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[ADD] --suf [name] as parameter #19

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[ADD] --suf [name] as parameter #19

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40b990f
[ADD] --suf [name] to create multiple setup files for running MD-Benc…
9VZZH7 Jan 27, 2025
40d28a0
[ADD] --suf [name]
9VZZH7 Jan 27, 2025
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6 changes: 3 additions & 3 deletions src/clusterpair/atom.c
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Original file line number Diff line number Diff line change
Expand Up @@ -25,7 +25,7 @@ inline int get_ncj_from_nci(int nci)
#endif
}

int write_atoms_to_file(Atom* atom)
int write_atoms_to_file(Atom* atom, char* name)
{
// file system variable
char *file_system = getenv("FASTTMP");
Expand All @@ -37,7 +37,7 @@ int write_atoms_to_file(Atom* atom)
}

char file_path[256];
snprintf(file_path, sizeof(file_path), "%s/tmp_atoms.txt", file_system);
snprintf(file_path, sizeof(file_path), "%s/%s", file_system, name);

FILE *fp = fopen(file_path, "wb");
if (fp == NULL) {
Expand Down Expand Up @@ -218,7 +218,7 @@ if(me == 0 && param->setup) {
oz++;
}
}
write_atoms_to_file(atom);
write_atoms_to_file(atom, param->atom_file_name);
}
}

Expand Down
5 changes: 5 additions & 0 deletions src/clusterpair/main.c
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Original file line number Diff line number Diff line change
Expand Up @@ -254,6 +254,11 @@ int main(int argc, char** argv)
continue;
}

if ((strcmp(argv[i], "--suf") == 0)) {
param.atom_file_name = strdup(argv[++i]);
continue;
}

if ((strcmp(argv[i], "-h") == 0) || (strcmp(argv[i], "--help") == 0)) {
printf("MD Bench: A minimalistic re-implementation of miniMD\n");
printf(HLINE);
Expand Down
8 changes: 4 additions & 4 deletions src/common/grid.c
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Original file line number Diff line number Diff line change
Expand Up @@ -469,7 +469,7 @@ void initGrid(Grid* grid, int nprocs)
grid->Timer = 0.;
}

int read_atoms_from_file(Atom* atom){
int read_atoms_from_file(Atom* atom, char* file){

// file system variable
char *file_system = getenv("FASTTMP");
Expand All @@ -481,7 +481,7 @@ int read_atoms_from_file(Atom* atom){
}

char file_path[256];
snprintf(file_path, sizeof(file_path), "%s/tmp_atoms.txt", file_system);
snprintf(file_path, sizeof(file_path), "%s/%s", file_system, file);

FILE *fp = fopen(file_path, "r");
if (fp == NULL) {
Expand Down Expand Up @@ -559,7 +559,7 @@ void setupGrid(Grid* grid, Atom* atom, Parameter* param)
}

MPI_Barrier(world);
read_atoms_from_file(atom);
read_atoms_from_file(atom, param->atom_file_name);


//printGrid(grid);
Expand Down Expand Up @@ -602,4 +602,4 @@ void printGrid(Grid* grid)
}
MPI_Barrier(world);
}
#endif
#endif
2 changes: 2 additions & 0 deletions src/common/parameter.c
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Original file line number Diff line number Diff line change
Expand Up @@ -20,6 +20,7 @@ void initParameter(Parameter* param)
param->xtc_file = NULL;
param->eam_file = NULL;
param->write_atom_file = NULL;
param->atom_file_name = strdup("atoms_tmp.txt");
param->force_field = FF_LJ;
param->epsilon = 1.0;
param->sigma = 1.0;
Expand Down Expand Up @@ -91,6 +92,7 @@ void readParameter(Parameter* param, const char* filename)
if (tok != NULL && val != NULL) {
PARSE_PARAM(force_field, str2ff);
PARSE_STRING(input_file);
PARSE_STRING(atom_file_name);
PARSE_STRING(eam_file);
PARSE_STRING(vtk_file);
PARSE_STRING(xtc_file);
Expand Down
1 change: 1 addition & 0 deletions src/common/parameter.h
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Expand Up @@ -35,6 +35,7 @@ typedef struct {
char* vtk_file;
char* xtc_file;
char* write_atom_file;
char* atom_file_name;
MD_FLOAT epsilon;
MD_FLOAT sigma;
MD_FLOAT sigma6;
Expand Down
6 changes: 3 additions & 3 deletions src/verletlist/atom.c
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Original file line number Diff line number Diff line change
Expand Up @@ -24,7 +24,7 @@
#define MAX(a, b) ((a) > (b) ? (a) : (b))
#endif

int write_atoms_to_file(Atom* atom)
int write_atoms_to_file(Atom* atom, char* name)
{
// file system variable
char *file_system = getenv("FASTTMP");
Expand All @@ -36,7 +36,7 @@ int write_atoms_to_file(Atom* atom)
}

char file_path[256];
snprintf(file_path, sizeof(file_path), "%s/tmp_atoms.txt", file_system);
snprintf(file_path, sizeof(file_path), "%s/%s", file_system, name);

FILE *fp = fopen(file_path, "wb");
if (fp == NULL) {
Expand Down Expand Up @@ -222,7 +222,7 @@ if(me == 0 && param->setup) {
oz++;
}
}
write_atoms_to_file(atom);
write_atoms_to_file(atom, param->atom_file_name);
}
}

Expand Down
6 changes: 6 additions & 0 deletions src/verletlist/main.c
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Original file line number Diff line number Diff line change
Expand Up @@ -262,6 +262,12 @@ int main(int argc, char** argv)
param.setup = atoi(argv[++i]);
continue;
}

if ((strcmp(argv[i], "--suf") == 0)) {
param.atom_file_name = strdup(argv[++i]);
continue;
}

if ((strcmp(argv[i], "-h") == 0) || (strcmp(argv[i], "--help") == 0)) {
if (comm.myproc == 0) {
printf("MD Bench: A performance-oriented prototyping harness for MD "
Expand Down