#include <sys/stat.h>
#include <fcntl.h>
#include <unistd.h>
+#include <sys/time.h>
+#include <time.h>
#include <math.h>
#include "moldyn.h"
char dir[128];
double ds;
double energy_scale;
+ struct timeval t1,t2;
//double tp;
sched=&(moldyn->schedule);
/* energy scaling factor */
energy_scale=moldyn->count*EV;
+ /* get current time */
+ gettimeofday(&t1,NULL);
+
/* calculate initial forces */
potential_force_calc(moldyn);
#ifdef DEBUG
/* display progress */
if(!(i%10)) {
- printf("\rsched:%d, steps:%d, T:%3.1f/%3.1f P:%4.1f/%4.1f V:%6.1f",
+ /* get current time */
+ gettimeofday(&t2,NULL);
+
+ printf("\rsched:%d, steps:%d, T:%3.1f/%3.1f P:%4.1f/%4.1f V:%6.1f (%d)",
sched->count,i,
moldyn->t,moldyn->t_avg,
moldyn->p_avg/BAR,moldyn->gp_avg/BAR,
- moldyn->volume);
+ moldyn->volume,
+ (int)(t2.tv_sec-t1.tv_sec));
fflush(stdout);
+
+ /* copy over time */
+ t1=t2;
}
/* increase absolute time */