ALIGNMENT, atom->Nclusters_max * sizeof(Cluster), nold * sizeof(Cluster)); diff --git a/gromacs/includes/atom.h b/gromacs/includes/atom.h index 70dc7af..9b912c2 100644 --- a/gromacs/includes/atom.h +++ b/gromacs/includes/atom.h @@ -60,6 +60,7 @@ extern void initAtom(Atom*); extern void createAtom(Atom*, Parameter*); extern int readAtom(Atom*, Parameter*); extern int readAtom_pdb(Atom*, Parameter*); +extern int readAtom_gro(Atom*, Parameter*); extern int readAtom_dmp(Atom*, Parameter*); extern void growAtom(Atom*); extern void growClusters(Atom*); diff --git a/gromacs/main.c b/gromacs/main.c index 773ee09..573531d 100644 --- a/gromacs/main.c +++ b/gromacs/main.c @@ -229,6 +229,10 @@ int main(int argc, char** argv) { param.nz = atoi(argv[++i]); continue; } + if((strcmp(argv[i], "-m") == 0) || (strcmp(argv[i], "--mass") == 0)) { + param.mass = atof(argv[++i]); + continue; + } if((strcmp(argv[i], "-r") == 0) || (strcmp(argv[i], "--radius") == 0)) { param.cutforce = atof(argv[++i]); continue; diff --git a/include_ICC.mk b/include_ICC.mk index ba4b548..2f49bfb 100644 --- a/include_ICC.mk +++ b/include_ICC.mk @@ -4,7 +4,7 @@ LINKER = $(CC) OPENMP = #-qopenmp PROFILE = #-profile-functions -g -pg OPTS = -Ofast -xCORE-AVX512 -qopt-zmm-usage=high $(PROFILE) -#OPTS = -fast -xCORE-AVX2 $(PROFILE) +#OPTS = -Ofast -xCORE-AVX2 $(PROFILE) #OPTS = -fast -xAVX $(PROFILE) #OPTS = -fast -xSSE4.2 $(PROFILE) #OPTS = -fast -no-vec $(PROFILE) @@ -12,6 +12,6 @@ OPTS = -Ofast -xCORE-AVX512 -qopt-zmm-usage=high $(PROFILE) CFLAGS = $(PROFILE) -restrict $(OPENMP) $(OPTS) ASFLAGS = #-masm=intel LFLAGS = $(PROFILE) $(OPTS) $(OPENMP) -DEFINES = -D_GNU_SOURCE #-DLIKWID_PERFMON +DEFINES = -std=c11 -pedantic-errors -D_GNU_SOURCE #-DLIKWID_PERFMON INCLUDES = #$(LIKWID_INC) LIBS = -lm #$(LIKWID_LIB) -llikwid From ba6785a865cfbbf98d74116f944ee3b5644a92aa Mon Sep 17 00:00:00 2001 From: Rafael Ravedutti Date: Sat, 5 Mar 2022 03:21:52 +0100 Subject: [PATCH 11/12] Allow parameter reading from files and update data Signed-off-by: Rafael Ravedutti --- config.mk | 2 +- data/anneal.mdp | 233 ---- data/argon.top | 22 - data/argon_1000/argon_1ns.gro | 1003 +++++++++++++++++ data/argon_1000/conf.gro | 1003 +++++++++++++++++ data/{md.mdp => argon_1000/grompp.mdp} | 71 +- data/argon_1000/mdbench_params.conf | 10 + data/argon_1000/tprout.gro | 1003 +++++++++++++++++ data/argon_start.pdb | 106 -- data/{ => copper_melting}/Cu_u3.eam | 0 data/{ => copper_melting}/Cu_u6.eam | 0 .../input_eam_cu_one_atomtype_20x20x20.dmp | 0 .../input_lj_cu_one_atomtype_20x20x20.dmp | 0 .../input_lj_cu_two_atomtypes_20x20x20.dmp | 0 data/heatup.mdp | 233 ---- gromacs/atom.c | 10 - gromacs/includes/atom.h | 2 + gromacs/includes/parameter.h | 7 + gromacs/includes/util.h | 8 + gromacs/main.c | 51 +- gromacs/parameter.c | 156 +++ gromacs/thermo.c | 2 - 22 files changed, 3246 insertions(+), 676 deletions(-) delete mode 100644 data/anneal.mdp delete mode 100644 data/argon.top create mode 100644 data/argon_1000/argon_1ns.gro create mode 100644 data/argon_1000/conf.gro rename data/{md.mdp => argon_1000/grompp.mdp} (82%) create mode 100644 data/argon_1000/mdbench_params.conf create mode 100644 data/argon_1000/tprout.gro delete mode 100644 data/argon_start.pdb rename data/{ => copper_melting}/Cu_u3.eam (100%) rename data/{ => copper_melting}/Cu_u6.eam (100%) rename data/{ => copper_melting}/input_eam_cu_one_atomtype_20x20x20.dmp (100%) rename data/{ => copper_melting}/input_lj_cu_one_atomtype_20x20x20.dmp (100%) rename data/{ => copper_melting}/input_lj_cu_two_atomtypes_20x20x20.dmp (100%) delete mode 100644 data/heatup.mdp create mode 100644 gromacs/parameter.c diff --git a/config.mk b/config.mk index ad520f9..3e8bb88 100644 --- a/config.mk +++ b/config.mk @@ -11,7 +11,7 @@ DATA_LAYOUT ?= AOS # Assembly syntax to generate (ATT/INTEL) ASM_SYNTAX ?= ATT # Debug -DEBUG ?= true +DEBUG ?= false # Number of times to run the atoms loop on stubbed variant ATOMS_LOOP_RUNS ?= 1 diff --git a/data/anneal.mdp b/data/anneal.mdp deleted file mode 100644 index 782f9d0..0000000 --- a/data/anneal.mdp +++ /dev/null @@ -1,233 +0,0 @@ -; -; File 'mdout.mdp' was generated -; By user: bert (1001) -; On host: bertp3 -; At date: Sat Dec 4 13:41:42 2004 -; - -; VARIOUS PREPROCESSING OPTIONS -include = -define = - -; RUN CONTROL PARAMETERS -integrator = md -; Start time and timestep in ps -tinit = 0 -dt = 0.002 -nsteps = 500000 -; For exact run continuation or redoing part of a run -init_step = 0 -; mode for center of mass motion removal -comm-mode = Angular -; number of steps for center of mass motion removal -nstcomm = 1 -; group(s) for center of mass motion removal -comm-grps = - -; LANGEVIN DYNAMICS OPTIONS -; Temperature, friction coefficient (amu/ps) and random seed -bd-fric = 0 -ld-seed = 1993 - -; ENERGY MINIMIZATION OPTIONS -; Force tolerance and initial step-size -emtol = 10 -emstep = 0.01 -; Max number of iterations in relax_shells -niter = 20 -; Step size (1/ps^2) for minimization of flexible constraints -fcstep = 0 -; Frequency of steepest descents steps when doing CG -nstcgsteep = 1000 -nbfgscorr = 10 - -; OUTPUT CONTROL OPTIONS -; Output frequency for coords (x), velocities (v) and forces (f) -nstxout = 5000 -nstvout = 5000 -nstfout = 0 -; Checkpointing helps you continue after crashes -nstcheckpoint = 1000 -; Output frequency for energies to log file and energy file -nstlog = 500 -nstenergy = 500 -; Output frequency and precision for xtc file -nstxtcout = 500 -xtc-precision = 1000 -; This selects the subset of atoms for the xtc file. You can -; select multiple groups. By default all atoms will be written. -xtc-grps = -; Selection of energy groups -energygrps = System - -; long-range cut-off for switched potentials -rlistlong = -1 -cutoff-scheme = Verlet - -; NEIGHBORSEARCHING PARAMETERS -; nblist update frequency -nstlist = 50 -; ns algorithm (simple or grid) -ns_type = grid -; Periodic boundary conditions: xyz (default), no (vacuum) -; or full (infinite systems only) -pbc = xyz -; nblist cut-off -rlist = 0.85 - - -; OPTIONS FOR ELECTROSTATICS AND VDW -; Method for doing electrostatics -coulombtype = Cut-off -rcoulomb-switch = 0 -rcoulomb = 0.85 -; Dielectric constant (DC) for cut-off or DC of reaction field -epsilon-r = 1 -; Method for doing Van der Waals -vdw-type = Cut-off -; cut-off lengths -rvdw-switch = 0 -rvdw = 0.85 -; Apply long range dispersion corrections for Energy and Pressure -DispCorr = Enerpres -; Extension of the potential lookup tables beyond the cut-off -table-extension = 1 -; Spacing for the PME/PPPM FFT grid -fourierspacing = 0.12 -; FFT grid size, when a value is 0 fourierspacing will be used -fourier_nx = 0 -fourier_ny = 0 -fourier_nz = 0 -; EWALD/PME/PPPM parameters -pme_order = 4 -ewald_rtol = 1e-05 -ewald_geometry = 3d -epsilon_surface = 0 -optimize_fft = no - -; GENERALIZED BORN ELECTROSTATICS -; Algorithm for calculating Born radii -gb_algorithm = Still -; Frequency of calculating the Born radii inside rlist -nstgbradii = 1 -; Cutoff for Born radii calculation; the contribution from atoms -; between rlist and rgbradii is updated every nstlist steps -rgbradii = 2 -; Salt concentration in M for Generalized Born models -gb_saltconc = 0 - -; IMPLICIT SOLVENT (for use with Generalized Born electrostatics) -implicit_solvent = No - -; OPTIONS FOR WEAK COUPLING ALGORITHMS -; Temperature coupling -Tcoupl = v-rescale -; Groups to couple separately -tc-grps = System -; Time constant (ps) and reference temperature (K) -tau_t = 0.1 -ref_t = 100 -; Pressure coupling -Pcoupl = no -Pcoupltype = isotropic -; Time constant (ps), compressibility (1/bar) and reference P (bar) -tau_p = 0.5 -compressibility = 4.5e-5 -ref_p = 1.0 - -; SIMULATED ANNEALING -; Type of annealing for each temperature group (no/single/periodic) -annealing = single -; Number of time points to use for specifying annealing in each group -annealing_npoints = 2 -; List of times at the annealing points for each group -annealing_time = 0 1000 -; Temp. at each annealing point, for each group. -annealing_temp = 100 25 - -; GENERATE VELOCITIES FOR STARTUP RUN -gen_vel = yes -gen_temp = 100.0 -gen_seed = 173529 - -; OPTIONS FOR BONDS -constraints = all-bonds -; Type of constraint algorithm -constraint-algorithm = Lincs -; Do not constrain the start configuration -unconstrained-start = no -; Use successive overrelaxation to reduce the number of shake iterations -Shake-SOR = no -; Relative tolerance of shake -shake-tol = 1e-04 -; Highest order in the expansion of the constraint coupling matrix -lincs-order = 4 -; Number of iterations in the final step of LINCS. 