basic p control added, virial still needed!

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index bc10e31..516ee01 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -111,6 +111,7 @@ int main(int argc,char **argv) {
        create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
                       ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
                       0,5,5,5);
+       moldyn_bc_check(&md);
 
        /* testing configuration */
        //r.x=2.45/2;   v.x=0;
@@ -131,13 +132,20 @@ int main(int argc,char **argv) {
 
        /* set temperature */
        printf("[sic] setting temperature\n");
+       set_temperature(&md,273.0+1410.0);
        //set_temperature(&md,273.0+450.0);
-       set_temperature(&md,1.0);
        //set_temperature(&md,273.0);
+       //set_temperature(&md,1.0);
+       //set_temperature(&md,0.0);
+
+       /* set pressure */
+       printf("[sic] setting pressure\n");
+       set_pressure(&md,ATM);
 
        /* set p/t scaling */
        printf("[sic] set p/t scaling\n");
-       set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
+       //set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
+       //                 T_SCALE_BERENDSEN,100.0);
        
        /* initial thermal fluctuations of particles (in equilibrium) */
        printf("[sic] thermal init\n");
@@ -145,13 +153,13 @@ int main(int argc,char **argv) {
 
        /* create the simulation schedule */
        printf("[sic] adding schedule\n");
-       moldyn_add_schedule(&md,1000,1.0);
+       moldyn_add_schedule(&md,100001,1.0);
 
        /* activate logging */
        printf("[sic] activate logging\n");
        moldyn_set_log_dir(&md,"saves/test");
-       moldyn_set_log(&md,LOG_TOTAL_ENERGY,10);
-       moldyn_set_log(&md,VISUAL_STEP,10);
+       moldyn_set_log(&md,LOG_TOTAL_ENERGY,200);
+       moldyn_set_log(&md,VISUAL_STEP,200);
 
        /*
         * let's do the actual md algorithm now