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safety ci
[physik/posic.git]
/
sic.c
diff --git
a/sic.c
b/sic.c
index
45e671f
..
7ab3dc9
100644
(file)
--- a/
sic.c
+++ b/
sic.c
@@
-12,6
+12,14
@@
#include "posic.h"
int main(int argc,char **argv) {
#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;
/* main moldyn structure */
t_moldyn md;
@@
-24,7
+32,7
@@
int main(int argc,char **argv) {
double tau;
/* testing location & velocity vector */
double tau;
/* testing location & velocity vector */
- t_3dvec r,v;
+
//
t_3dvec r,v;
/* values */
tau=1.0e-15; /* delta t = 1 fs */
/* values */
tau=1.0e-15; /* delta t = 1 fs */
@@
-129,8
+137,8
@@
int main(int argc,char **argv) {
/* set temperature */
printf("[sic] setting temperature\n");
/* 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);
//set_temperature(&md,273.0);
//set_temperature(&md,1.0);
//set_temperature(&md,0.0);
@@
-150,11
+158,11
@@
int main(int argc,char **argv) {
/* create the simulation schedule */
printf("[sic] adding schedule\n");
/* create the simulation schedule */
printf("[sic] adding schedule\n");
- moldyn_add_schedule(&md,
10
0001,1.0);
+ moldyn_add_schedule(&md,
3
0001,1.0);
/* activate logging */
printf("[sic] activate logging\n");
/* 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);
moldyn_set_log(&md,LOG_TOTAL_ENERGY,200);
moldyn_set_log(&md,VISUAL_STEP,200);