1 is fine for -; normal simulations, but use 2 to conserve energy in NVE runs. -; For energy minimization with constraints it should be 4 to 8. -lincs-iter = 1 -; Lincs will write a warning to the stderr if in one step a bond -; rotates over more degrees than -lincs-warnangle = 30 -; Convert harmonic bonds to morse potentials -morse = no - -; ENERGY GROUP EXCLUSIONS -; Pairs of energy groups for which all non-bonded interactions are excluded -energygrp_excl = - -; NMR refinement stuff -; Distance restraints type: No, Simple or Ensemble -disre = No -; Force weighting of pairs in one distance restraint: Conservative or Equal -disre-weighting = Conservative -; Use sqrt of the time averaged times the instantaneous violation -disre-mixed = no -disre-fc = 1000 -disre-tau = 0 -; Output frequency for pair distances to energy file -nstdisreout = 100 -; Orientation restraints: No or Yes -orire = no -; Orientation restraints force constant and tau for time averaging -orire-fc = 0 -orire-tau = 0 -orire-fitgrp = -; Output frequency for trace(SD) to energy file -nstorireout = 100 - -; Free energy control stuff -free-energy = no -init-lambda = 0 -delta-lambda = 0 -sc-alpha = 0 -sc-sigma = 0.3 - -; Non-equilibrium MD stuff -acc-grps = -accelerate = -freezegrps = -freezedim = -cos-acceleration = 0 - -; Electric fields -; Format is number of terms (int) and for all terms an amplitude (real) -; and a phase angle (real) -E-x = -E-xt = -E-y = -E-yt = -E-z = -E-zt = - -; User defined thingies -user1-grps = -user2-grps = -userint1 = 0 -userint2 = 0 -userint3 = 0 -userint4 = 0 -userreal1 = 0 -userreal2 = 0 -userreal3 = 0 -userreal4 = 0 diff --git a/data/argon.top b/data/argon.top deleted file mode 100644 index 2977bb1..0000000 --- a/data/argon.top +++ /dev/null @@ -1,22 +0,0 @@ -[ defaults ] -; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ - 1 1 no 1.0 1.0 - -[ atomtypes ] -AR 39.948 0.0 A 0.00622127 9.69576e-06 - -[ moleculetype ] -; molname nrexcl -Ar 1 - -[ atoms ] -; id at type res nr residu name at name cg nr charge -1 AR 1 Ar Ar 1 0 - -[ system ] -; Name -Argon - -[ molecules ] -; Compound #mols -AR 100 diff --git a/data/argon_1000/argon_1ns.gro b/data/argon_1000/argon_1ns.gro new file mode 100644 index 0000000..2140cd5 --- /dev/null +++ b/data/argon_1000/argon_1ns.gro @@ -0,0 +1,1003 @@ +Liquid Argon + 1000 + 1Ar Ar 1 3.161 1.507 3.589 0.0242 -0.2053 0.0663 + 2Ar Ar 2 2.972 2.939 3.571 0.1221 0.0089 -0.0002 + 3Ar Ar 3 0.171 1.364 3.379 0.0135 -0.0147 -0.0322 + 4Ar Ar 4 0.894 0.204 3.400 -0.0092 0.2397 -0.0435 + 5Ar Ar 5 2.097 1.272 0.595 0.2613 0.0143 0.1279 + 6Ar Ar 6 2.396 2.819 0.859 0.0118 0.2976 0.0759 + 7Ar Ar 7 1.538 2.853 1.546 0.0499 -0.0308 0.0989 + 8Ar Ar 8 2.039 0.943 2.889 -0.1910 0.1084 0.0158 + 9Ar Ar 9 0.025 2.030 1.223 0.1248 -0.1205 0.0395 + 10Ar Ar 10 0.653 0.702 2.996 0.0846 -0.0436 -0.0588 + 11Ar Ar 11 1.209 0.283 2.184 -0.0949 -0.0005 -0.0686 + 12Ar Ar 12 1.601 0.619 1.056 -0.0044 0.2070 0.0933 + 13Ar Ar 13 0.816 2.841 3.391 -0.0512 0.0019 0.0439 + 14Ar Ar 14 0.961 2.271 1.165 -0.1133 0.0003 0.0128 + 15Ar Ar 15 2.597 1.153 2.436 -0.0164 0.1913 -0.2126 + 16Ar Ar 16 3.349 2.336 3.395 0.2275 0.0161 0.0446 + 17Ar Ar 17 2.807 0.497 1.245 -0.0142 0.0920 0.0321 + 18Ar Ar 18 3.072 0.866 1.759 -0.0918 -0.0096 -0.0251 + 19Ar Ar 19 0.566 0.482 3.535 0.1324 0.1543 0.0805 + 20Ar Ar 20 2.572 2.246 0.510 0.0718 -0.0333 0.0268 + 21Ar Ar 21 2.095 0.926 0.595 -0.0467 -0.1112 -0.0417 + 22Ar Ar 22 1.838 0.394 3.434 0.1869 -0.0529 -0.0817 + 23Ar Ar 23 0.590 1.830 1.724 0.0229 -0.0146 0.1596 + 24Ar Ar 24 2.655 1.276 1.385 -0.1436 0.0611 -0.1343 + 25Ar Ar 25 1.853 0.935 0.965 -0.1901 0.1275 0.1137 + 26Ar Ar 26 0.973 3.021 1.295 -0.0378 0.1057 -0.0783 + 27Ar Ar 27 1.828 3.084 1.504 0.1811 -0.0219 0.0194 + 28Ar Ar 28 3.356 0.075 1.135 0.0401 -0.1909 0.0288 + 29Ar Ar 29 2.721 1.711 2.879 0.0104 -0.0588 0.0824 + 30Ar Ar 30 2.216 0.749 2.591 -0.1318 0.1314 0.0019 + 31Ar Ar 31 2.217 2.801 0.539 0.0005 -0.0496 -0.0051 + 32Ar Ar 32 1.761 2.729 2.946 0.0663 0.0489 -0.0099 + 33Ar Ar 33 0.482 0.276 0.842 -0.1312 0.1223 0.2670 + 34Ar Ar 34 2.584 1.737 0.881 0.0322 -0.0579 -0.0149 + 35Ar Ar 35 1.884 0.738 1.671 0.0785 0.0580 0.1347 + 36Ar Ar 36 0.923 0.285 0.921 0.0814 -0.0895 0.0192 + 37Ar Ar 37 0.457 0.347 2.305 0.1845 0.0140 0.1107 + 38Ar Ar 38 1.326 1.117 1.938 0.3022 -0.1507 -0.0633 + 39Ar Ar 39 2.666 1.158 0.088 0.0001 -0.0389 0.1601 + 40Ar Ar 40 1.549 3.361 1.606 -0.0892 0.1411 0.0021 + 41Ar Ar 41 2.575 2.657 0.511 -0.1513 -0.2363 -0.0319 + 42Ar Ar 42 1.079 0.398 0.394 0.1269 -0.0103 -0.0991 + 43Ar Ar 43 2.772 2.026 2.475 -0.0503 0.2313 -0.0111 + 44Ar Ar 44 3.565 0.383 1.226 0.0006 0.0122 0.1546 + 45Ar Ar 45 2.862 1.271 2.733 0.0720 -0.2927 -0.0077 + 46Ar Ar 46 0.630 0.719 2.614 -0.0922 0.1398 0.0459 + 47Ar Ar 47 2.026 1.138 1.939 0.0135 -0.0947 0.2028 + 48Ar Ar 48 0.230 1.360 1.281 0.0230 -0.1178 0.0866 + 49Ar Ar 49 2.685 0.198 1.765 -0.0558 -0.2046 0.1484 + 50Ar Ar 50 3.135 2.499 1.412 -0.0647 0.0226 -0.0707 + 51Ar Ar 51 1.644 3.498 3.511 -0.1336 0.1147 -0.2299 + 52Ar Ar 52 3.444 0.562 2.356 -0.0861 -0.0461 0.1691 + 53Ar Ar 53 0.413 0.166 0.468 0.0740 0.0148 0.0259 + 54Ar Ar 54 2.367 2.254 3.126 -0.1672 -0.0288 -0.0103 + 55Ar Ar 55 2.639 0.817 0.735 -0.0003 -0.2693 0.0954 + 56Ar Ar 56 3.509 0.747 2.037 -0.1086 0.2815 0.0462 + 57Ar Ar 57 1.736 1.526 0.674 -0.0482 -0.0131 -0.1465 + 58Ar Ar 58 1.275 2.945 0.227 -0.1472 0.0200 -0.2387 + 59Ar Ar 59 2.261 2.759 1.988 -0.1152 0.0192 0.0640 + 60Ar Ar 60 1.918 0.592 2.374 0.0441 0.1977 0.0311 + 61Ar Ar 61 0.045 0.064 1.389 -0.1615 -0.0534 0.0005 + 62Ar Ar 62 0.542 2.657 2.379 -0.0085 -0.0476 0.1203 + 63Ar Ar 63 0.671 2.152 3.160 0.0416 -0.0649 0.1948 + 64Ar Ar 64 3.288 1.843 0.963 0.0391 0.0958 0.0286 + 65Ar Ar 65 1.049 2.598 3.442 0.1970 -0.1227 0.0146 + 66Ar Ar 66 0.362 1.050 3.522 0.1655 -0.1399 0.0250 + 67Ar Ar 67 2.059 1.505 1.236 -0.0345 0.0186 -0.0697 + 68Ar Ar 68 0.014 0.055 2.885 0.0849 -0.0492 0.0798 + 69Ar Ar 69 0.387 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779 3.169 1.511 2.820 0.0601 -0.0997 0.0560 + 780Ar Ar 780 1.676 2.262 0.549 -0.0659 0.0657 -0.0176 + 781Ar Ar 781 1.519 2.199 2.151 -0.2041 -0.0305 0.0740 + 782Ar Ar 782 1.199 0.731 2.993 0.0161 -0.0180 -0.0354 + 783Ar Ar 783 3.397 2.696 2.225 -0.0028 0.0458 -0.0675 + 784Ar Ar 784 3.053 1.622 0.579 -0.1009 0.0654 0.0068 + 785Ar Ar 785 1.955 0.922 3.449 -0.0208 -0.1292 0.0462 + 786Ar Ar 786 1.224 0.835 0.105 -0.0624 0.1491 0.0527 + 787Ar Ar 787 1.575 0.070 3.191 0.0388 0.0418 0.1505 + 788Ar Ar 788 0.985 2.855 2.661 -0.1732 0.1264 -0.0179 + 789Ar Ar 789 2.991 1.674 0.954 0.1145 0.2045 -0.0664 + 790Ar Ar 790 0.747 0.446 3.523 0.2680 -0.0992 0.1758 + 791Ar Ar 791 2.715 2.076 2.798 0.3166 0.0267 0.1143 + 792Ar Ar 792 0.564 2.036 0.847 0.0982 0.0958 -0.1195 + 793Ar Ar 793 2.931 0.077 1.260 -0.3008 -0.0532 -0.0973 + 794Ar Ar 794 2.367 1.721 1.850 0.2513 0.0374 0.1095 + 795Ar Ar 795 0.224 1.583 1.596 -0.0384 0.1885 0.1138 + 796Ar Ar 796 0.811 3.555 1.784 -0.1603 0.0611 0.0179 + 797Ar Ar 797 3.297 1.922 0.475 0.1533 0.0145 0.1435 + 798Ar Ar 798 0.968 2.278 1.310 -0.0769 0.0843 -0.0480 + 799Ar Ar 799 0.297 2.723 3.134 0.2214 -0.1964 0.0675 + 800Ar Ar 800 2.608 2.163 2.445 0.0367 0.0319 -0.0689 + 801Ar Ar 801 3.252 0.128 2.297 0.0991 0.2132 -0.0627 + 802Ar Ar 802 1.540 3.200 2.576 -0.0579 -0.0160 -0.0040 + 803Ar Ar 803 3.004 1.289 0.351 -0.1422 -0.0967 -0.0550 + 804Ar Ar 804 1.880 0.898 1.216 0.0041 -0.0654 0.1336 + 805Ar Ar 805 2.954 2.239 1.525 -0.0780 0.2237 -0.1068 + 806Ar Ar 806 1.396 2.054 0.393 0.0497 0.0195 -0.0194 + 807Ar Ar 807 1.668 3.270 3.161 -0.0317 0.0066 -0.0718 + 808Ar Ar 808 0.402 1.905 1.564 -0.0689 -0.1103 -0.1521 + 809Ar Ar 809 1.917 2.212 0.234 -0.1871 0.2808 -0.1684 + 810Ar Ar 810 2.739 1.426 2.939 0.0863 -0.0569 -0.0266 + 811Ar Ar 811 2.679 1.542 1.990 -0.1167 0.0129 -0.0065 + 812Ar Ar 812 3.439 0.217 0.953 0.0220 0.0910 -0.1442 + 813Ar Ar 813 2.203 1.177 1.761 0.1087 -0.1590 0.0557 + 814Ar Ar 814 3.515 0.737 1.590 -0.1032 0.0572 0.1540 + 815Ar Ar 815 0.697 0.755 1.055 0.0163 -0.0436 -0.0455 + 816Ar Ar 816 0.637 2.054 3.381 -0.0901 -0.0691 -0.0871 + 817Ar Ar 817 3.371 1.720 3.095 -0.2461 -0.1080 -0.2110 + 818Ar Ar 818 0.172 1.621 2.055 0.0722 0.0319 -0.0308 + 819Ar Ar 819 1.988 0.169 3.601 0.0479 -0.0123 0.1888 + 820Ar Ar 820 1.784 1.124 0.909 0.0214 0.1567 0.1106 + 821Ar Ar 821 3.063 1.834 0.146 -0.1954 0.0993 -0.0809 + 822Ar Ar 822 1.111 0.491 1.479 -0.0714 0.1667 -0.0426 + 823Ar Ar 823 2.888 1.935 2.082 0.1052 -0.0152 0.0892 + 824Ar Ar 824 1.274 3.364 0.618 0.0472 -0.0540 -0.0503 + 825Ar Ar 825 2.080 1.886 2.591 0.0756 0.3237 -0.3281 + 826Ar Ar 826 0.452 0.837 2.451 0.1742 0.0771 -0.1302 + 827Ar Ar 827 0.462 1.644 1.316 0.0827 0.0295 0.1552 + 828Ar Ar 828 0.131 3.274 2.485 0.0502 0.1193 -0.0044 + 829Ar Ar 829 3.468 2.118 0.735 -0.1575 0.1995 -0.1459 + 830Ar Ar 830 1.697 0.185 2.668 -0.1938 0.0864 -0.0156 + 831Ar Ar 831 3.067 0.029 3.449 0.0117 0.0192 -0.2792 + 832Ar Ar 832 0.637 3.518 2.745 0.0128 0.3870 -0.0402 + 833Ar Ar 833 0.677 3.144 1.782 0.0738 0.0818 -0.1176 + 834Ar Ar 834 1.852 2.990 1.875 -0.2560 -0.0071 -0.0347 + 835Ar Ar 835 1.804 0.303 0.276 -0.0000 0.1503 0.2050 + 836Ar Ar 836 1.238 3.539 3.124 -0.0210 0.0214 -0.0183 + 837Ar Ar 837 1.980 2.228 3.187 0.1356 -0.0326 0.0494 + 838Ar Ar 838 1.736 0.944 2.524 0.0861 -0.0170 -0.0100 + 839Ar Ar 839 3.128 0.519 2.066 0.0215 -0.0969 -0.1539 + 840Ar Ar 840 0.779 1.421 3.589 -0.1704 0.1623 0.0859 + 841Ar Ar 841 0.745 2.955 1.090 -0.1408 0.0584 0.2012 + 842Ar Ar 842 1.552 2.405 1.848 -0.0662 -0.1401 -0.1137 + 843Ar Ar 843 1.993 1.912 1.740 0.1022 0.0693 -0.0275 + 844Ar Ar 844 3.156 0.121 1.708 -0.0460 0.0055 0.0721 + 845Ar Ar 845 2.558 2.120 2.008 0.1327 0.0666 -0.1623 + 846Ar Ar 846 2.162 1.522 2.497 0.0113 0.0506 -0.1237 + 847Ar Ar 847 3.585 2.426 2.281 0.0256 0.0456 0.0508 + 848Ar Ar 848 0.363 2.059 0.488 -0.0684 0.0713 -0.1086 + 849Ar Ar 849 2.615 3.474 2.649 -0.2128 0.1693 0.2120 + 850Ar Ar 850 0.747 1.727 0.294 0.1015 0.2522 0.1035 + 851Ar Ar 851 1.188 2.589 0.924 -0.0991 -0.0295 -0.1927 + 852Ar Ar 852 0.433 0.320 0.138 0.0504 -0.1763 0.0262 + 853Ar Ar 853 3.230 1.279 1.636 0.0666 0.3890 0.0794 + 854Ar Ar 854 0.963 3.027 2.281 0.1693 -0.1439 0.1259 + 855Ar Ar 855 3.420 0.857 0.453 0.1187 -0.0190 0.1430 + 856Ar Ar 856 2.790 1.654 3.261 0.1406 0.0405 -0.0947 + 857Ar Ar 857 0.707 1.071 0.841 0.1432 -0.2218 -0.0319 + 858Ar Ar 858 1.894 1.138 2.000 0.0306 -0.1464 -0.0993 + 859Ar Ar 859 3.600 3.161 2.779 0.0060 -0.0845 -0.1957 + 860Ar Ar 860 2.160 2.546 3.310 0.1273 -0.0906 0.0150 + 861Ar Ar 861 1.397 1.114 3.465 -0.0435 0.1052 0.1261 + 862Ar Ar 862 0.682 1.414 