vel scaling fixed/changed

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 649d1e9..7c40a7e 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -61,11 +61,11 @@ int main(int argc,char **argv) {
 
        /* cutoff radius */
        printf("[sic] setting cutoff radius\n");
-       set_cutoff(&md,5*LC_SI);
+       set_cutoff(&md,1*LC_SI);
 
        /* set (initial) dimensions of simulation volume */
        printf("[sic] setting dimensions\n");
-       set_dim(&md,10*LC_SI,10*LC_SI,10*LC_SI,TRUE);
+       set_dim(&md,4*LC_SI,4*LC_SI,4*LC_SI,TRUE);
 
        /* set periodic boundary conditions in all directions */
        printf("[sic] setting periodic boundary conditions\n");
@@ -80,11 +80,14 @@ int main(int argc,char **argv) {
        //add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
        //r.x=-r.x;
        //add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
-       create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,ATOM_ATTR_2BP,0,10,10,10);
+       create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,ATOM_ATTR_2BP,0,4,4,4);
+
+       /* setting a nearest neighbour distance for the moldyn checks */
+       set_nn_dist(&md,sqrt(3.0)*LC_SI/4.0); /* diamond ! */
 
        /* set temperature */
        printf("[sic] setting temperature\n");
-       set_temperature(&md,0.0);
+       set_temperature(&md,273.0);
        
        /* initial thermal fluctuations of particles */
        printf("[sic] thermal init\n");
@@ -92,12 +95,12 @@ 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,10000,1.0e-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",100);
+       moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",100);
 
        /*
         * let's do the actual md algorithm now