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ready for tersoff 3bp debugging
[physik/posic.git]
/
sic.c
diff --git
a/sic.c
b/sic.c
index
fa1cb66
..
b10c681
100644
(file)
--- a/
sic.c
+++ b/
sic.c
@@
-23,6
+23,12
@@
int main(int argc,char **argv) {
t_ho_params ho;
t_tersoff_mult_params tp;
t_ho_params ho;
t_tersoff_mult_params tp;
+ /* misc parameters */
+ double tau;
+
+ /* values */
+ tau=1.0e-15; /* delta t = 1 fs */
+
/* initialize moldyn */
printf("[sic] moldyn init\n");
moldyn_init(&md,argc,argv);
/* initialize moldyn */
printf("[sic] moldyn init\n");
moldyn_init(&md,argc,argv);
@@
-106,11
+112,15
@@
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);
+ set_temperature(&md,0.0);
+
+ /* set p/t scaling */
+ printf("[sic] set p/t scaling\n");
+ set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100*tau);
- /* initial thermal fluctuations of particles */
+ /* initial thermal fluctuations of particles
(in equilibrium)
*/
printf("[sic] thermal init\n");
printf("[sic] thermal init\n");
- thermal_init(&md);
+ thermal_init(&md
,TRUE
);
/* create the simulation schedule */
printf("[sic] adding schedule\n");
/* create the simulation schedule */
printf("[sic] adding schedule\n");