0.619 -0.0060 -0.1774 -0.0289 + 863Ar Ar 863 1.364 1.145 2.673 -0.0591 0.0320 -0.0604 + 864Ar Ar 864 1.680 2.033 2.741 0.1082 -0.0633 0.1235 + 865Ar Ar 865 0.300 0.246 1.768 0.1085 -0.0575 -0.0483 + 866Ar Ar 866 3.407 2.636 1.211 -0.0919 -0.1652 -0.1734 + 867Ar Ar 867 2.813 0.686 0.500 0.0069 -0.2243 -0.0732 + 868Ar Ar 868 1.934 2.337 1.214 0.2386 -0.0665 -0.1526 + 869Ar Ar 869 3.178 0.537 0.382 0.0196 -0.0758 0.2100 + 870Ar Ar 870 3.559 3.532 0.699 0.0242 0.1780 -0.1340 + 871Ar Ar 871 3.430 3.213 0.807 0.1798 -0.0931 -0.1151 + 872Ar Ar 872 2.482 1.696 3.093 -0.1004 0.0486 0.0212 + 873Ar Ar 873 0.752 1.212 1.257 -0.0612 0.1368 0.0033 + 874Ar Ar 874 2.091 0.989 0.822 -0.1168 0.0480 0.1565 + 875Ar Ar 875 1.096 2.843 0.685 -0.3223 -0.0083 0.1337 + 876Ar Ar 876 1.615 3.366 1.284 -0.0241 0.0218 -0.2187 + 877Ar Ar 877 0.918 3.370 2.102 0.1349 0.1097 -0.1295 + 878Ar Ar 878 2.862 2.246 1.852 0.0069 -0.1599 -0.0974 + 879Ar Ar 879 0.354 2.740 0.576 0.0642 0.0597 0.1775 + 880Ar Ar 880 0.314 0.313 1.349 0.0999 0.1193 -0.0280 + 881Ar Ar 881 2.905 0.406 1.687 0.1570 -0.0830 -0.1045 + 882Ar Ar 882 2.332 1.116 0.198 0.0460 -0.0227 0.1197 + 883Ar Ar 883 3.164 2.031 1.760 -0.0196 -0.1410 -0.1968 + 884Ar Ar 884 1.747 3.444 2.408 0.0070 -0.2927 -0.2340 + 885Ar Ar 885 2.019 2.296 1.693 0.1909 0.0688 -0.0108 + 886Ar Ar 886 1.476 2.539 2.290 0.0965 0.0470 -0.0368 + 887Ar Ar 887 0.579 3.601 0.367 0.0346 -0.2052 0.1341 + 888Ar Ar 888 1.226 2.630 2.067 0.0277 0.2064 0.1277 + 889Ar Ar 889 1.449 3.488 3.491 -0.0119 0.1044 -0.0575 + 890Ar Ar 890 0.199 2.296 1.942 0.1435 0.0585 -0.0376 + 891Ar Ar 891 1.851 0.382 2.937 0.1032 -0.1518 -0.0054 + 892Ar Ar 892 1.111 2.019 2.171 0.0524 0.1456 0.1270 + 893Ar Ar 893 1.560 0.539 2.653 0.1643 0.1943 -0.0692 + 894Ar Ar 894 2.189 1.620 1.545 0.0318 0.0060 -0.2620 + 895Ar Ar 895 2.309 0.215 1.825 -0.0071 -0.0990 -0.0949 + 896Ar Ar 896 2.791 0.784 2.636 -0.0696 0.0519 -0.0698 + 897Ar Ar 897 1.814 2.542 3.023 -0.0350 0.1868 0.0242 + 898Ar Ar 898 0.217 3.211 1.830 0.0930 0.0477 0.0412 + 899Ar Ar 899 2.619 2.160 0.384 0.0555 0.3349 0.1196 + 900Ar Ar 900 2.092 3.530 2.387 -0.1309 0.1131 0.1263 + 901Ar Ar 901 1.984 3.446 2.703 -0.0791 0.1158 0.0301 + 902Ar Ar 902 2.511 0.217 1.234 -0.1275 -0.0624 -0.0931 + 903Ar Ar 903 2.266 1.160 3.385 -0.0483 0.0482 -0.1521 + 904Ar Ar 904 3.535 1.571 2.775 0.1934 -0.0334 -0.0173 + 905Ar Ar 905 3.151 0.104 0.720 -0.1292 -0.1391 0.0424 + 906Ar Ar 906 3.378 3.418 2.705 -0.0376 -0.1216 0.1593 + 907Ar Ar 907 0.821 2.134 2.991 -0.0056 0.0986 -0.0294 + 908Ar Ar 908 2.351 0.100 2.525 -0.2708 0.0689 -0.0280 + 909Ar Ar 909 2.535 0.592 1.729 0.0003 0.3210 0.1223 + 910Ar Ar 910 0.939 0.265 2.508 -0.2724 -0.1622 0.2386 + 911Ar Ar 911 1.070 1.371 3.343 0.0404 0.0028 -0.3259 + 912Ar Ar 912 3.136 0.604 3.170 -0.1709 0.0287 0.0315 + 913Ar Ar 913 1.502 1.364 0.727 0.1463 0.2154 0.0173 + 914Ar Ar 914 1.682 3.031 1.160 -0.0881 0.1156 -0.1215 + 915Ar Ar 915 3.205 1.938 2.219 0.0125 -0.1178 -0.0009 + 916Ar Ar 916 2.750 3.308 1.579 -0.2106 0.1349 -0.0524 + 917Ar Ar 917 0.064 0.022 2.331 -0.0867 -0.1150 -0.0985 + 918Ar Ar 918 0.918 1.173 1.593 0.2260 0.0026 0.0914 + 919Ar Ar 919 2.249 3.500 2.910 -0.1040 -0.1037 0.0971 + 920Ar Ar 920 2.724 3.273 2.306 -0.1799 0.0855 0.1138 + 921Ar Ar 921 1.559 1.787 3.009 0.1196 -0.0030 -0.0573 + 922Ar Ar 922 2.121 1.380 0.818 -0.0007 -0.0014 -0.1010 + 923Ar Ar 923 2.501 2.225 3.070 0.0014 0.2253 -0.1658 + 924Ar Ar 924 2.126 0.603 1.664 0.1895 -0.1355 -0.1892 + 925Ar Ar 925 1.041 0.579 2.262 -0.0280 -0.0730 0.1079 + 926Ar Ar 926 2.959 2.173 2.495 -0.1200 -0.0367 0.1740 + 927Ar Ar 927 1.358 1.803 2.671 -0.0444 0.1219 0.0041 + 928Ar Ar 928 0.840 3.454 0.602 0.1284 -0.0361 -0.0550 + 929Ar Ar 929 3.196 0.264 3.051 0.1406 0.0773 -0.1499 + 930Ar Ar 930 1.882 1.647 0.861 0.1616 0.0951 0.3160 + 931Ar Ar 931 1.483 2.535 3.199 -0.0777 -0.1178 0.0000 + 932Ar Ar 932 1.992 2.489 0.497 0.0240 0.1104 0.0213 + 933Ar Ar 933 1.308 0.283 2.483 -0.1062 0.2287 0.1054 + 934Ar Ar 934 3.589 0.434 1.316 0.1296 -0.0400 -0.1231 + 935Ar Ar 935 0.062 2.997 2.199 0.0815 -0.1786 0.0436 + 936Ar Ar 936 2.704 2.413 2.123 -0.1875 -0.0555 0.0552 + 937Ar Ar 937 1.160 2.928 1.039 -0.1537 0.2320 0.1009 + 938Ar Ar 938 0.637 3.491 1.180 -0.2163 -0.0345 0.3803 + 939Ar Ar 939 1.090 3.595 2.744 0.2420 0.0122 0.0213 + 940Ar Ar 940 1.361 2.115 1.790 -0.1502 0.2283 -0.0529 + 941Ar Ar 941 2.951 1.465 3.535 0.0306 -0.1926 -0.0504 + 942Ar Ar 942 0.138 2.446 0.601 0.1539 0.1723 0.0450 + 943Ar Ar 943 2.964 0.844 2.335 -0.0715 -0.0026 0.0344 + 944Ar Ar 944 2.554 0.940 1.980 0.0590 0.0723 -0.1141 + 945Ar Ar 945 3.299 2.861 0.972 -0.1671 0.0214 0.0838 + 946Ar Ar 946 2.505 2.696 1.964 -0.1249 0.0062 -0.0073 + 947Ar Ar 947 3.586 2.093 2.160 -0.1459 0.0115 0.2626 + 948Ar Ar 948 0.489 1.989 0.168 0.0684 0.1009 -0.2220 + 949Ar Ar 949 2.417 3.392 0.707 -0.2037 -0.0883 -0.0027 + 950Ar Ar 950 3.283 2.453 3.111 0.0636 0.0365 -0.0012 + 951Ar Ar 951 0.260 2.954 2.807 -0.0673 -0.0027 0.1728 + 952Ar Ar 952 3.461 1.115 1.841 0.2205 -0.2288 -0.0450 + 953Ar Ar 953 0.715 2.334 0.120 0.2069 -0.0305 0.0542 + 954Ar Ar 954 2.006 2.309 2.429 -0.0562 -0.0542 -0.1536 + 955Ar Ar 955 2.632 3.092 2.677 -0.0554 0.2066 -0.0014 + 956Ar Ar 956 2.540 2.478 1.379 -0.0502 -0.1579 -0.0265 + 957Ar Ar 957 0.884 0.507 0.329 0.1433 0.2363 -0.1230 + 958Ar Ar 958 2.207 2.962 1.015 0.1051 -0.1189 -0.0338 + 959Ar Ar 959 2.744 3.140 0.029 -0.2092 -0.1575 -0.1241 + 960Ar Ar 960 0.394 2.632 2.408 -0.1073 0.0803 -0.0835 + 961Ar Ar 961 3.298 1.349 1.277 0.1538 0.0751 0.2256 + 962Ar Ar 962 0.134 0.266 0.282 0.0052 -0.0421 -0.2142 + 963Ar Ar 963 3.512 0.309 0.603 0.2339 0.0459 -0.2527 + 964Ar Ar 964 3.031 1.076 2.698 -0.0149 -0.1491 0.2765 + 965Ar Ar 965 0.894 2.735 2.074 0.0497 -0.0337 -0.0316 + 966Ar Ar 966 2.056 3.311 0.016 -0.3190 0.0500 -0.1000 + 967Ar Ar 967 2.953 2.775 0.077 0.0224 0.0231 0.2965 + 968Ar Ar 968 2.463 0.859 2.746 0.1434 -0.0219 0.0854 + 969Ar Ar 969 0.785 0.719 2.569 0.1223 -0.1746 0.2080 + 970Ar Ar 970 2.954 1.600 2.214 -0.1599 -0.0861 -0.1305 + 971Ar Ar 971 3.500 1.846 2.456 0.0441 -0.1390 0.1516 + 972Ar Ar 972 2.607 0.246 1.568 0.0165 0.0294 0.0480 + 973Ar Ar 973 1.841 0.451 1.352 0.0029 -0.0014 -0.0636 + 974Ar Ar 974 2.143 2.095 2.007 0.0623 0.0102 -0.1009 + 975Ar Ar 975 3.015 0.166 2.027 -0.2760 -0.0592 0.0546 + 976Ar Ar 976 0.931 2.251 1.709 -0.1253 -0.1941 0.0923 + 977Ar Ar 977 0.581 3.213 2.454 0.1995 -0.1519 0.1669 + 978Ar Ar 978 2.428 1.229 0.676 -0.0074 -0.1107 0.1154 + 979Ar Ar 979 2.487 0.530 2.597 0.2879 0.2925 -0.0226 + 980Ar Ar 980 0.326 2.981 1.631 0.0222 -0.1988 0.2455 + 981Ar Ar 981 0.647 2.915 0.203 0.0196 0.0446 -0.2525 + 982Ar Ar 982 1.771 0.654 0.330 -0.2170 0.2029 0.0248 + 983Ar Ar 983 3.346 3.217 1.903 -0.1742 -0.1313 -0.0241 + 984Ar Ar 984 0.404 1.955 2.108 -0.1568 -0.0933 0.0875 + 985Ar Ar 985 0.303 3.493 0.519 -0.0039 -0.1066 -0.0264 + 986Ar Ar 986 2.758 3.511 1.854 -0.0346 -0.0393 0.1708 + 987Ar Ar 987 3.329 3.580 0.064 0.0239 0.1952 -0.0056 + 988Ar Ar 988 3.521 0.784 0.864 0.0468 0.3864 0.1295 + 989Ar Ar 989 2.277 2.467 2.983 0.0598 -0.0338 0.0349 + 990Ar Ar 990 2.774 3.542 0.568 -0.1490 -0.1078 0.0888 + 991Ar Ar 991 0.603 3.227 3.036 -0.2297 0.1517 0.1230 + 992Ar Ar 992 2.875 2.702 0.807 -0.1195 0.0577 0.1683 + 993Ar Ar 993 0.246 0.357 2.172 -0.1017 -0.0287 0.0338 + 994Ar Ar 994 0.377 1.044 2.080 0.0693 0.0322 0.2409 + 995Ar Ar 995 3.296 1.334 3.507 0.0799 0.1269 -0.0277 + 996Ar Ar 996 0.947 2.336 2.074 -0.3576 -0.1489 0.0464 + 997Ar Ar 997 2.678 2.001 3.326 0.0401 -0.1351 -0.0390 + 998Ar Ar 998 3.015 2.602 1.925 -0.1011 -0.0314 0.1045 + 999Ar Ar 999 0.381 0.643 1.130 -0.0112 -0.1566 0.0948 + 1000Ar Ar 1000 2.823 2.100 0.049 0.0039 -0.3677 -0.1231 + 3.60140 3.60140 3.60140 diff --git a/data/md.mdp b/data/argon_1000/grompp.mdp similarity index 82% rename from data/md.mdp rename to data/argon_1000/grompp.mdp index e0dddb1..b347537 100644 --- a/data/md.mdp +++ b/data/argon_1000/grompp.mdp @@ -1,11 +1,17 @@ ; -; File 'mdout.mdp' was generated -; By user: bert (1001) -; On host: bertp3 -; At date: Sat Dec 4 13:41:42 2004 -; +; Generated by: +; Vitaly V. Chaban +; School of Chemistry +; University of Kharkiv +; Ukraine, Kharkiv-61077, Svoboda sq., 4 +; email: chaban@univer.kharkov.ua, vvchaban@gmail.com +; skype: vvchaban + +; System: Liquid argon (1000 atoms) at 80 K. Equilibrated for 500ps. ; VARIOUS PREPROCESSING OPTIONS +title = Yo +cpp = /usr/bin/cpp include = define = @@ -13,8 +19,8 @@ define = integrator = md ; Start time and timestep in ps tinit = 0 -dt = 0.002 -nsteps = 500000 +dt = 0.001 +nsteps = 250000 ; For exact run continuation or redoing part of a run init_step = 0 ; mode for center of mass motion removal @@ -26,12 +32,13 @@ comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Temperature, friction coefficient (amu/ps) and random seed +bd-temp = 300 bd-fric = 0 ld-seed = 1993 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size -emtol = 10 +emtol = 100 emstep = 0.01 ; Max number of iterations in relax_shells niter = 20 @@ -43,53 +50,49 @@ nbfgscorr = 10 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) -nstxout = 1000 -nstvout = 1000 +nstxout = 500 +nstvout = 5 nstfout = 0 ; Checkpointing helps you continue after crashes nstcheckpoint = 1000 ; Output frequency for energies to log file and energy file -nstlog = 100 -nstenergy = 100 +nstlog = 50 +nstenergy = 50 ; Output frequency and precision for xtc file -nstxtcout = 500 +nstxtcout = 5 xtc-precision = 1000 ; This selects the subset of atoms for the xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; Selection of energy groups -energygrps = System - -; long-range