#include "posic.h"
int main(int argc,char **argv) {
+
+ /* check argv */
+ if(argc!=2) {
+ printf("[sic] error: arg1 (vis/log/save location) ");
+ printf("must be given!\n");
+ return -1;
+ }
+
/* main moldyn structure */
t_moldyn md;
double tau;
/* testing location & velocity vector */
- t_3dvec r,v;
+ //t_3dvec r,v;
/* values */
tau=1.0e-15; /* delta t = 1 fs */
/* set temperature */
printf("[sic] setting temperature\n");
- set_temperature(&md,273.0+1410.0);
- //set_temperature(&md,273.0+450.0);
+ //set_temperature(&md,273.0+1410.0);
+ set_temperature(&md,273.0+450.0);
//set_temperature(&md,273.0);
//set_temperature(&md,1.0);
//set_temperature(&md,0.0);
/* create the simulation schedule */
printf("[sic] adding schedule\n");
- moldyn_add_schedule(&md,100001,1.0);
+ moldyn_add_schedule(&md,30001,1.0);
/* activate logging */
printf("[sic] activate logging\n");
- moldyn_set_log_dir(&md,"saves/si_melting_point");
+ moldyn_set_log_dir(&md,argv[1]);
moldyn_set_log(&md,LOG_TOTAL_ENERGY,200);
moldyn_set_log(&md,VISUAL_STEP,200);