create_lattice fixes, still virial probs ...

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 2a2c7bc..f97ffe8 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -121,8 +121,8 @@ int main(int argc,char **argv) {
        set_pbc(&md,TRUE,TRUE,TRUE);
 
        /* create the lattice / place atoms */
-       create_lattice(&md,CUBIC,LC_SI,SI,M_SI,
-       //create_lattice(&md,FCC,LC_SI,SI,M_SI,
+       //create_lattice(&md,CUBIC,LC_SI,SI,M_SI,
+       create_lattice(&md,FCC,LC_SI,SI,M_SI,
        //create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
        //               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
                       ATOM_ATTR_2BP|ATOM_ATTR_HB,
@@ -151,8 +151,8 @@ int main(int argc,char **argv) {
        set_pressure(&md,ATM);
 
        /* set p/t scaling */
-       set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,
-                        T_SCALE_BERENDSEN,100.0);
+       //set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,
+       //                 T_SCALE_BERENDSEN,100.0);
        //set_pt_scale(&md,0,0,T_SCALE_DIRECT,1.0);
        //set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,0,0);
        
@@ -160,7 +160,7 @@ int main(int argc,char **argv) {
        thermal_init(&md,TRUE);
 
        /* create the simulation schedule */
-       moldyn_add_schedule(&md,100001,1.0);
+       moldyn_add_schedule(&md,101,1.0);
        //moldyn_add_schedule(&md,501,1.0);
        //moldyn_add_schedule(&md,501,1.0);
 
@@ -171,7 +171,7 @@ int main(int argc,char **argv) {
        moldyn_set_log_dir(&md,argv[1]);
        moldyn_set_report(&md,"Frank Zirkelbach","Test 1");
        moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
-       moldyn_set_log(&md,VISUAL_STEP,1000);
+       moldyn_set_log(&md,VISUAL_STEP,1);
        moldyn_set_log(&md,CREATE_REPORT,0);
 
        /*