cut-off for switched potentials -rlistlong = -1 -cutoff-scheme = Verlet +energygrps = ; NEIGHBORSEARCHING PARAMETERS ; nblist update frequency -nstlist = 50 +nstlist = 5 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz (default), no (vacuum) ; or full (infinite systems only) pbc = xyz ; nblist cut-off -rlist = 0.85 - +rlist = 0.9 +domain-decomposition = no ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = Cut-off rcoulomb-switch = 0 -rcoulomb = 0.85 +rcoulomb = 0.9 ; Dielectric constant (DC) for cut-off or DC of reaction field epsilon-r = 1 ; Method for doing Van der Waals vdw-type = Cut-off ; cut-off lengths rvdw-switch = 0 -rvdw = 0.85 +rvdw = 0.9 ; Apply long range dispersion corrections for Energy and Pressure -DispCorr = Enerpres +DispCorr = EnerPres ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Spacing for the PME/PPPM FFT grid @@ -121,23 +124,25 @@ implicit_solvent = No ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling -Tcoupl = v-rescale +Tcoupl = berendsen ; Groups to couple separately tc-grps = System ; Time constant (ps) and reference temperature (K) tau_t = 0.1 -ref_t = 100 +ref_t = 80 ; Pressure coupling Pcoupl = no Pcoupltype = isotropic ; Time constant (ps), compressibility (1/bar) and reference P (bar) -tau_p = 0.5 +tau_p = 1.0 compressibility = 4.5e-5 ref_p = 1.0 +; Random seed for Andersen thermostat +andersen_seed = 815131 ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) -annealing = +annealing = no ; Number of time points to use for specifying annealing in each group annealing_npoints = ; List of times at the annealing points for each group @@ -147,8 +152,8 @@ annealing_temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen_vel = yes -gen_temp = 100.0 -gen_seed = 173529 +gen_temp = 80 +gen_seed = 1993 ; OPTIONS FOR BONDS constraints = all-bonds @@ -195,6 +200,12 @@ orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) to energy file nstorireout = 100 +; Dihedral angle restraints: No, Simple or Ensemble +dihre = No +dihre-fc = 1000 +dihre-tau = 0 +; Output frequency for dihedral values to energy file +nstdihreout = 100 ; Free energy control stuff free-energy = no diff --git a/data/argon_1000/mdbench_params.conf b/data/argon_1000/mdbench_params.conf new file mode 100644 index 0000000..ce32ff7 --- /dev/null +++ b/data/argon_1000/mdbench_params.conf @@ -0,0 +1,10 @@ +mass 39.94 +sigma 0.0062220 +epsilon 0.0000096960 +ntimes 1000 +dt 0.001 +temp 80 +x_out_freq 500 +v_out_freq 5 +cutforce 9.0 +reneigh_every 5 diff --git a/data/argon_1000/tprout.gro b/data/argon_1000/tprout.gro new file mode 100644 index 0000000..9a8465f --- /dev/null +++ b/data/argon_1000/tprout.gro @@ -0,0 +1,1003 @@ +Liquid Argon t= 0.00000 step= 0 + 1000 + 1Ar Ar 1 3.161 1.507 3.589 -0.2076 -0.0331 0.1963 + 2Ar Ar 2 2.972 2.939 3.571 -0.0834 -0.0094 0.1274 + 3Ar Ar 3 0.171 1.364 3.379 0.1166 0.1596 0.1128 + 4Ar Ar 4 0.894 0.204 3.400 -0.1628 0.2863 0.0459 + 5Ar Ar 5 2.097 1.272 0.595 -0.0759 -0.2286 -0.0196 + 6Ar Ar 6 2.396 2.819 0.859 0.1107 -0.1275 0.1943 + 7Ar Ar 7 1.538 2.853 1.546 -0.0848 0.0485 0.1283 + 8Ar Ar 8 2.039 0.943 2.889 0.0723 0.0016 0.0556 + 9Ar Ar 9 0.025 2.030 1.223 -0.0401 0.1031 0.0667 + 10Ar Ar 10 0.653 0.702 2.996 -0.0635 -0.2995 -0.0862 + 11Ar Ar 11 1.209 0.283 2.184 -0.2891 0.1274 0.1267 + 12Ar Ar 12 1.601 0.619 1.056 0.1424 0.0756 -0.1169 + 13Ar Ar 13 0.816 2.841 3.391 -0.1933 0.0264 -0.1790 + 14Ar Ar 14 0.961 2.271 1.165 -0.2691 0.1430 -0.3578 + 15Ar Ar 15 2.597 1.153 2.436 0.0647 -0.0108 -0.0259 + 16Ar Ar 16 3.349 2.336 3.395 -0.1020 -0.0443 0.1067 + 17Ar Ar 17 2.807 0.497 1.245 -0.1949 0.1338 -0.0851 + 18Ar Ar 18 3.072 0.866 1.759 -0.0330 -0.0052 0.2058 + 19Ar Ar 19 0.566 0.482 3.535 0.0822 0.0332 0.1710 + 20Ar Ar 20 2.572 2.246 0.510 0.0245 0.0659 -0.1134 + 21Ar Ar 21 2.095 0.926 0.595 0.1547 -0.0660 -0.0748 + 22Ar Ar 22 1.838 0.394 3.434 0.1326 0.1939 -0.1356 + 23Ar Ar 23 0.590 1.830 1.724 -0.1106 0.1640 -0.0314 + 24Ar Ar 24 2.655 1.276 1.385 0.1157 0.0254 0.0600 + 25Ar Ar 25 1.853 0.935 0.965 0.1645 -0.0784 -0.1693 + 26Ar Ar 26 0.973 3.021 1.295 -0.1100 -0.2028 0.0314 + 27Ar Ar 27 1.828 3.084 1.504 0.0408 -0.2611 0.0956 + 28Ar Ar 28 3.356 0.075 1.135 -0.0862 0.1050 0.0817 + 29Ar Ar 29 2.721 1.711 2.879 -0.0736 -0.1393 -0.1287 + 30Ar Ar 30 2.216 0.749 2.591 0.0289 0.0099 -0.1320 + 31Ar Ar 31 2.217 2.801 0.539 0.0979 -0.0979 -0.1352 + 32Ar Ar 32 1.761 2.729 2.946 -0.0719 0.0876 0.1672 + 33Ar Ar 33 0.482 0.276 0.842 0.0870 0.2160 0.0715 + 34Ar Ar 34 2.584 1.737 0.881 0.0246 -0.1130 0.0848 + 35Ar Ar 35 1.884 0.738 1.671 0.1664 -0.0999 -0.2275 + 36Ar Ar 36 0.923 0.285 0.921 -0.1191 0.0735 -0.0563 + 37Ar Ar 37 0.457 0.347 2.305 -0.1149 0.0088 0.1499 + 38Ar Ar 38 1.326 1.117 1.938 0.0157 -0.0015 -0.1339 + 39Ar Ar 39 2.666 1.158 0.088 0.1142 -0.0921 0.1525 + 40Ar Ar 40 1.549 3.361 1.606 -0.0506 -0.3284 -0.1914 + 41Ar Ar 41 2.575 2.657 0.511 -0.2025 0.0459 0.0121 + 42Ar Ar 42 1.079 0.398 0.394 0.0312 -0.0342 0.0006 + 43Ar Ar 43 2.772 2.026 2.475 0.0688 -0.0972 -0.1224 + 44Ar Ar 44 3.565 0.383 1.226 0.0689 0.1322 0.1582 + 45Ar Ar 45 2.862 1.271 2.733 -0.0174 0.0050 0.1577 + 46Ar Ar 46 0.630 0.719 2.614 0.3746 -0.1355 0.1783 + 47Ar Ar 47 2.026 1.138 1.939 -0.0639 -0.3574 -0.1643 + 48Ar Ar 48 0.230 1.360 1.281 0.0975 -0.0595 -0.0323 + 49Ar Ar 49 2.685 0.198 1.765 0.0779 -0.1276 -0.1076 + 50Ar Ar 50 3.135 2.499 1.412 0.1970 -0.0370 -0.0978 + 51Ar Ar 51 1.644 3.498 3.511 -0.1401 -0.2026 0.0574 + 52Ar Ar 52 3.444 0.562 2.356 0.0775 0.0510 -0.0386 + 53Ar Ar 53 0.413 0.166 0.468 0.1841 0.1273 0.0315 + 54Ar Ar 54 2.367 2.254 3.126 -0.1028 0.0540 -0.0544 + 55Ar Ar 55 2.639 0.817 0.735 -0.1191 0.1400 -0.0576 + 56Ar Ar 56 3.509 0.747 2.037 0.1616 -0.2072 0.1955 + 57Ar Ar 57 1.736 1.526 0.674 -0.0038 0.1801 0.1195 + 58Ar Ar 58 1.275 2.945 0.227 -0.0379 0.0500 -0.1117 + 59Ar Ar 59 2.261 2.759 1.988 -0.1749 0.0091 -0.0237 + 60Ar Ar 60 1.918 0.592 2.374 -0.0962 0.0345 -0.0838 + 61Ar Ar 61 0.045 0.064 1.389 -0.0146 -0.1068 0.0346 + 62Ar Ar 62 0.542 2.657 2.379 0.1037 0.0207 -0.1399 + 63Ar Ar 63 0.671 2.152 3.160 -0.0454 0.0405 0.0195 + 64Ar Ar 64 3.288 1.843 0.963 0.2429 -0.0195 0.1637 + 65Ar Ar 65 1.049 2.598 3.442 0.1397 -0.0563 0.0439 + 66Ar Ar 66 0.362 1.050 3.522 0.0260 0.2295 0.1521 + 67Ar Ar 67 2.059 1.505 1.236 0.2948 0.0113 -0.0614 + 68Ar Ar 68 0.014 0.055 2.885 0.0481 -0.0608 -0.0162 + 69Ar Ar 69 0.387 2.741 1.095 -0.0073 -0.0262 0.0021 + 70Ar Ar 70 3.591 1.045 3.431 0.0451 -0.2181 -0.0732 + 71Ar Ar 71 2.375 2.922 3.140 -0.0387 -0.1374 -0.1930 + 72Ar Ar 72 2.383 1.455 2.526 -0.0964 0.0840 -0.0766 + 73Ar Ar 73 3.110 2.479 1.054 -0.0742 -0.1602 0.0668 + 74Ar Ar 74 2.486 0.469 1.988 0.0814 0.3207 -0.3539 + 75Ar Ar 75 2.152 0.066 1.354 -0.0352 0.0618 0.0509 + 76Ar Ar 76 0.463 2.823 2.787 -0.0200 -0.0694 0.2516 + 77Ar Ar 77 3.306 0.830 1.051 -0.2639 0.1473 0.2049 + 78Ar Ar 78 3.318 0.036 3.052 -0.0370 -0.0790 0.0132 + 79Ar Ar 79 0.753 0.332 1.296 0.0942 -0.0041 0.3109 + 80Ar Ar 80 3.319 2.692 3.466 0.0404 0.1266 0.1175 + 81Ar Ar 81 1.629 1.271 2.101 0.0692 -0.0757 0.0910 + 82Ar Ar 82 3.411 3.392 1.354 -0.1225 -0.1951 0.0129 + 83Ar Ar 83 3.094 2.115 3.363 0.2094 -0.1681 -0.1720 + 84Ar Ar 84 0.616 0.735 2.260 0.0508 -0.1647 0.1475 + 85Ar Ar 85 0.914 0.366 3.091 -0.0545 -0.0375 -0.0839 + 86Ar Ar 86 2.380 0.107 2.846 0.1635 -0.1314 0.0883 + 87Ar Ar 87 1.875 2.978 0.506 -0.0983 -0.0929 -0.1107 + 88Ar Ar 88 0.479 3.000 2.472 0.0385 0.0858 0.2030 + 89Ar Ar 89 1.190 0.246 0.082 -0.0958 -0.0737 -0.1275 + 90Ar Ar 90 2.007 2.282 3.302 0.0545 0.0416 -0.0629 + 91Ar Ar 91 1.705 3.250 2.213 -0.0289 0.2877 0.2565 + 92Ar Ar 92 0.612 0.485 0.328 -0.0036 -0.0649 -0.1202 + 93Ar Ar 93 0.687 1.339 0.850 -0.0419 0.0793 -0.1445 + 94Ar Ar 94 1.349 3.137 2.148 0.0198 0.1407 -0.1080 + 95Ar Ar 95 1.933 0.031 0.611 0.1745 -0.1560 0.0785 + 96Ar Ar 96 1.597 2.878 2.270 0.0446 0.0046 -0.0291 + 97Ar Ar 97 1.640 1.585 2.716 -0.0103 -0.0280 -0.0986 + 98Ar Ar 98 1.448 3.199 3.541 -0.2412 0.0199 -0.0337 + 99Ar Ar 99 0.603 0.826 3.455 -0.0403 -0.0478 -0.0724 + 100Ar Ar 100 3.255 2.973 0.983 -0.0791 0.2482 0.1691 + 101Ar Ar 101 0.826 0.759 1.227 -0.1603 0.1224 -0.1128 + 102Ar Ar 102 2.188 2.578 1.684 0.0864 -0.1984 0.2827 + 103Ar Ar 103 0.271 0.630 1.009 -0.1867 0.1352 0.0679 + 104Ar Ar 104 2.639 1.420 0.313 -0.1076 0.0678 0.0146 + 105Ar Ar 105 0.061 3.428 0.946 -0.1418 0.0247 0.0737 + 106Ar Ar 106 0.318 2.257 1.944 0.0036 0.0676 0.0986 + 107Ar Ar 107 0.763 0.216 0.547 -0.0690 0.1277 0.0702 + 108Ar Ar 108 2.400 0.086 3.187 0.1881 0.0470 0.0056 + 109Ar Ar 109 1.134 0.261 1.493 0.1488 0.0800 0.0779 + 110Ar Ar 110 0.482 3.030 0.492 -0.1128 -0.1090 -0.1471 + 111Ar Ar 111 1.933 1.880 0.659 0.1881 -0.0703 0.0451 + 112Ar Ar 112 1.394 2.482 1.689 0.2671 -0.1408 0.0635 + 113Ar Ar 113 2.059 1.671 3.425 -0.1333 -0.1423 -0.1098 + 114Ar Ar 114 1.497 1.112 2.649 0.1181 -0.0161 -0.0651 + 115Ar Ar 115 2.985 0.468 0.874 0.0450 -0.1957 -0.0826 + 116Ar Ar 116 2.987 3.347 2.321 0.0418 -0.1750 0.0056 + 117Ar Ar 117 0.881 2.687 1.181 0.0766 0.1468 0.0905 + 118Ar Ar 118 1.122 2.078 0.108 0.0709 0.0764 -0.1587 + 119Ar Ar 119 2.520 2.455 0.802 -0.0733 -0.0368 -0.3079 + 120Ar Ar 120 1.246 1.965 2.708 0.0517 -0.1403 0.0576 + 121Ar Ar 121 0.905 2.630 2.254 -0.2998 0.2437 -0.1377 + 122Ar Ar 122 0.353 0.489 0.587 -0.0567 0.0802 0.0923 + 123Ar Ar 123 2.184 2.221 0.725 -0.0743 -0.2157 0.0248 + 124Ar Ar 124 2.831 2.127 0.071 -0.0545 0.1549 -0.0529 + 125Ar Ar 125 1.716 2.378 0.827 0.1838 -0.1588 0.0448 + 126Ar Ar 126 0.929 2.399 0.138 0.0913 0.1839 -0.1619 + 127Ar Ar 127 2.094 2.017 3.548 -0.3501 0.0475 -0.0104 + 128Ar Ar 128 0.953 1.377 2.421 -0.0506 -0.0135 0.0322 + 129Ar Ar 