safety checkin

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 8c0e648..bc10e31 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -107,20 +107,24 @@ int main(int argc,char **argv) {
        set_pbc(&md,TRUE,TRUE,TRUE);
 
        /* create the lattice / place atoms */
-       //printf("[sic] creating atoms\n");
-       //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);
+       printf("[sic] creating atoms\n");
+       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);
 
        /* testing configuration */
-       r.x=-0.55*0.25*sqrt(3.0)*LC_SI; v.x=0;
-       r.y=0;                  v.y=0;
-       r.z=0;                  v.z=0;
-       add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
-       r.x=+0.55*0.25*sqrt(3.0)*LC_SI; v.x=0;
-       r.y=0;                  v.y=0;
-       r.z=0;                  v.z=0;
-       add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
+       //r.x=2.45/2;   v.x=0;
+       //r.y=0;                v.y=0;
+       //r.z=0;                v.z=0;
+       //add_atom(&md,SI,M_SI,0,
+       //           ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+       //           &r,&v);
+       //r.x=-2.45/2;  v.x=0;
+       //r.y=0;                v.y=0;
+       //r.z=0;                v.z=0;
+       //add_atom(&md,SI,M_SI,0,
+       //           ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+       //           &r,&v);
 
        /* setting a nearest neighbour distance for the moldyn checks */
        set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
@@ -128,11 +132,12 @@ int main(int argc,char **argv) {
        /* set temperature */
        printf("[sic] setting temperature\n");
        //set_temperature(&md,273.0+450.0);
-       set_temperature(&md,0.0);
+       set_temperature(&md,1.0);
+       //set_temperature(&md,273.0);
 
        /* set p/t scaling */
        printf("[sic] set p/t scaling\n");
-       set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100*tau);
+       set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
        
        /* initial thermal fluctuations of particles (in equilibrium) */
        printf("[sic] thermal init\n");
@@ -140,12 +145,13 @@ int main(int argc,char **argv) {
 
        /* create the simulation schedule */
        printf("[sic] adding schedule\n");
-       moldyn_add_schedule(&md,100,1.0);
+       moldyn_add_schedule(&md,1000,1.0);
 
        /* activate logging */
        printf("[sic] activate logging\n");
-       moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",1);
-       moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",1);
+       moldyn_set_log_dir(&md,"saves/test");
+       moldyn_set_log(&md,LOG_TOTAL_ENERGY,10);
+       moldyn_set_log(&md,VISUAL_STEP,10);
 
        /*
         * let's do the actual md algorithm now