From bb21a885a15125ac8c567557ce6a57426036b982 Mon Sep 17 00:00:00 2001 From: Rafael Ravedutti Date: Tue, 30 Nov 2021 01:33:55 +0100 Subject: [PATCH] Add new setups for Copper melting with LJ and EAM Signed-off-by: Rafael Ravedutti --- data/Cu_u3.eam | 304 + data/Cu_u6.eam | 303 + data/input_eam_cu_one_atomtype_20x20x20.dmp | 32009 ++++++++++++++++++ data/input_lj_cu_one_atomtype_20x20x20.dmp | 32009 ++++++++++++++++++ data/input_lj_cu_two_atomtypes_20x20x20.dmp | 32009 ++++++++++++++++++ src/atom.c | 102 + src/eam_utils.c | 4 +- src/includes/atom.h | 1 + src/includes/eam.h | 2 +- src/includes/neighbor.h | 2 +- src/includes/parameter.h | 2 + src/main.c | 20 +- src/neighbor.c | 38 +- src/util.c | 47 +- 14 files changed, 96831 insertions(+), 21 deletions(-) create mode 100644 data/Cu_u3.eam create mode 100644 data/Cu_u6.eam create mode 100644 data/input_eam_cu_one_atomtype_20x20x20.dmp create mode 100644 data/input_lj_cu_one_atomtype_20x20x20.dmp create mode 100644 data/input_lj_cu_two_atomtypes_20x20x20.dmp diff --git a/data/Cu_u3.eam b/data/Cu_u3.eam new file mode 100644 index 0000000..c1169b5 --- /dev/null +++ b/data/Cu_u3.eam @@ -0,0 +1,304 @@ +DATE: 2007-06-11 UNITS: metal CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov CITATION: Foiles et al, Phys Rev B, 33, 7983 (1986) COMMENT: Cu functions (universal 3), SM Foiles et al, PRB, 33, 7983 (1986) + 29 63.550 3.6150 FCC + 500 5.0100200400801306e-04 500 1.0000000000000009e-02 4.9499999999999886e+00 + 0. -3.1561636903424350e-01 -5.2324876182494506e-01 -6.9740831416804383e-01 -8.5202525457518519e-01 + -9.9329216586042435e-01 -1.1246331970890324e+00 -1.2481882647347859e+00 -1.3654054700363645e+00 -1.4773214276236644e+00 + -1.5847099936904741e+00 -1.6865851873526410e+00 -1.7843534091637920e+00 -1.8790616476576076e+00 -1.9710188604521761e+00 + -2.0604838665854572e+00 -2.1476762477372944e+00 -2.2327843595560068e+00 -2.3159713409697673e+00 -2.3973797031286352e+00 + -2.4771348895887826e+00 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-0.816409 0.559053 -1.48201 +31884 2 16.796 31.0725 32.7521 -0.132713 -1.34235 -1.15702 +31888 2 18.4756 31.0725 32.7521 1.32356 0.862522 1.03137 +31963 2 17.6358 31.9123 32.7521 -0.234848 -1.29541 0.570066 +31892 2 20.1552 31.0725 32.7521 1.2875 1.70962 -1.17425 +31967 2 19.3154 31.9123 32.7521 0.342174 0.31949 -1.53206 +31896 2 21.8348 31.0725 32.7521 -0.874918 -1.35717 -0.552059 +31971 2 20.995 31.9123 32.7521 0.326895 0.150493 -1.60762 +31975 2 22.6745 31.9123 32.7521 -1.63831 -0.302035 1.44407 +31900 2 23.5143 31.0725 32.7521 -1.48841 1.42073 -1.45798 +31979 2 24.3541 31.9123 32.7521 -0.19458 -0.762508 -0.728541 +31904 2 25.1939 31.0725 32.7521 -0.359686 -1.33286 -1.20093 +31983 2 26.0337 31.9123 32.7521 -1.13176 -0.461471 -0.936613 +31908 2 26.8735 31.0725 32.7521 1.50577 1.10788 1.38522 +31987 2 27.7133 31.9123 32.7521 -0.479164 -1.45571 0.950972 +31912 2 28.5531 31.0725 32.7521 0.422136 -1.32847 -0.289885 +31916 2 30.2327 31.0725 32.7521 -0.871677 1.08365 -0.124011 +31991 2 29.3929 31.9123 32.7521 -0.5747 -1.47175 -1.55367 +31920 2 31.9123 31.0725 32.7521 1.11343 -0.402548 1.0116 +31995 2 31.0725 31.9123 32.7521 -1.07408 1.31548 1.7292 +31999 2 32.7521 31.9123 32.7521 1.4204 -1.46601 1.27288 +31924 2 0 32.7521 32.7521 0.234338 1.66251 1.19305 +31928 2 1.6796 32.7521 32.7521 -0.940373 1.33892 0.354256 +31932 2 3.35919 32.7521 32.7521 -0.528219 -0.556671 1.22401 +31936 2 5.03879 32.7521 32.7521 -0.918713 1.24027 -0.0019581 +31940 2 6.71838 32.7521 32.7521 0.54374 -0.147693 1.44588 +31944 2 8.39798 32.7521 32.7521 0.685117 0.41925 0.113242 +31948 2 10.0776 32.7521 32.7521 0.386769 0.755125 -0.650674 +31952 2 11.7572 32.7521 32.7521 0.898401 -0.76804 -0.0659214 +31956 2 13.4368 32.7521 32.7521 0.147251 1.46482 0.867422 +31960 2 15.1164 32.7521 32.7521 -1.08006 1.45998 -0.722068 +31964 2 16.796 32.7521 32.7521 -0.981955 -0.466859 -1.32109 +31968 2 18.4756 32.7521 32.7521 1.13164 0.539944 -0.134389 +31972 2 20.1552 32.7521 32.7521 1.01289 -1.21931 -0.17967 +31976 2 21.8348 32.7521 32.7521 -0.290317 -0.688458 -1.16589 +31980 2 23.5143 32.7521 32.7521 0.762464 -0.0836079 -0.0152946 +31984 2 25.1939 32.7521 32.7521 -0.34929 -0.0153697 -1.0281 +31988 2 26.8735 32.7521 32.7521 0.864309 -1.55344 -1.20952 +31992 2 28.5531 32.7521 32.7521 0.739114 -0.644756 1.5977 +31996 2 30.2327 32.7521 32.7521 1.66258 0.949124 0.0107737 +32000 2 31.9123 32.7521 32.7521 0.0708593 0.689832 1.30792 diff --git a/src/atom.c b/src/atom.c index 1ed54e9..5d41cd2 100644 --- a/src/atom.c +++ b/src/atom.c @@ -24,6 +24,7 @@ */ #include #include +#include #include #include @@ -32,6 +33,14 @@ #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; @@ -152,6 +161,99 @@ void createAtom(Atom *atom, Parameter *param) } } +int readAtom(Atom* atom, Parameter* param) +{ + FILE *fp = fopen(param->input_file, "r"); + char line[MAXLINE]; + int natoms = 0; + int read_atoms = 0; + int atom_id = -1; + int ts = -1; + + if(!fp) { + fprintf(stderr, "Could not open input file: %s\n", param->input_file); + exit(-1); + return -1; + } + + while(!feof(fp) && ts < 1 && !read_atoms) { + fgets(line, MAXLINE, fp); + if(strncmp(line, "ITEM: ", 6) == 0) { + char *item = &line[6]; + + if(strncmp(item, "TIMESTEP", 8) == 0) { + fgets(line, MAXLINE, fp); + ts = atoi(line); + } else if(strncmp(item, "NUMBER OF ATOMS", 15) == 0) { + fgets(line, MAXLINE, fp); + natoms = atoi(line); + atom->Natoms = natoms; + atom->Nlocal = natoms; + while(atom->Nlocal >= atom->Nmax) { + growAtom(atom); + } + } else if(strncmp(item, "BOX BOUNDS pp pp pp", 19) == 0) { + fgets(line, MAXLINE, fp); + param->xlo = atof(strtok(line, " ")); + param->xhi = atof(strtok(NULL, " ")); + param->xprd = param->xhi - param->xlo; + + fgets(line, MAXLINE, fp); + param->ylo = atof(strtok(line, " ")); + param->yhi = atof(strtok(NULL, " ")); + param->yprd = param->yhi - param->ylo; + + fgets(line, MAXLINE, fp); + param->zlo = atof(strtok(line, " ")); + param->zhi = atof(strtok(NULL, " ")); + param->zprd = param->zhi - param->zlo; + } else if(strncmp(item, "ATOMS id type x y z vx vy vz", 28) == 0) { + for(int i = 0; i < natoms; i++) { + fgets(line, MAXLINE, fp); + atom_id = atoi(strtok(line, " ")) - 1; + atom->type[atom_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] = atof(strtok(NULL, " ")); + atom->vy[atom_id] = atof(strtok(NULL, " ")); + atom->vz[atom_id] = atof(strtok(NULL, " ")); + atom->ntypes = MAX(atom->type[atom_id], atom->ntypes); + read_atoms++; + } + } else { + fprintf(stderr, "Invalid item: %s\n", item); + exit(-1); + return -1; + } + } else { + fprintf(stderr, "Invalid input from file, expected item reference but got:\n%s\n", line); + exit(-1); + return -1; + } + } + + if(ts < 0 || !natoms || !read_atoms) { + fprintf(stderr, "Input error: atom data was not 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", natoms, param->input_file); + return natoms; +} + void growAtom(Atom *atom) { int nold = atom->Nmax; diff --git a/src/eam_utils.c b/src/eam_utils.c index e28ec2e..aaa5f40 100644 --- a/src/eam_utils.c +++ b/src/eam_utils.c @@ -43,7 +43,7 @@ void initEam(Eam* eam, Parameter* param) { } void coeff(Eam* eam, Parameter* param) { - read_file(&eam->file, param->input_file); + read_eam_file(&eam->file, param->eam_file); param->mass = eam->file.mass; param->cutforce = eam->file.cut; param->cutneigh = param->cutforce + 1.0; @@ -59,7 +59,7 @@ void init_style(Eam* eam, Parameter* param) { array2spline(eam, param); } -void read_file(Funcfl* file, const char* filename) { +void read_eam_file(Funcfl* file, const char* filename) { FILE* fptr; char line[MAXLINE]; diff --git a/src/includes/atom.h b/src/includes/atom.h index 89c01ea..70cef10 100644 --- a/src/includes/atom.h +++ b/src/includes/atom.h @@ -41,6 +41,7 @@ typedef struct { extern void initAtom(Atom*); extern void createAtom(Atom*, Parameter*); +extern int readAtom(Atom*, Parameter*); extern void growAtom(Atom*); #ifdef AOS diff --git a/src/includes/eam.h b/src/includes/eam.h index 79e46c5..03d7ecc 100644 --- a/src/includes/eam.h +++ b/src/includes/eam.h @@ -47,7 +47,7 @@ typedef struct { void initEam(Eam* eam, Parameter* param); void coeff(Eam* eam, Parameter* param); void init_style(Eam* eam, Parameter *param); -void read_file(Funcfl* file, const char* filename); +void read_eam_file(Funcfl* file, const char* filename); void file2array(Eam* eam); void array2spline(Eam* eam, Parameter* param); void interpolate(int n, MD_FLOAT delta, MD_FLOAT* f, MD_FLOAT* spline); diff --git a/src/includes/neighbor.h b/src/includes/neighbor.h index 8ea52f0..949d515 100644 --- a/src/includes/neighbor.h +++ b/src/includes/neighbor.h @@ -34,7 +34,7 @@ typedef struct { } Neighbor; extern void initNeighbor(Neighbor*, Parameter*); -extern void setupNeighbor(); +extern void setupNeighbor(Parameter*); extern void binatoms(Atom*); extern void buildNeighbor(Atom*, Neighbor*); extern void sortAtom(Atom*); diff --git a/src/includes/parameter.h b/src/includes/parameter.h index f23e0e8..b7c6017 100644 --- a/src/includes/parameter.h +++ b/src/includes/parameter.h @@ -51,7 +51,9 @@ typedef struct { MD_FLOAT cutneigh; int nx, ny, nz; MD_FLOAT lattice; + MD_FLOAT xlo, xhi, ylo, yhi, zlo, zhi; MD_FLOAT xprd, yprd, zprd; double proc_freq; + char* eam_file; } Parameter; #endif diff --git a/src/main.c b/src/main.c index 5c20a7f..95385de 100644 --- a/src/main.c +++ b/src/main.c @@ -88,13 +88,17 @@ double setup( S = getTimeStamp(); initAtom(atom); - initNeighbor(neighbor, param); initPbc(atom); initStats(stats); - setupNeighbor(); - createAtom(atom, param); + initNeighbor(neighbor, param); + if(param->input_file == NULL) { + createAtom(atom, param); + } else { + readAtom(atom, param); + } + setupNeighbor(param); setupThermo(param, atom->Natoms); - adjustThermo(param, atom); + if(param->input_file == NULL) { adjustThermo(param, atom); } setupPbc(atom, param); updatePbc(atom, param); buildNeighbor(atom, neighbor); @@ -209,6 +213,11 @@ int main(int argc, char** argv) param.input_file = strdup(argv[++i]); continue; } + if((strcmp(argv[i], "-e") == 0)) + { + param.eam_file = strdup(argv[++i]); + continue; + } if((strcmp(argv[i], "-n") == 0) || (strcmp(argv[i], "--nsteps") == 0)) { param.ntimes = atoi(argv[++i]); @@ -244,7 +253,8 @@ int main(int argc, char** argv) printf("MD Bench: A minimalistic re-implementation of miniMD\n"); printf(HLINE); printf("-f : force field (lj or eam), default lj\n"); - printf("-i : input file for EAM\n"); + printf("-i : input file with atom positions (dump)\n"); + 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("--freq : processor frequency (GHz)\n"); diff --git a/src/neighbor.c b/src/neighbor.c index 4fa3416..6b512a0 100644 --- a/src/neighbor.c +++ b/src/neighbor.c @@ -71,22 +71,46 @@ void initNeighbor(Neighbor *neighbor, Parameter *param) neighbor->neighbors = NULL; } -void setupNeighbor() +void setupNeighbor(Parameter* param) { MD_FLOAT coord; int mbinxhi, mbinyhi, mbinzhi; int nextx, nexty, nextz; + + if(param->input_file != NULL) { + xprd = param->xprd; + yprd = param->yprd; + zprd = param->zprd; + } + + // TODO: update lo and hi for standard case and use them here instead MD_FLOAT xlo = 0.0; MD_FLOAT xhi = xprd; MD_FLOAT ylo = 0.0; MD_FLOAT yhi = yprd; MD_FLOAT zlo = 0.0; MD_FLOAT zhi = zprd; cutneighsq = cutneigh * cutneigh; - binsizex = xprd / nbinx; - binsizey = yprd / nbiny; - binsizez = zprd / nbinz; - bininvx = 1.0 / binsizex; - bininvy = 1.0 / binsizey; - bininvz = 1.0 / binsizez; + + if(param->input_file != NULL) { + binsizex = cutneigh * 0.5; + binsizey = cutneigh * 0.5; + binsizez = cutneigh * 0.5; + nbinx = (int)((param->xhi - param->xlo) / binsizex); + nbiny = (int)((param->yhi - param->ylo) / binsizey); + nbinz = (int)((param->zhi - param->zlo) / binsizez); + if(nbinx == 0) { nbinx = 1; } + if(nbiny == 0) { nbiny = 1; } + if(nbinz == 0) { nbinz = 1; } + bininvx = nbinx / (param->xhi - param->xlo); + bininvy = nbiny / (param->yhi - param->ylo); + bininvz = nbinz / (param->zhi - param->zlo); + } else { + binsizex = xprd / nbinx; + binsizey = yprd / nbiny; + binsizez = zprd / nbinz; + bininvx = 1.0 / binsizex; + bininvy = 1.0 / binsizey; + bininvz = 1.0 / binsizez; + } coord = xlo - cutneigh - SMALL * xprd; mbinxlo = (int) (coord * bininvx); diff --git a/src/util.c b/src/util.c index e12a3c0..1c271a3 100644 --- a/src/util.c +++ b/src/util.c @@ -30,13 +30,50 @@ #define IR 2836 #define MASK 123459876 -double myrandom(int* idum) +double myrandom(int* seed) { - int k= (*idum) / IQ; + int k= (*seed) / IQ; double ans; - *idum = IA * (*idum - k * IQ) - IR * k; - if(*idum < 0) *idum += IM; - ans = AM * (*idum); + *seed = IA * (*seed - k * IQ) - IR * k; + if(*seed < 0) *seed += IM; + ans = AM * (*seed); return ans; } + +void random_reset(int *seed, int ibase, double *coord) +{ + int i; + char *str = (char *) &ibase; + int n = sizeof(int); + unsigned int hash = 0; + + for (i = 0; i < n; i++) { + hash += str[i]; + hash += (hash << 10); + hash ^= (hash >> 6); + } + + str = (char *) coord; + n = 3 * sizeof(double); + for (i = 0; i < n; i++) { + hash += str[i]; + hash += (hash << 10); + hash ^= (hash >> 6); + } + + hash += (hash << 3); + hash ^= (hash >> 11); + hash += (hash << 15); + + // keep 31 bits of unsigned int as new seed + // do not allow seed = 0, since will cause hang in gaussian() + + *seed = hash & 0x7ffffff; + if (!(*seed)) *seed = 1; + + // warm up the RNG + + for (i = 0; i < 5; i++) myrandom(seed); + //save = 0; +}