129 1.915 2.196 1.076 0.1029 -0.2563 0.0548 + 130Ar Ar 130 1.764 1.243 2.866 -0.1823 0.1558 0.0561 + 131Ar Ar 131 0.695 2.960 1.032 -0.0819 -0.0860 0.0841 + 132Ar Ar 132 2.499 3.301 2.994 -0.1072 -0.2147 -0.0993 + 133Ar Ar 133 2.108 0.408 0.385 0.0576 -0.1325 -0.1002 + 134Ar Ar 134 3.425 2.983 0.538 -0.2352 0.0421 0.0533 + 135Ar Ar 135 0.882 2.231 0.817 -0.0517 0.0412 0.1864 + 136Ar Ar 136 0.634 1.038 2.023 -0.2321 -0.0176 0.0583 + 137Ar Ar 137 3.476 2.362 1.346 -0.0430 0.0036 -0.3423 + 138Ar Ar 138 3.328 3.328 1.008 0.1642 -0.0360 -0.0665 + 139Ar Ar 139 3.529 1.915 1.995 -0.1702 0.0580 -0.0294 + 140Ar Ar 140 1.696 2.882 0.828 -0.0512 -0.0141 0.1090 + 141Ar Ar 141 2.488 1.282 2.810 -0.0510 -0.0329 0.0858 + 142Ar Ar 142 0.172 0.733 1.692 0.1203 0.1302 -0.1479 + 143Ar Ar 143 2.907 2.796 0.401 -0.2749 0.0801 0.0909 + 144Ar Ar 144 3.349 1.294 2.291 0.0836 -0.1956 0.1356 + 145Ar Ar 145 2.391 3.347 0.197 0.0559 -0.0111 0.0253 + 146Ar Ar 146 0.656 2.875 1.447 0.1155 -0.0465 -0.0316 + 147Ar Ar 147 0.608 1.462 0.217 -0.1350 0.1469 -0.0444 + 148Ar Ar 148 2.151 2.564 3.515 0.2204 -0.2594 0.1929 + 149Ar Ar 149 1.389 3.284 0.835 -0.0158 -0.1342 -0.1771 + 150Ar Ar 150 3.489 0.675 1.421 -0.0453 0.1526 -0.2483 + 151Ar Ar 151 2.479 3.119 1.317 0.0974 -0.0669 0.1702 + 152Ar Ar 152 0.146 2.923 2.193 0.0165 -0.2268 -0.0021 + 153Ar Ar 153 1.808 1.754 0.042 0.0577 0.0128 -0.0726 + 154Ar Ar 154 0.872 1.984 1.545 -0.2072 -0.0611 0.1409 + 155Ar Ar 155 1.841 2.258 1.461 0.1608 0.0512 0.0827 + 156Ar Ar 156 2.480 0.578 0.473 0.2117 0.0394 0.0686 + 157Ar Ar 157 2.450 0.508 1.067 -0.0157 0.1551 -0.1027 + 158Ar Ar 158 1.670 1.705 1.918 -0.0932 0.0346 -0.2258 + 159Ar Ar 159 2.514 1.789 2.616 -0.1766 -0.2620 -0.1040 + 160Ar Ar 160 0.748 0.066 1.528 0.1649 -0.1008 0.1833 + 161Ar Ar 161 2.393 2.786 1.472 0.1150 0.2104 -0.0974 + 162Ar Ar 162 3.445 1.552 1.458 -0.1088 -0.0271 0.0362 + 163Ar Ar 163 3.226 3.045 2.252 0.1223 -0.0837 0.0384 + 164Ar Ar 164 3.338 0.525 0.927 -0.0908 -0.2528 -0.1341 + 165Ar Ar 165 0.047 1.609 1.107 0.0966 -0.0378 0.0191 + 166Ar Ar 166 1.268 1.268 1.207 -0.1235 -0.0070 0.1579 + 167Ar Ar 167 0.612 1.826 0.316 0.0383 0.1562 0.1127 + 168Ar Ar 168 3.141 1.257 2.980 0.0596 0.0366 0.1946 + 169Ar Ar 169 0.867 3.153 1.660 0.0195 -0.0986 -0.0341 + 170Ar Ar 170 2.009 1.322 3.497 0.2338 -0.0309 0.1755 + 171Ar Ar 171 1.576 0.524 2.836 0.0351 0.0545 -0.0517 + 172Ar Ar 172 3.011 0.008 3.224 -0.0900 0.0966 0.0362 + 173Ar Ar 173 3.242 2.367 0.667 0.1776 -0.1600 0.1553 + 174Ar Ar 174 2.466 2.394 3.457 0.1713 0.1255 0.0986 + 175Ar Ar 175 3.456 2.092 2.714 0.0117 -0.0039 0.1631 + 176Ar Ar 176 3.164 0.188 1.806 -0.1121 -0.0707 -0.0496 + 177Ar Ar 177 3.274 0.852 3.423 0.1192 0.1896 0.0647 + 178Ar Ar 178 2.737 2.686 2.232 -0.1342 0.0011 0.0115 + 179Ar Ar 179 2.447 2.011 3.449 0.0338 -0.0045 -0.0453 + 180Ar Ar 180 0.111 1.018 3.012 0.0615 0.0821 -0.0494 + 181Ar Ar 181 2.062 2.734 2.345 -0.0855 0.1640 -0.0413 + 182Ar Ar 182 1.443 1.495 0.858 0.0653 0.0539 -0.1503 + 183Ar Ar 183 3.534 0.428 1.894 -0.1281 -0.0293 -0.0703 + 184Ar Ar 184 3.383 0.177 2.122 -0.0311 -0.0032 0.1268 + 185Ar Ar 185 2.557 0.519 1.644 0.0515 -0.2063 0.0515 + 186Ar Ar 186 3.533 0.494 0.606 0.0508 -0.2082 0.0492 + 187Ar Ar 187 3.502 1.336 3.009 -0.0307 -0.1166 -0.1392 + 188Ar Ar 188 2.810 2.500 1.830 0.1265 0.0813 0.1048 + 189Ar Ar 189 0.393 1.933 3.227 0.0745 -0.0709 0.0649 + 190Ar Ar 190 2.187 2.066 2.089 0.0163 -0.1462 0.0232 + 191Ar Ar 191 2.652 2.931 0.167 0.1271 0.1640 -0.0634 + 192Ar Ar 192 2.147 2.969 3.517 0.0328 -0.1151 0.0459 + 193Ar Ar 193 2.816 2.290 1.441 -0.0603 0.0289 -0.0006 + 194Ar Ar 194 3.489 2.277 1.781 -0.0660 -0.1584 0.0987 + 195Ar Ar 195 1.335 2.088 3.215 0.0945 -0.2615 0.0877 + 196Ar Ar 196 2.845 1.829 1.906 0.0860 0.0036 0.0341 + 197Ar Ar 197 2.042 1.766 2.038 0.0952 0.0227 -0.0705 + 198Ar Ar 198 3.566 0.678 3.185 -0.0419 -0.1831 -0.0190 + 199Ar Ar 199 1.393 1.427 2.322 -0.0843 0.1889 -0.0583 + 200Ar Ar 200 1.306 1.928 0.416 0.0462 0.1631 0.0345 + 201Ar Ar 201 3.052 2.687 2.446 0.0132 -0.2463 -0.0013 + 202Ar Ar 202 0.823 0.094 2.150 -0.0819 0.1328 0.1093 + 203Ar Ar 203 2.716 3.272 0.397 -0.3028 0.0645 0.0177 + 204Ar Ar 204 0.472 2.603 3.065 0.0577 -0.0719 0.1157 + 205Ar Ar 205 1.918 0.603 2.012 -0.1588 0.0157 0.0992 + 206Ar Ar 206 0.435 0.800 0.193 0.0370 0.0033 -0.0053 + 207Ar Ar 207 0.332 1.452 0.509 0.0303 -0.0204 -0.2241 + 208Ar Ar 208 0.848 2.239 2.266 0.1037 -0.0943 -0.0876 + 209Ar Ar 209 2.109 1.625 0.518 0.0297 0.0404 -0.0825 + 210Ar Ar 210 0.687 3.315 2.318 -0.3404 0.1529 0.1675 + 211Ar Ar 211 2.377 2.478 2.213 -0.1639 0.0065 0.0526 + 212Ar Ar 212 3.050 0.199 2.836 0.0007 -0.0376 0.0203 + 213Ar Ar 213 2.640 2.831 1.138 -0.0351 0.0049 -0.0092 + 214Ar Ar 214 1.187 0.552 0.868 0.1603 0.1454 -0.1341 + 215Ar Ar 215 2.871 2.742 0.895 -0.2425 -0.0856 -0.1150 + 216Ar Ar 216 3.190 1.792 1.641 0.1910 -0.1518 -0.0777 + 217Ar Ar 217 2.103 2.021 1.394 0.2906 -0.0636 -0.1298 + 218Ar Ar 218 1.505 0.488 0.686 -0.2508 0.0767 0.0599 + 219Ar Ar 219 1.230 2.286 2.086 0.0447 0.1297 -0.0434 + 220Ar Ar 220 1.282 2.328 3.526 0.0069 -0.0073 0.1487 + 221Ar Ar 221 1.416 2.643 3.212 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2.959 3.311 0.1708 0.1012 -0.1501 + 762Ar Ar 762 2.917 1.679 0.356 0.0571 0.0435 0.1507 + 763Ar Ar 763 0.158 3.535 0.300 -0.1106 0.1400 -0.0935 + 764Ar Ar 764 2.439 2.096 1.471 -0.0712 0.0440 -0.0545 + 765Ar Ar 765 3.079 3.497 0.472 -0.0261 0.0865 0.1321 + 766Ar Ar 766 0.348 1.853 1.060 0.0285 0.2601 0.0083 + 767Ar Ar 767 2.214 0.715 2.172 -0.2984 0.2136 0.2082 + 768Ar Ar 768 0.542 0.985 2.846 -0.0955 0.1638 0.1017 + 769Ar Ar 769 0.931 0.538 2.095 0.1101 0.1399 -0.0697 + 770Ar Ar 770 0.094 2.907 2.927 -0.0435 -0.0166 0.0917 + 771Ar Ar 771 2.392 2.546 1.173 -0.2450 0.1108 -0.1474 + 772Ar Ar 772 0.312 2.053 0.032 0.0094 -0.2587 0.0386 + 773Ar Ar 773 3.280 3.408 3.325 0.0790 0.0334 -0.0401 + 774Ar Ar 774 2.754 0.364 0.305 0.0931 -0.1544 -0.0767 + 775Ar Ar 775 3.593 1.631 3.163 -0.0306 0.0330 -0.0048 + 776Ar Ar 776 3.307 1.827 3.016 0.1026 0.1043 0.0040 + 777Ar Ar 777 1.256 1.418 3.343 0.2875 -0.1461 -0.0889 + 778Ar Ar 778 0.415 2.279 2.378 0.1788 -0.0975 -0.0133 + 779Ar Ar 779 3.104 1.881 0.042 -0.0371 -0.0317 -0.0564 + 780Ar Ar 780 3.207 2.135 1.541 -0.0218 0.0591 -0.0515 + 781Ar Ar 781 0.332 2.096 1.378 -0.2790 0.0139 0.1557 + 782Ar Ar 782 0.992 3.451 0.646 -0.0058 0.0906 -0.1241 + 783Ar Ar 783 1.145 2.187 2.464 0.0550 0.0374 -0.0393 + 784Ar Ar 784 3.137 2.542 0.281 0.0016 -0.1280 -0.1312 + 785Ar Ar 785 3.210 1.503 1.163 -0.0318 -0.1422 0.1388 + 786Ar Ar 786 0.328 0.325 0.163 -0.0370 -0.0627 -0.1883 + 787Ar Ar 787 0.348 3.393 1.934 -0.1556 -0.0539 -0.0264 + 788Ar Ar 788 1.371 3.480 2.229 0.0382 -0.0645 0.1800 + 789Ar Ar 789 3.159 0.841 1.419 -0.0373 0.0041 0.0073 + 790Ar Ar 790 0.544 0.362 2.715 0.2388 -0.0577 -0.2881 + 791Ar Ar 791 2.033 2.014 2.388 0.0284 -0.0185 -0.0831 + 792Ar Ar 792 1.658 1.957 0.867 -0.1589 0.0529 -0.0198 + 793Ar Ar 793 0.360 0.497 1.886 -0.1269 0.1930 0.0571 + 794Ar Ar 794 1.221 0.807 2.065 -0.1720 0.0193 -0.0472 + 795Ar Ar 795 3.469 2.681 2.274 0.1133 -0.0084 0.0392 + 796Ar Ar 796 1.232 3.261 1.166 -0.0512 0.0645 -0.2033 + 797Ar Ar 797 2.784 3.257 0.050 -0.0072 0.1093 0.0771 + 798Ar Ar 798 1.799 0.292 2.202 -0.0718 -0.0024 0.0195 + 799Ar Ar 799 2.643 3.426 3.328 -0.0670 -0.1109 -0.0066 + 800Ar Ar 800 2.711 2.071 1.140 0.1632 -0.0888 0.0414 + 801Ar Ar 801 1.997 3.454 2.048 0.0689 -0.0662 -0.0162 + 802Ar Ar 802 2.739 3.293 1.990 -0.0668 0.0640 -0.0311 + 803Ar Ar 803 3.268 0.093 2.574 -0.0812 -0.0229 0.0969 + 804Ar Ar 804 0.942 1.602 1.730 0.0444 -0.0404 -0.0421 + 805Ar Ar 805 2.544 2.087 0.843 -0.0885 0.0115 0.1779 + 806Ar Ar 806 1.024 3.196 2.901 -0.1780 0.0500 -0.0694 + 807Ar Ar 807 1.315 1.123 3.483 -0.0553 -0.0271 -0.0082 + 808Ar Ar 808 1.182 0.195 0.674 0.1029 0.0452 0.1802 + 809Ar Ar 809 3.585 3.113 1.198 0.0863 -0.2494 0.0406 + 810Ar Ar 810 0.216 2.141 0.679 -0.1351 0.1066 0.0088 + 811Ar Ar 811 2.223 0.567 0.744 -0.0424 0.0556 -0.0632 + 812Ar Ar 812 3.596 3.246 2.017 -0.0835 -0.0808 -0.0232 + 813Ar Ar 813 0.973 1.322 1.422 0.1093 0.1230 -0.1598 + 814Ar Ar 814 0.542 0.146 1.872 0.0868 0.3049 0.0312 + 815Ar Ar 815 0.998 1.198 1.783 -0.0334 -0.1235 0.1850 + 816Ar Ar 816 1.027 3.092 3.503 0.0744 0.1899 0.0450 + 817Ar Ar 817 1.023 1.669 2.675 0.0313 -0.0494 -0.2763 + 818Ar Ar 818 3.134 2.425 1.778 -0.0737 0.1293 -0.1922 + 819Ar Ar 819 1.253 2.549 0.181 0.1613 -0.0621 -0.2655 + 820Ar Ar 820 3.039 0.869 0.753 0.1568 0.0479 -0.1603 + 821Ar Ar 821 0.001 1.581 0.481 -0.0417 -0.0796 -0.1744 + 822Ar Ar 822 3.013 0.960 2.812 -0.0382 -0.0244 0.0337 + 823Ar Ar 823 2.626 1.705 2.259 -0.0423 0.1231 0.0074 + 824Ar Ar 824 1.068 0.438 1.188 0.0272 -0.1215 0.2615 + 825Ar Ar 825 1.444 0.529 0.278 -0.1085 -0.0496 -0.0734 + 826Ar Ar 826 1.746 3.394 2.721 -0.2368 -0.1162 0.1483 + 827Ar Ar 827 0.638 3.231 1.250 0.0431 -0.0723 -0.0247 + 828Ar Ar 828 2.518 2.354 1.873 0.0377 0.1094 -0.0781 + 829Ar Ar 829 3.476 1.971 0.681 0.1616 -0.1037 0.1233 + 830Ar Ar 830 1.809 0.676 3.221 -0.0735 0.0435 -0.1678 + 831Ar Ar 831 2.657 0.559 3.451 -0.1312 -0.2407 0.1845 + 832Ar Ar 832 3.523 1.953 1.593 -0.0079 0.0132 0.0015 + 833Ar Ar 833 0.828 0.585 3.324 -0.0051 -0.0417 0.0114 + 834Ar Ar 834 0.842 3.276 3.223 0.0596 0.2206 -0.3349 + 835Ar Ar 835 2.142 2.911 1.703 0.0558 0.1952 -0.0739 + 836Ar Ar 836 3.046 2.814 2.059 -0.2680 0.0313 -0.0342 + 837Ar Ar 837 1.804 2.510 2.249 -0.0357 -0.2043 -0.0493 + 838Ar Ar 838 0.973 0.905 2.931 -0.0995 0.0481 -0.0326 + 839Ar Ar 839 3.350 2.468 2.534 -0.0650 0.0921 -0.0800 + 840Ar Ar 840 0.339 1.468 2.379 -0.1427 0.1851 -0.2411 + 841Ar Ar 841 