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Bole Ma
2025-10-14 15:06:08 +02:00
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Name,Keyword
AMS,ams_pipeline
QuantumESPRESSO,pw.x; pp.x; cp.x; neb.x; load qe
GOLD,GOLDHPC_DIR; GOLDIMAGE; GOLD_PATH; GOLD_PATH; CCDC_LICENSING_CONFIGURATION; GOLD_LOG_LEVEL
MATLAB,matlab; -nodisplay; -nosplash
VASP,vasp_std; $VASP; vasp.out; vasp.err; .vasp; vasp_gam; vasp_ncl; load vasp6
CP2K,cp2k.psmp; load cp2k; cp2k.popt
Chroma,chroma
ORCA,${ORCABASE}; load orca; .gbw
BigDFT,bigdft
LAMMPS,lmp -in; lmp_oneapi; --error=lammps; load lammps; lammps_
AlphaFold3,alphafold3; af3; run_alphafold.py; af_input
STAR-CCM+,CCMARGS; add star-ccm+; starccm+
Nek5000,nek5000; Nek5000
TurTLE,TurTLE; python refine.py; NSVE
AMBER,load amber; pmemd.; add amber; complex=AB; MMPBSA.py.MPI; sander; tleap
ALF,ALF.out; max_sac; ALF_MPI
Caracal,calc_rate.x; caracal
Capriccio,Capriccio
Arepo,Arepo
WRF,WRFIO_; WRF_; wrf.input; activate wrf; wrf.exe; log.wrf
Whisper,whisper
deal.II,dealii
AIMS,aims.
FLAME,FLAME; /src/flame; /app/flame
PyRAI2MD-hiam,pyrai2md
OpenQP,openqp
OpenFOAM,Foam; -parallel; -fileHandler; load openfoam
w2dynamics,DMFT.py; cthyb
HPL,HPL; xhpl
HPCG,HPCG; xhpcg
fMRIPrep,fmriprep
TURBOMOLE,charmm; load turbomole; ridft
CPMD,cpmd.x; cpmd-; .cpmd
NAMD,load namd; namd2; namd3
Ansys CFX,cfx5solve
Ansys Fluent,fluent
Ansys Mechanical,ansys2
Gaussian,GAUSSIAN.; g16; g09
NWChem,nwchem; nwchem_input; nwchem.nw
GAMESS,gamess; rungms
YAMBO,yambo
GROMACS,gmx; mdrun; grompp; pdb2gmx; gmx_mpi; trjconv; g_energy
StreaMD,run_gbsa; _streamd
Code_Saturne,/bin/code_saturne
Walberla,walberla
HyTeG,hyteg; /apps/adaptiveRefinement; apps/nlDiffusion
MDBench,MDBench
ParConnect,parconnect
BTDFT,BTDFT.bin; BTDFT.mpifs
ARM DDT,/apps/ddt; forge-mpirun; --ddt
FeatFloWer,FeatFlower; Feat_FloWer
CRYSTAL,CRYSTAL; crystaljob; crystal23; runcrys_batch; CRYSTAL_SCRDIR; CRYSTAL_BIN
IGM, activate igm; rgi_id; RGI2000
PETSc, PETSC_DIR; PETSC_ARCH; petscspace
Teko, tekoprec; Teko
PARDISO, PARDISO; _pardiso
EvoStencils, evostencils
LigandScout,idbgen; iscreen
CA3D, CA3D
FD3D, FD3D
SCALEXA, scalexa
STREAM, stream; triad
1 Name Keyword
2 AMS ams_pipeline
3 QuantumESPRESSO pw.x; pp.x; cp.x; neb.x; load qe
4 GOLD GOLDHPC_DIR; GOLDIMAGE; GOLD_PATH; GOLD_PATH; CCDC_LICENSING_CONFIGURATION; GOLD_LOG_LEVEL
5 MATLAB matlab; -nodisplay; -nosplash
6 VASP vasp_std; $VASP; vasp.out; vasp.err; .vasp; vasp_gam; vasp_ncl; load vasp6
7 CP2K cp2k.psmp; load cp2k; cp2k.popt
8 Chroma chroma
9 ORCA ${ORCABASE}; load orca; .gbw
10 BigDFT bigdft
11 LAMMPS lmp -in; lmp_oneapi; --error=lammps; load lammps; lammps_
12 AlphaFold3 alphafold3; af3; run_alphafold.py; af_input
13 STAR-CCM+ CCMARGS; add star-ccm+; starccm+
14 Nek5000 nek5000; Nek5000
15 TurTLE TurTLE; python refine.py; NSVE
16 AMBER load amber; pmemd.; add amber; complex=AB; MMPBSA.py.MPI; sander; tleap
17 ALF ALF.out; max_sac; ALF_MPI
18 Caracal calc_rate.x; caracal
19 Capriccio Capriccio
20 Arepo Arepo
21 WRF WRFIO_; WRF_; wrf.input; activate wrf; wrf.exe; log.wrf
22 Whisper whisper
23 deal.II dealii
24 AIMS aims.
25 FLAME FLAME; /src/flame; /app/flame
26 PyRAI2MD-hiam pyrai2md
27 OpenQP openqp
28 OpenFOAM Foam; -parallel; -fileHandler; load openfoam
29 w2dynamics DMFT.py; cthyb
30 HPL HPL; xhpl
31 HPCG HPCG; xhpcg
32 fMRIPrep fmriprep
33 TURBOMOLE charmm; load turbomole; ridft
34 CPMD cpmd.x; cpmd-; .cpmd
35 NAMD load namd; namd2; namd3
36 Ansys CFX cfx5solve
37 Ansys Fluent fluent
38 Ansys Mechanical ansys2
39 Gaussian GAUSSIAN.; g16; g09
40 NWChem nwchem; nwchem_input; nwchem.nw
41 GAMESS gamess; rungms
42 YAMBO yambo
43 GROMACS gmx; mdrun; grompp; pdb2gmx; gmx_mpi; trjconv; g_energy
44 StreaMD run_gbsa; _streamd
45 Code_Saturne /bin/code_saturne
46 Walberla walberla
47 HyTeG hyteg; /apps/adaptiveRefinement; apps/nlDiffusion
48 MDBench MDBench
49 ParConnect parconnect
50 BTDFT BTDFT.bin; BTDFT.mpifs
51 ARM DDT /apps/ddt; forge-mpirun; --ddt
52 FeatFloWer FeatFlower; Feat_FloWer
53 CRYSTAL CRYSTAL; crystaljob; crystal23; runcrys_batch; CRYSTAL_SCRDIR; CRYSTAL_BIN
54 IGM activate igm; rgi_id; RGI2000
55 PETSc PETSC_DIR; PETSC_ARCH; petscspace
56 Teko tekoprec; Teko
57 PARDISO PARDISO; _pardiso
58 EvoStencils evostencils
59 LigandScout idbgen; iscreen
60 CA3D CA3D
61 FD3D FD3D
62 SCALEXA scalexa
63 STREAM stream; triad