safety checkin

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 26bb8c8..1e29a85 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 */
 
@@ -93,6 +96,7 @@ 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");
@@ -103,24 +107,32 @@ 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,
-                      //ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP,
-                      //ATOM_ATTR_2BP|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=2.7/2;      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=-2.7/2;     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,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_temperature(&md,273.0+450.0);
+       set_temperature(&md,0.0);
 
        /* 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");
@@ -128,12 +140,13 @@ int main(int argc,char **argv) {
 
        /* create the simulation schedule */
        printf("[sic] adding schedule\n");
-       moldyn_add_schedule(&md,10000,1.0e-15);
+       moldyn_add_schedule(&md,1000,1.0);
 
        /* activate logging */
        printf("[sic] activate logging\n");
-       moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",100);
-       moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",100);
+       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