1.820 2.572 3.330 0.1038 -0.0152 -0.0362 + 842Ar Ar 842 3.026 2.815 1.237 0.0117 0.2319 0.0274 + 843Ar Ar 843 2.118 1.200 1.024 -0.1173 -0.0710 0.0025 + 844Ar Ar 844 0.344 2.695 3.404 -0.0342 -0.2059 0.1215 + 845Ar Ar 845 1.680 1.025 1.468 0.1624 0.0123 -0.1261 + 846Ar Ar 846 1.572 1.996 2.916 -0.0167 0.0134 0.1658 + 847Ar Ar 847 1.938 2.061 0.254 0.0434 -0.0937 -0.0525 + 848Ar Ar 848 1.101 2.286 0.519 0.0318 0.0465 0.1197 + 849Ar Ar 849 3.173 3.323 1.918 0.0164 -0.0099 0.0799 + 850Ar Ar 850 0.457 1.684 0.032 -0.0947 0.0654 0.0008 + 851Ar Ar 851 1.337 2.822 3.491 -0.0916 -0.1633 0.0712 + 852Ar Ar 852 0.768 3.111 2.634 0.2057 0.1006 0.2004 + 853Ar Ar 853 0.513 2.734 0.727 -0.0318 0.1206 0.0839 + 854Ar Ar 854 1.363 3.510 2.657 0.2074 0.0089 0.0415 + 855Ar Ar 855 3.176 1.682 2.134 -0.0657 0.0303 -0.1413 + 856Ar Ar 856 1.667 3.554 0.331 0.0239 -0.0419 -0.0626 + 857Ar Ar 857 0.583 2.494 1.612 -0.1072 0.3207 0.2420 + 858Ar Ar 858 1.230 1.035 2.371 -0.0244 0.0067 0.1366 + 859Ar Ar 859 2.821 0.737 1.520 0.1000 0.1451 -0.0565 + 860Ar Ar 860 1.128 2.975 3.186 0.1199 0.1400 -0.2485 + 861Ar Ar 861 1.616 0.853 0.370 0.0378 -0.0269 0.0778 + 862Ar Ar 862 2.544 2.458 1.529 -0.1326 -0.0751 0.1275 + 863Ar Ar 863 1.536 0.224 3.588 0.2212 0.0370 -0.0514 + 864Ar Ar 864 1.167 2.185 1.702 0.0767 0.1461 0.0894 + 865Ar Ar 865 1.107 1.552 1.040 0.0402 0.1230 -0.0029 + 866Ar Ar 866 3.376 0.046 0.380 0.1634 0.0166 -0.0938 + 867Ar Ar 867 2.658 0.224 0.989 -0.3116 -0.1174 0.2210 + 868Ar Ar 868 2.397 2.675 0.204 0.2812 0.1015 -0.0525 + 869Ar Ar 869 2.274 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0.585 3.108 1.907 -0.0260 0.0677 -0.2085 + 924Ar Ar 924 2.618 0.855 1.832 -0.3410 -0.0398 0.1285 + 925Ar Ar 925 0.289 3.400 1.304 0.0859 -0.0361 0.1603 + 926Ar Ar 926 3.020 2.289 2.436 -0.0107 0.0660 -0.0245 + 927Ar Ar 927 0.250 2.287 3.015 0.0064 -0.1054 -0.0882 + 928Ar Ar 928 2.182 1.850 2.702 0.0015 -0.1387 0.0023 + 929Ar Ar 929 3.111 0.545 3.587 0.2616 0.0512 0.0054 + 930Ar Ar 930 2.243 1.917 3.145 0.1040 -0.1430 0.0500 + 931Ar Ar 931 0.412 2.141 0.352 0.0447 0.1262 0.1010 + 932Ar Ar 932 2.167 0.328 1.064 -0.0553 -0.1215 0.1272 + 933Ar Ar 933 1.064 1.145 3.154 0.0630 -0.0605 -0.1320 + 934Ar Ar 934 1.398 1.812 1.132 0.0550 0.0187 -0.2072 + 935Ar Ar 935 0.148 1.734 1.408 -0.0499 -0.0398 -0.0941 + 936Ar Ar 936 2.720 2.443 2.588 -0.0866 0.1377 -0.1448 + 937Ar Ar 937 0.889 3.361 1.022 0.1575 0.0138 -0.0871 + 938Ar Ar 938 0.138 2.800 1.368 -0.0089 -0.1108 -0.2721 + 939Ar Ar 939 0.828 3.451 2.760 0.0725 0.2115 -0.0204 + 940Ar Ar 940 0.237 1.910 1.778 -0.2096 0.1167 0.0877 + 941Ar Ar 941 2.202 2.275 0.139 -0.0136 0.1227 -0.2262 + 942Ar Ar 942 3.358 1.363 3.323 -0.1092 -0.1581 -0.1094 + 943Ar Ar 943 2.531 0.441 2.446 -0.0153 0.0445 -0.1282 + 944Ar Ar 944 3.224 1.378 2.605 -0.3016 -0.1350 0.0370 + 945Ar Ar 945 1.143 2.417 3.133 0.0244 -0.2419 -0.1028 + 946Ar Ar 946 2.945 3.244 3.306 -0.0433 0.2442 0.1972 + 947Ar Ar 947 2.725 1.012 3.050 -0.1840 0.0512 -0.0873 + 948Ar Ar 948 1.316 1.584 0.534 -0.0191 -0.1970 0.1573 + 949Ar Ar 949 2.223 0.872 0.989 -0.1421 0.1043 -0.1207 + 950Ar Ar 950 3.580 2.322 2.104 -0.1361 0.2200 0.1221 + 951Ar Ar 951 2.970 1.298 0.220 -0.2332 -0.1033 0.1012 + 952Ar Ar 952 0.209 1.712 0.746 0.0173 -0.0370 -0.1232 + 953Ar Ar 953 0.739 1.183 0.520 0.0093 0.2086 -0.1077 + 954Ar Ar 954 1.197 2.779 1.649 -0.2285 -0.0219 0.0404 + 955Ar Ar 955 2.540 3.071 1.662 0.0277 0.2342 0.0495 + 956Ar Ar 956 2.780 0.035 0.684 -0.0762 0.1435 -0.1631 + 957Ar Ar 957 0.730 1.727 2.181 0.0544 -0.1586 0.0487 + 958Ar Ar 958 1.069 2.522 1.861 -0.1738 -0.3001 0.0474 + 959Ar Ar 959 1.747 3.244 0.965 -0.0269 -0.1564 -0.1799 + 960Ar Ar 960 3.230 2.078 1.936 -0.0175 -0.0207 -0.0871 + 961Ar Ar 961 2.003 1.614 2.477 0.0541 0.1606 -0.1923 + 962Ar Ar 962 0.725 2.948 3.045 0.0928 0.0328 0.0830 + 963Ar Ar 963 1.307 0.056 3.381 0.1154 -0.1814 0.2449 + 964Ar Ar 964 2.746 3.600 2.948 -0.0053 0.0209 0.0630 + 965Ar Ar 965 1.649 3.566 1.960 0.1452 0.2605 -0.3129 + 966Ar Ar 966 3.036 0.475 2.628 0.3746 -0.0772 0.0980 + 967Ar Ar 967 2.461 3.129 3.491 0.2113 0.0729 -0.1311 + 968Ar Ar 968 1.276 0.849 0.177 -0.2162 -0.0017 -0.3343 + 969Ar Ar 969 0.011 0.163 3.221 -0.2072 0.0370 0.0358 + 970Ar Ar 970 0.909 1.185 1.105 0.0998 0.0810 0.1569 + 971Ar Ar 971 2.740 1.471 3.544 0.1475 -0.0443 0.0039 + 972Ar Ar 972 1.832 2.430 0.179 -0.0910 -0.1722 0.1601 + 973Ar Ar 973 2.858 0.577 1.866 -0.0117 -0.0546 0.2320 + 974Ar Ar 974 1.336 1.499 1.685 0.0334 -0.0115 -0.1401 + 975Ar Ar 975 0.741 3.432 1.924 0.2331 0.1295 -0.1583 + 976Ar Ar 976 1.647 2.360 2.993 0.0887 -0.0768 0.1074 + 977Ar Ar 977 0.132 3.105 3.595 -0.0902 0.0014 -0.0381 + 978Ar Ar 978 3.017 3.480 0.936 0.2026 -0.0883 0.0499 + 979Ar Ar 979 1.823 0.303 2.602 0.2356 -0.0883 0.1035 + 980Ar Ar 980 3.331 2.870 1.419 -0.2123 -0.2986 0.3314 + 981Ar Ar 981 2.364 1.600 2.927 0.0310 0.1667 -0.0435 + 982Ar Ar 982 0.757 1.668 0.960 -0.1116 0.1448 0.0700 + 983Ar Ar 983 0.751 3.097 0.268 -0.1206 0.2437 -0.1303 + 984Ar Ar 984 3.102 2.142 1.195 -0.0077 0.0301 -0.0756 + 985Ar Ar 985 0.729 2.393 2.536 0.0121 -0.1420 -0.0194 + 986Ar Ar 986 3.170 1.201 1.964 -0.0708 -0.2678 0.1669 + 987Ar Ar 987 0.601 1.383 3.426 -0.1480 0.2026 0.0811 + 988Ar Ar 988 0.244 0.768 1.339 0.0113 0.0684 0.0475 + 989Ar Ar 989 2.412 2.102 2.416 0.1467 0.1143 -0.2749 + 990Ar Ar 990 3.521 1.211 2.001 0.0893 -0.2018 0.0671 + 991Ar Ar 991 3.367 2.632 1.926 -0.2483 -0.0111 0.1853 + 992Ar Ar 992 1.961 0.195 1.913 -0.2395 -0.0185 0.0111 + 993Ar Ar 993 2.729 0.023 1.455 -0.1969 -0.0366 0.2670 + 994Ar Ar 994 0.184 1.165 2.311 -0.0632 -0.0250 0.1945 + 995Ar Ar 995 2.924 1.626 2.536 -0.0485 -0.1447 -0.1049 + 996Ar Ar 996 0.540 2.149 2.810 0.2438 -0.1201 -0.0719 + 997Ar Ar 997 1.627 0.952 3.584 0.0257 -0.0702 0.1281 + 998Ar Ar 998 0.139 2.797 0.613 -0.0840 -0.1227 -0.0901 + 999Ar Ar 999 3.211 0.557 2.078 0.0884 -0.0392 -0.0500 + 1000Ar Ar 1000 1.966 2.590 1.117 0.2346 0.1271 -0.0735 + 3.60140 3.60140 3.60140 diff --git a/data/argon_start.pdb b/data/argon_start.pdb deleted file mode 100644 index 67c4263..0000000 --- a/data/argon_start.pdb +++ /dev/null @@ -1,106 +0,0 @@ -HEADER Argon -REMARK THIS IS A SIMULATION BOX -CRYST1 77.395 77.395 77.395 90.00 90.00 90.00 P 1 1 -MODEL 1 -ATOM 1 Ar Ar 1 51.580 69.230 34.130 1.00 0.00 -ATOM 2 Ar Ar 2 28.910 66.340 7.590 1.00 0.00 -ATOM 3 Ar Ar 3 43.560 29.320 14.140 1.00 0.00 -ATOM 4 Ar Ar 4 9.020 58.720 19.380 1.00 0.00 -ATOM 5 Ar Ar 5 0.740 15.940 73.580 1.00 0.00 -ATOM 6 Ar Ar 6 61.740 19.620 38.910 1.00 0.00 -ATOM 7 Ar Ar 7 4.440 73.250 49.010 1.00 0.00 -ATOM 8 Ar Ar 8 34.310 35.210 17.110 1.00 0.00 -ATOM 9 Ar Ar 9 27.610 62.240 49.370 1.00 0.00 -ATOM 10 Ar Ar 10 52.470 36.570 24.330 1.00 0.00 -ATOM 11 Ar Ar 11 35.610 40.470 4.600 1.00 0.00 -ATOM 12 Ar Ar 12 11.400 68.530 42.650 1.00 0.00 -ATOM 13 Ar Ar 13 13.360 1.500 72.280 1.00 0.00 -ATOM 14 Ar Ar 14 4.230 22.000 53.780 1.00 0.00 -ATOM 15 Ar Ar 15 43.640 36.730 12.010 1.00 0.00 -ATOM 16 Ar Ar 16 57.390 12.970 74.670 1.00 0.00 -ATOM 17 Ar Ar 17 69.190 24.990 30.900 1.00 0.00 -ATOM 18 Ar Ar 18 8.850 24.190 29.720 1.00 0.00 -ATOM 19 Ar Ar 19 38.950 11.010 71.210 1.00 0.00 -ATOM 20 Ar Ar 20 22.040 2.130 40.060 1.00 0.00 -ATOM 21 Ar Ar 21 5.560 68.420 72.650 1.00 0.00 -ATOM 22 Ar Ar 22 38.530 5.580 63.860 1.00 0.00 -ATOM 23 Ar Ar 23 71.740 31.640 51.650 1.00 0.00 -ATOM 24 Ar Ar 24 63.710 0.640 0.450 1.00 0.00 -ATOM 25 Ar Ar 25 74.000 36.690 65.680 1.00 0.00 -ATOM 26 Ar Ar 26 28.380 38.890 26.020 1.00 0.00 -ATOM 27 Ar Ar 27 34.970 2.100 27.840 1.00 0.00 -ATOM 28 Ar Ar 28 66.720 45.290 70.950 1.00 0.00 -ATOM 29 Ar Ar 29 12.190 55.640 4.650 1.00 0.00 -ATOM 30 Ar Ar 30 19.770 21.860 47.230 1.00 0.00 -ATOM 31 Ar Ar 31 54.140 73.290 39.340 1.00 0.00 -ATOM 32 Ar Ar 32 8.120 34.660 17.400 1.00 0.00 -ATOM 33 Ar Ar 33 16.830 34.030 48.550 1.00 0.00 -ATOM 34 Ar Ar 34 13.390 74.450 6.500 1.00 0.00 -ATOM 35 Ar Ar 35 71.740 3.340 39.860 1.00 0.00 -ATOM 36 Ar Ar 36 30.550 22.140 36.270 1.00 0.00 -ATOM 37 Ar Ar 37 6.670 48.980 36.060 1.00 0.00 -ATOM 38 Ar Ar 38 11.450 29.040 13.290 1.00 0.00 -ATOM 39 Ar Ar 39 26.060 45.780 17.210 1.00 0.00 -ATOM 40 Ar Ar 40 4.010 56.140 37.210 1.00 0.00 -ATOM 41 Ar Ar 41 12.270 39.860 60.810 1.00 0.00 -ATOM 42 Ar Ar 42 26.440 22.380 59.040 1.00 0.00 -ATOM 43 Ar Ar 43 14.010 6.890 63.170 1.00 0.00 -ATOM 44 Ar Ar 44 37.280 58.490 75.890 1.00 0.00 -ATOM 45 Ar Ar 45 34.760 26.610 28.150 1.00 0.00 -ATOM 46 Ar Ar 46 55.310 43.910 71.610 1.00 0.00 -ATOM 47 Ar Ar 47 68.870 73.950 45.180 1.00 0.00 -ATOM 48 Ar Ar 48 50.410 72.800 49.350 1.00 0.00 -ATOM 49 Ar Ar 49 36.760 74.690 32.730 1.00 0.00 -ATOM 50 Ar Ar 50 7.530 68.680 60.120 1.00 0.00 -ATOM 51 Ar Ar 51 23.460 51.370 8.960 1.00 0.00 -ATOM 52 Ar Ar 52 74.590 77.010 7.000 1.00 0.00 -ATOM 53 Ar Ar 53 33.810 36.450 59.930 1.00 0.00 -ATOM 54 Ar Ar 54 62.030 46.010 76.630 1.00 0.00 -ATOM 55 Ar Ar 55 21.890 40.850 12.510 1.00 0.00 -ATOM 56 Ar Ar 56 2.920 71.320 6.370 1.00 0.00 -ATOM 57 Ar Ar 57 8.370 19.070 61.530 1.00 0.00 -ATOM 58 Ar Ar 58 59.620 43.250 34.230 1.00 0.00 -ATOM 59 Ar Ar 59 17.070 9.730 21.600 1.00 0.00 -ATOM 60 Ar Ar 60 68.830 68.080 68.860 1.00 0.00 -ATOM 61 Ar Ar 61 68.990 24.410 0.830 1.00 0.00 -ATOM 62 Ar Ar 62 70.270 66.680 10.930 1.00 0.00 -ATOM 63 Ar Ar 63 60.330 45.690 56.810 1.00 0.00 -ATOM 64 Ar Ar 64 21.780 29.460 18.470 1.00 0.00 -ATOM 65 Ar Ar 65 12.980 48.980 14.410 1.00 0.00 -ATOM 66 Ar Ar 66 27.840 23.230 71.190 1.00 0.00 -ATOM 67 Ar Ar 67 68.140 47.210 22.730 1.00 0.00 -ATOM 68 Ar Ar 68 64.570 54.650 65.550 1.00 0.00 -ATOM 69 Ar Ar 69 70.630 9.780 7.080 1.00 0.00 -ATOM 70 Ar Ar 70 39.870 31.850 4.520 1.00 0.00 -ATOM 71 Ar Ar 71 