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;
 
+       /* 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);
@@ -106,11 +112,15 @@ int main(int argc,char **argv) {
 
        /* 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");
-       thermal_init(&md);
+       thermal_init(&md,TRUE);
 
        /* create the simulation schedule */
        printf("[sic] adding schedule\n");