security checkin

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index b10c681..cbb81a3 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -26,6 +26,9 @@ int main(int argc,char **argv) {
        /* misc parameters */
        double tau;
 
+       /* testing location & velocity vector */
+       t_3dvec r,v;
+
        /* values */
        tau=1.0e-15;    /* delta t = 1 fs */
 
@@ -41,6 +44,7 @@ int main(int argc,char **argv) {
        printf("[sic] selecting potential\n");
        set_potential1b(&md,tersoff_mult_1bp,&tp);
        set_potential2b(&md,tersoff_mult_2bp,&tp);
+       set_potential2b_post(&md,tersoff_mult_post_2bp,&tp);
        set_potential3b(&md,tersoff_mult_3bp,&tp);
        //set_potential2b(&md,lennard_jones,&lj);
 
@@ -83,6 +87,7 @@ int main(int argc,char **argv) {
        tp.n[1]=TM_N_C;
        tp.c[1]=TM_C_C;
        tp.d[1]=TM_D_C;
+       tp.h[1]=TM_H_C;
 
        tp.chi=TM_CHI_SIC;
 
@@ -91,10 +96,11 @@ int main(int argc,char **argv) {
        /* cutoff radius */
        printf("[sic] setting cutoff radius\n");
        set_cutoff(&md,TM_S_SI);
+       //set_cutoff(&md,2*LC_SI);
 
        /* set (initial) dimensions of simulation volume */
        printf("[sic] setting dimensions\n");
-       set_dim(&md,4*LC_SI,4*LC_SI,4*LC_SI,TRUE);
+       set_dim(&md,5*LC_SI,5*LC_SI,5*LC_SI,TRUE);
 
        /* set periodic boundary conditions in all directions */
        printf("[sic] setting periodic boundary conditions\n");
@@ -102,16 +108,27 @@ int main(int argc,char **argv) {
 
        /* 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,
-                      //ATOM_ATTR_2BP|ATOM_ATTR_HB,
-                      0,4,4,4);
+       //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,
+          //            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);
 
        /* setting a nearest neighbour distance for the moldyn checks */
-       set_nn_dist(&md,sqrt(3.0)*LC_SI/4.0); /* diamond ! */
+       set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
 
        /* set temperature */
        printf("[sic] setting temperature\n");
+       //set_temperature(&md,273.0+450.0);
        set_temperature(&md,0.0);
 
        /* set p/t scaling */
@@ -124,12 +141,12 @@ int main(int argc,char **argv) {
 
        /* create the simulation schedule */
        printf("[sic] adding schedule\n");
-       moldyn_add_schedule(&md,100,1.0e-15);
+       moldyn_add_schedule(&md,1000,1.0e-15);
 
        /* 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(&md,LOG_TOTAL_ENERGY,"saves/test-energy",10);
+       moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",10);
 
        /*
         * let's do the actual md algorithm now