moebiusband/MD-Bench
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Add extended parameter option --param

Browse Source 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti 2023-11-21 15:27:11 +01:00
parent 2f13291817
commit da3b1dd53f
1 changed files with 12 additions and 11 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
lammps/main.c
View File

@ -152,7 +152,7 @@ int main(int argc, char** argv) {
initParameter(&param); initParameter(&param);
for(int i = 0; i < argc; i++) { for(int i = 0; i < argc; i++) {
if((strcmp(argv[i], "-p") == 0)) { if((strcmp(argv[i], "-p") == 0) || strcmp(argv[i], "--params") == 0) {
readParameter(&param, argv[++i]); readParameter(&param, argv[++i]);
continue; continue;
} }
@ -210,12 +210,13 @@ int main(int argc, char** argv) {
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("MD Bench: A minimalistic re-implementation of miniMD\n");
printf(HLINE); printf(HLINE);
printf("-p <string>: file to read parameters from (can be specified more than once)\n"); printf("-p / --params <string>: file to read parameters from (can be specified more than once)\n");
printf("-f <string>: force field (lj, eam or dem), default lj\n"); printf("-f <string>: force field (lj, eam or dem), default lj\n");
printf("-i <string>: input file with atom positions (dump)\n"); printf("-i <string>: input file with atom positions (dump)\n");
printf("-e <string>: input file for EAM\n"); printf("-e <string>: input file for EAM\n");
printf("-n / --nsteps <int>: set number of timesteps for simulation\n"); printf("-n / --nsteps <int>: set number of timesteps for simulation\n");
printf("-nx/-ny/-nz <int>: set linear dimension of systembox in x/y/z direction\n"); printf("-nx/-ny/-nz <int>: set linear dimension of systembox in x/y/z direction\n");
printf("-half <int>: use half (1) or full (0) neighbor lists\n");
printf("-r / --radius <real>: set cutoff radius\n"); printf("-r / --radius <real>: set cutoff radius\n");
printf("-s / --skin <real>: set skin (verlet buffer)\n"); printf("-s / --skin <real>: set skin (verlet buffer)\n");
printf("--freq <real>: processor frequency (GHz)\n"); printf("--freq <real>: processor frequency (GHz)\n");