50.520 19.420 48.020 1.00 0.00 -ATOM 72 Ar Ar 72 52.720 13.230 10.310 1.00 0.00 -ATOM 73 Ar Ar 73 28.900 52.160 60.610 1.00 0.00 -ATOM 74 Ar Ar 74 62.260 40.750 50.970 1.00 0.00 -ATOM 75 Ar Ar 75 55.260 27.540 37.380 1.00 0.00 -ATOM 76 Ar Ar 76 34.160 12.970 17.010 1.00 0.00 -ATOM 77 Ar Ar 77 66.580 17.030 67.060 1.00 0.00 -ATOM 78 Ar Ar 78 70.400 65.440 47.830 1.00 0.00 -ATOM 79 Ar Ar 79 4.550 11.260 19.690 1.00 0.00 -ATOM 80 Ar Ar 80 22.240 6.830 62.670 1.00 0.00 -ATOM 81 Ar Ar 81 58.640 68.400 52.730 1.00 0.00 -ATOM 82 Ar Ar 82 59.810 17.790 5.990 1.00 0.00 -ATOM 83 Ar Ar 83 52.710 76.640 15.370 1.00 0.00 -ATOM 84 Ar Ar 84 61.630 47.230 47.590 1.00 0.00 -ATOM 85 Ar Ar 85 63.540 70.060 60.590 1.00 0.00 -ATOM 86 Ar Ar 86 49.310 13.590 71.230 1.00 0.00 -ATOM 87 Ar Ar 87 14.260 7.730 1.220 1.00 0.00 -ATOM 88 Ar Ar 88 18.890 50.850 24.650 1.00 0.00 -ATOM 89 Ar Ar 89 54.320 3.490 35.690 1.00 0.00 -ATOM 90 Ar Ar 90 57.670 10.710 15.900 1.00 0.00 -ATOM 91 Ar Ar 91 46.430 0.770 25.020 1.00 0.00 -ATOM 92 Ar Ar 92 29.450 33.680 34.800 1.00 0.00 -ATOM 93 Ar Ar 93 58.210 28.400 22.850 1.00 0.00 -ATOM 94 Ar Ar 94 74.180 19.030 29.610 1.00 0.00 -ATOM 95 Ar Ar 95 4.810 51.550 14.210 1.00 0.00 -ATOM 96 Ar Ar 96 20.100 73.430 43.680 1.00 0.00 -ATOM 97 Ar Ar 97 12.780 4.900 56.140 1.00 0.00 -ATOM 98 Ar Ar 98 40.120 16.300 64.540 1.00 0.00 -ATOM 99 Ar Ar 99 55.150 47.800 42.280 1.00 0.00 -ATOM 100 Ar Ar 100 54.680 31.280 56.510 1.00 0.00 -TER -ENDMDL diff --git a/data/Cu_u3.eam b/data/copper_melting/Cu_u3.eam similarity index 100% rename from data/Cu_u3.eam rename to data/copper_melting/Cu_u3.eam diff --git a/data/Cu_u6.eam b/data/copper_melting/Cu_u6.eam similarity index 100% rename from data/Cu_u6.eam rename to data/copper_melting/Cu_u6.eam diff --git a/data/input_eam_cu_one_atomtype_20x20x20.dmp b/data/copper_melting/input_eam_cu_one_atomtype_20x20x20.dmp similarity index 100% rename from data/input_eam_cu_one_atomtype_20x20x20.dmp rename to data/copper_melting/input_eam_cu_one_atomtype_20x20x20.dmp diff --git a/data/input_lj_cu_one_atomtype_20x20x20.dmp b/data/copper_melting/input_lj_cu_one_atomtype_20x20x20.dmp similarity index 100% rename from data/input_lj_cu_one_atomtype_20x20x20.dmp rename to data/copper_melting/input_lj_cu_one_atomtype_20x20x20.dmp diff --git a/data/input_lj_cu_two_atomtypes_20x20x20.dmp b/data/copper_melting/input_lj_cu_two_atomtypes_20x20x20.dmp similarity index 100% rename from data/input_lj_cu_two_atomtypes_20x20x20.dmp rename to data/copper_melting/input_lj_cu_two_atomtypes_20x20x20.dmp diff --git a/data/heatup.mdp b/data/heatup.mdp deleted file mode 100644 index 65c8e23..0000000 --- a/data/heatup.mdp +++ /dev/null @@ -1,233 +0,0 @@ -; -; File 'mdout.mdp' was generated -; By user: bert (1001) -; On host: bertp3 -; At date: Sat Dec 4 13:41:42 2004 -; - -; VARIOUS PREPROCESSING OPTIONS -include = -define = - -; RUN CONTROL PARAMETERS -integrator = md -; Start time and timestep in ps -tinit = 0 -dt = 0.002 -nsteps = 2500000 -; For exact run continuation or redoing part of a run -init_step = 0 -; mode for center of mass motion removal -comm-mode = Angular -; number of steps for center of mass motion removal -nstcomm = 1 -; group(s) for center of mass motion removal -comm-grps = - -; LANGEVIN DYNAMICS OPTIONS -; Temperature, friction coefficient (amu/ps) and random seed -bd-fric = 0 -ld-seed = 1993 - -; ENERGY MINIMIZATION OPTIONS -; Force tolerance and initial step-size -emtol = 10 -emstep = 0.01 -; Max number of iterations in relax_shells -niter = 20 -; Step size (1/ps^2) for minimization of flexible constraints -fcstep = 0 -; Frequency of steepest descents steps when doing CG -nstcgsteep = 1000 -nbfgscorr = 10 - -; OUTPUT CONTROL OPTIONS -; Output frequency for coords (x), velocities (v) and forces (f) -nstxout = 5000 -nstvout = 5000 -nstfout = 0 -; Checkpointing helps you continue after crashes -nstcheckpoint = 1000 -; Output frequency for energies to log file and energy file -nstlog = 500 -nstenergy = 500 -; Output frequency and precision for xtc file -nstxtcout = 500 -xtc-precision = 1000 -; This selects the subset of atoms for the xtc file. You can -; select multiple groups. By default all atoms will be written. -xtc-grps = -; Selection of energy groups -energygrps = System - -; long-range cut-off for switched potentials -rlistlong = -1 -cutoff-scheme = Verlet - -; NEIGHBORSEARCHING PARAMETERS -; nblist update frequency -nstlist = 50 -; ns algorithm (simple or grid) -ns_type = grid -; Periodic boundary conditions: xyz (default), no (vacuum) -; or full (infinite systems only) -pbc = xyz -; nblist cut-off -rlist = 0.85 - - -; OPTIONS FOR ELECTROSTATICS AND VDW -; Method for doing electrostatics -coulombtype = Cut-off -rcoulomb-switch = 0 -rcoulomb = 0.85 -; Dielectric constant (DC) for cut-off or DC of reaction field -epsilon-r = 1 -; Method for doing Van der Waals -vdw-type = Cut-off -; cut-off lengths -rvdw-switch = 0 -rvdw = 0.85 -; Apply long range dispersion corrections for Energy and Pressure -DispCorr = Enerpres -; Extension of the potential lookup tables beyond the cut-off -table-extension = 1 -; Spacing for the PME/PPPM FFT grid -fourierspacing = 0.12 -; FFT grid size, when a value is 0 fourierspacing will be used -fourier_nx = 0 -fourier_ny = 0 -fourier_nz = 0 -; EWALD/PME/PPPM parameters -pme_order = 4 -ewald_rtol = 1e-05 -ewald_geometry = 3d -epsilon_surface = 0 -optimize_fft = no - -; GENERALIZED BORN ELECTROSTATICS -; Algorithm for calculating Born radii -gb_algorithm = Still -; Frequency of calculating the Born radii inside rlist -nstgbradii = 1 -; Cutoff for Born radii calculation; the contribution from atoms -; between rlist and rgbradii is updated every nstlist steps -rgbradii = 2 -; Salt concentration in M for Generalized Born models -gb_saltconc = 0 - -; IMPLICIT SOLVENT (for use with Generalized Born electrostatics) -implicit_solvent = No - -; OPTIONS FOR WEAK COUPLING ALGORITHMS -; Temperature coupling -Tcoupl = v-rescale -; Groups to couple separately -tc-grps = System -; Time constant (ps) and reference temperature (K) -tau_t = 0.1 -ref_t = 50 -; Pressure coupling -Pcoupl = no -Pcoupltype = isotropic -; Time constant (ps), compressibility (1/bar) and reference P (bar) -tau_p = 0.5 -compressibility = 4.5e-5 -ref_p = 1.0 - -; SIMULATED ANNEALING -; Type of annealing for each temperature group (no/single/periodic) -annealing = single -; Number of time points to use for specifying annealing in each group -annealing_npoints = 2 -; List of times at the annealing points for each group -annealing_time = 0 5000 -; Temp. at each annealing point, for each group. -annealing_temp = 50 125 - -; GENERATE VELOCITIES FOR STARTUP RUN -gen_vel = no -gen_temp = 0.0 -gen_seed = 173529 - -; OPTIONS FOR BONDS -constraints = all-bonds -; Type of constraint algorithm -constraint-algorithm = Lincs -; Do not constrain the start configuration -unconstrained-start = no -; Use successive overrelaxation to reduce the number of shake iterations -Shake-SOR = no -; Relative tolerance of shake -shake-tol = 1e-04 -; Highest order in the expansion of the constraint coupling matrix -lincs-order = 4 -; Number of iterations in the final step of LINCS. 1 is fine for -; normal simulations, but use 2 to conserve energy in NVE runs. -; For energy minimization with constraints it should be 4 to 8. -lincs-iter = 1 -; Lincs will write a warning to the stderr if in one step a bond -; rotates over more degrees than -lincs-warnangle = 30 -; Convert harmonic bonds to morse potentials -morse = no - -; ENERGY GROUP EXCLUSIONS -; Pairs of energy groups for which all non-bonded interactions are excluded -energygrp_excl = - -; NMR refinement stuff -; Distance restraints type: No, Simple or Ensemble -disre = No -; Force weighting of pairs in one distance restraint: Conservative or Equal -disre-weighting = Conservative -; Use sqrt of the time averaged times the instantaneous violation -disre-mixed = no -disre-fc = 1000 -disre-tau = 0 -; Output frequency for pair distances to energy file -nstdisreout = 100 -; Orientation restraints: No or Yes -orire = no -; Orientation restraints force constant and tau for time averaging -orire-fc = 0 -orire-tau = 0 -orire-fitgrp = -; Output frequency for trace(SD) to energy file -nstorireout = 100 - -; Free energy control stuff -free-energy = no -init-lambda = 0 -delta-lambda = 0 -sc-alpha = 0 -sc-sigma = 0.3 - -; Non-equilibrium MD stuff -acc-grps = -accelerate = -freezegrps = -freezedim = -cos-acceleration = 0 - -; Electric fields -; Format is number of terms (int) and for all terms an amplitude (real) -; and a phase angle (real) -E-x = -E-xt = -E-y = -E-yt = -E-z = -E-zt = - -; User defined thingies -user1-grps = -user2-grps = -userint1 = 0 -userint2 = 0 -userint3 = 0 -userint4 = 0 -userreal1 = 0 -userreal2 = 0 -userreal3 = 0 -userreal4 = 0 diff --git a/gromacs/atom.c b/gromacs/atom.c index 49f4074..8c11da9 100644 --- a/gromacs/atom.c +++ b/gromacs/atom.c @@ -31,16 +31,6 @@ #include #include -#define DELTA 20000 - -#ifndef MAXLINE -#define MAXLINE 4096 -#endif - -#ifndef MAX -#define MAX(a,b) ((a) > (b) ? (a) : (b)) -#endif - void initAtom(Atom *atom) { atom->x = NULL; atom->y = NULL; atom->z = NULL; atom->vx = NULL; atom->vy = NULL; atom->vz = NULL; diff --git a/gromacs/includes/atom.h b/gromacs/includes/atom.h index 9b912c2..854d0b0 100644 --- a/gromacs/includes/atom.h +++ b/gromacs/includes/atom.h @@ -25,6 +25,8 @@ #ifndef __ATOM_H_ #define __ATOM_H_ +#define DELTA 20000 + #define CLUSTER_DIM_M 4 #define CLUSTER_DIM_N VECTOR_WIDTH diff --git a/gromacs/includes/parameter.h b/gromacs/includes/parameter.h index c5a03a5..69d8f3d 100644 --- a/gromacs/includes/parameter.h +++ b/gromacs/includes/parameter.h @@ -31,10 +31,12 @@ typedef struct { int force_field; + char* param_file; char* input_file; char* vtk_file; char *xtc_file; MD_FLOAT epsilon; + MD_FLOAT sigma; MD_FLOAT sigma6; MD_FLOAT temp; MD_FLOAT rho; @@ -58,4 +60,9 @@ typedef struct { double proc_freq; char* eam_file; } Parameter; + +void initParameter(Parameter*); +void readParameter(Parameter*, const char*); +void printParameter(Parameter*); + #endif diff --git a/gromacs/includes/util.h b/gromacs/includes/util.h index 197f253..4e123ea 100644 --- a/gromacs/includes/util.h +++ b/gromacs/includes/util.h @@ -38,6 +38,14 @@ #define DEBUG_MESSAGE #endif +#ifndef MAXLINE +#define MAXLINE 4096 +#endif + +#ifndef MAX +#define MAX(a,b) ((a) > (b) ? (a) : (b)) +#endif + #define FF_LJ 0 #define FF_EAM 1 diff --git a/gromacs/main.c b/gromacs/main.c index 573531d..0bc8a3c 100644 --- a/gromacs/main.c +++ b/gromacs/main.c @@ -20,16 +20,11 @@ * with MD-Bench. If not, see . * ======================================================================================= */ -#include #include -#include -#include -#include #include -#include - +//-- #include - +//-- #include #include #include @@ -56,34 +51,6 @@ extern double computeForceEam(Eam*, Parameter*, Atom*, Neighbor*, Stats*); # define computeForceLJ computeForceLJ_4xn #endif -void init(Parameter *param) { - param->input_file = NULL; - param->vtk_file = NULL; - param->xtc_file = NULL; - param->force_field = FF_LJ; - param->epsilon = 1.0; - param->sigma6 = 1.0; - param->rho = 0.8442; - param->ntypes = 4; - param->ntimes = 200; - param->dt = 0.005; - param->nx = 32; - param->ny = 32; - param->nz = 32; - param->cutforce = 2.5; - param->skin = 0.3; - param->cutneigh = param->cutforce + param->skin; - param->temp = 1.44; - param->nstat = 100; - param->mass = 1.0; - param->dtforce = 0.5 * param->dt; - param->reneigh_every = 20; - param->prune_every = 1000; - param->x_out_every = 20; - param->v_out_every = 5; - param->proc_freq = 2.4; -} - double setup(Parameter *param, Eam *eam, Atom *atom, Neighbor *neighbor, Stats *stats) { if(param->force_field == FF_EAM) { initEam(eam, param); } double S, E; @@ -194,10 +161,13 @@ int main(int argc, char** argv) { //LIKWID_MARKER_REGISTER("reneighbour"); //LIKWID_MARKER_REGISTER("pbc"); } - init(¶m); - for(int i = 0; i < argc; i++) - { + initParameter(¶m); + for(int i = 0; i < argc; i++) { + if((strcmp(argv[i], "-p") == 0)) { + readParameter(¶m, argv[++i]); + continue; + } if((strcmp(argv[i], "-f") == 0)) { if((param.force_field = str2ff(argv[++i])) < 0) { fprintf(stderr, "Invalid force field!\n"); @@ -261,6 +231,7 @@ int main(int argc, char** argv) { if((strcmp(argv[i], "-h") == 0) || (strcmp(argv[i], "--help") == 0)) { printf("MD Bench: A minimalistic re-implementation of miniMD\n"); printf(HLINE); + printf("-p : file to read parameters from (can be specified more than once)\n"); printf("-f : force field (lj or eam), default lj\n"); printf("-i : input file with atom positions (dump)\n"); printf("-e : input file for EAM\n"); @@ -278,6 +249,9 @@ int main(int argc, char** argv) { param.cutneigh = param.cutforce + param.skin; setup(¶m, &eam, &atom, &neighbor, &stats); + printParameter(¶m); + + printf("step\ttemp\t\tpressure\n"); computeThermo(0, ¶m, &atom); #if defined(MEM_TRACER) || defined(INDEX_TRACER) traceAddresses(¶m, &atom, &neighbor, n + 1); @@ -349,7 +323,6 @@ int main(int argc, char** argv) { } printf(HLINE); - printf("Force field: %s\n", ff2str(param.force_field)); printf("Data layout for positions: %s\n", POS_DATA_LAYOUT); #if PRECISION == 1 printf("Using single precision floating point.\n"); diff --git a/gromacs/parameter.c b/gromacs/parameter.c new file mode 100644 index 0000000..0a71e52 --- /dev/null +++ b/gromacs/parameter.c @@ -0,0 +1,156 @@ +/* + * ======================================================================================= + * + * Author: Jan Eitzinger (je), jan.eitzinger@fau.de + * Copyright (c) 2020 RRZE, University Erlangen-Nuremberg + * + * This file is part of MD-Bench. + * + * MD-Bench is free software: you can redistribute it and/or modify it + * under the terms of the GNU Lesser General Public License as published + * by the Free Software Foundation, either version 3 of the License, or + * (at your option) any later version. + * + * MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY + * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A + * PARTICULAR PURPOSE. See the GNU Lesser General Public License for more + * details. + * + * You should have received a copy of the GNU Lesser General Public License along + * with MD-Bench. If not, see . + * ======================================================================================= + */ +#include +#include +#include +//--- +#include +#include + +void initParameter(Parameter *param) { + param->input_file = NULL; + param->vtk_file = NULL; + param->xtc_file = NULL; + param->eam_file = NULL; + param->force_field = FF_LJ; + param->epsilon = 1.0; + param->sigma = 1.0; + param->sigma6 = 1.0; + param->rho = 0.8442; + param->ntypes = 4; + param->ntimes = 200; + param->dt = 0.005; + param->nx = 32; + param->ny = 32; + param->nz = 32; + param->cutforce = 2.5; + param->skin = 0.3; + param->cutneigh = param->cutforce + param->skin; + param->temp = 1.44; + param->nstat = 100; + param->mass = 1.0; + param->dtforce = 0.5 * param->dt; + param->reneigh_every = 20; + param->prune_every = 1000; + param->x_out_every = 20; + param->v_out_every = 5; + param->proc_freq = 2.4; +} + +void readParameter(Parameter *param, const char *filename) { + FILE *fp = fopen(filename, "r"); + char line[MAXLINE]; + int i; + + if(!fp) { + fprintf(stderr, "Could not open parameter file: %s\n", filename); + exit(-1); + } + + while(!feof(fp)) { + line[0] = '\0'; + fgets(line, MAXLINE, fp); + for(i = 0; line[i] != '\0' && line[i] != '#'; i++); + line[i] = '\0'; + + char *tok = strtok(line, " "); + char *val = strtok(NULL, " "); + + #define PARSE_PARAM(p,f) if(strncmp(tok, #p, sizeof(#p) / sizeof(#p[0]) - 1) == 0) { param->p = f(val); } + #define PARSE_STRING(p) PARSE_PARAM(p, strdup) + #define PARSE_INT(p) PARSE_PARAM(p, atoi) + #define PARSE_REAL(p) PARSE_PARAM(p, atof) + + if(tok != NULL && val != NULL) { + PARSE_PARAM(force_field, str2ff); + PARSE_STRING(input_file); + PARSE_STRING(eam_file); + PARSE_STRING(vtk_file); + PARSE_STRING(xtc_file); + PARSE_REAL(epsilon); + PARSE_REAL(sigma); + PARSE_REAL(rho); + PARSE_REAL(dt); + PARSE_REAL(cutforce); + PARSE_REAL(skin); + PARSE_REAL(temp); + PARSE_REAL(mass); + PARSE_REAL(proc_freq); + PARSE_INT(ntypes); + PARSE_INT(ntimes); + PARSE_INT(nx); + PARSE_INT(ny); + PARSE_INT(nz); + PARSE_INT(nstat); + PARSE_INT(reneigh_every); + PARSE_INT(prune_every); + PARSE_INT(x_out_every); + PARSE_INT(v_out_every); + } + } + + // Update sigma6 parameter + MD_FLOAT s2 = param->sigma * param->sigma; + param->sigma6 = s2 * s2 * s2; + fclose(fp); +} + +void printParameter(Parameter *param) { + printf("Parameters:\n"); + if(param->input_file != NULL) { + printf("Input file: %s\n", param->input_file); + } + + if(param->vtk_file != NULL) { + printf("VTK file: %s\n", param->vtk_file); + } + + if(param->xtc_file != NULL) { + printf("XTC file: %s\n", param->xtc_file); + } + + if(param->eam_file != NULL) { + printf("EAM file: %s\n", param->eam_file); + } + + printf("\tForce field: %s\n", ff2str(param->force_field)); + printf("\tUnit cells (nx, ny, nz): %d, %d, %d\n", param->nx, param->ny, param->nz); + printf("\tDomain box sizes (x, y, z): %e, %e, %e\n", param->xprd, param->yprd, param->zprd); + printf("\tLattice size: %e\n", param->lattice); + printf("\tEpsilon: %e\n", param->epsilon); + printf("\tSigma: %e\n", param->sigma); + printf("\tTemperature: %e\n", param->temp); + printf("\tRHO: %e\n", param->rho); + printf("\tMass: %e\n", param->mass); + printf("\tNumber of types: %d\n", param->ntypes); + printf("\tNumber of timesteps: %d\n", param->ntimes); + printf("\tReport stats every (timesteps): %d\n", param->nstat); + printf("\tReneighbor every (timesteps): %d\n", param->reneigh_every); + printf("\tPrune every (timesteps): %d\n", param->prune_every); + printf("\tOutput positions every (timesteps): %d\n", param->x_out_every); + printf("\tOutput velocities every (timesteps): %d\n", param->v_out_every); + printf("\tDelta time (dt): %e\n", param->dt); + printf("\tCutoff radius: %e\n", param->cutforce); + printf("\tSkin: %e\n", param->skin); + printf("\tProcessor frequency (GHz): %.4f\n\n", param->proc_freq); +} diff --git a/gromacs/thermo.c b/gromacs/thermo.c index 6f83663..73e94ae 100644 --- a/gromacs/thermo.c +++ b/gromacs/thermo.c @@ -65,8 +65,6 @@ void setupThermo(Parameter *param, int natoms) e_scale = 524287.985533;//16.0; param->dtforce /= mvv2e; } - - printf("step\ttemp\t\tpressure\n"); } void computeThermo(int iflag, Parameter *param, Atom *atom) From cecb31d6a93699d98d92434974f5654cbb1fac56 Mon Sep 17 00:00:00 2001 From: Rafael Ravedutti Date: Mon, 7 Mar 2022 14:49:38 +0100 Subject: [PATCH 12/12] Update params for argon_1000 test case Signed-off-by: Rafael Ravedutti --- data/argon_1000/mdbench_params.conf | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/data/argon_1000/mdbench_params.conf b/data/argon_1000/mdbench_params.conf index ce32ff7..836e678 100644 --- a/data/argon_1000/mdbench_params.conf +++ b/data/argon_1000/mdbench_params.conf @@ -1,10 +1,11 @@ mass 39.94 sigma 0.0062220 epsilon 0.0000096960 -ntimes 1000 +ntimes 250000 dt 0.001 temp 80 x_out_freq 500 v_out_freq 5 -cutforce 9.0 -reneigh_every 5 +cutforce 0.9 +reneigh_every 100 +nstat 125000