testing

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 47ba596..649d1e9 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -14,9 +14,6 @@
 
 #include "posic.h"
 
-#define TRUE 1
-#define FALSE 0
-
 int main(int argc,char **argv) {
 
        /* main moldyn structure */
@@ -30,24 +27,30 @@ int main(int argc,char **argv) {
        /* misc variables, mainly to initialize stuff */
        t_3dvec r,v;
 
+       /* temperature */
+       double t;
+
        /* initialize moldyn */
+       printf("[sic] moldyn init\n");
        moldyn_init(&md,argc,argv);
 
        /* choose integration algorithm */
+       printf("[sic] setting integration algorithm\n");
        set_int_alg(&md,MOLDYN_INTEGRATE_VERLET);
 
        /* choose potential */
-       //set_potential(&md,MOLDYN_1BP,tersoff_mult_1bp,&tp);
-       //set_potential(&md,MOLDYN_2BP,tersoff_mult_2bp,&tp);
-       //set_potential(&md,MOLDYN_3BP,tersoff_mult_3bp,&tp);
-       set_potential(&md,MOLDYN_2BP,lennard_jones,&lj);
+       printf("[sic] selecting potential\n");
+       //set_potential1b(&md,tersoff_mult_1bp,&tp);
+       //set_potential2b(&md,tersoff_mult_2bp,&tp);
+       //set_potential3b(&md,tersoff_mult_3bp,&tp);
+       set_potential2b(&md,lennard_jones,&lj);
 
        /*
         * potential parameters
         */
 
        /* lennard jones */
-       lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI*LJ_SIGMA;
+       lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI*LJ_SIGMA_SI;
        lj.sigma6*=lj.sigma6;
        lj.sigma12=lj.sigma6*lj.sigma6;
        lj.epsilon4=4.0*LJ_EPSILON_SI;
@@ -57,31 +60,44 @@ int main(int argc,char **argv) {
        ho.spring_constant=1;
 
        /* cutoff radius */
-       set_cutoff(&md,LC_SI);
+       printf("[sic] setting cutoff radius\n");
+       set_cutoff(&md,5*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 periodic boundary conditions in all directions */
+       printf("[sic] setting periodic boundary conditions\n");
        set_pbc(&md,TRUE,TRUE,TRUE);
 
        /* create the lattice / place atoms */
-       memset(&v,0,sizeof(t_3dvec));
-       r.y=0;
-       r.z=0;
-       r.x=0.23*sqrt(3.0)*LC_SI/2.0;
-       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);
+       printf("[sic] creating atoms\n");
+       //memset(&v,0,sizeof(t_3dvec));
+       //r.y=0;
+       //r.z=0;
+       //r.x=0.23*sqrt(3.0)*LC_SI/2.0;
+       //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);
 
        /* set temperature */
+       printf("[sic] setting temperature\n");
        set_temperature(&md,0.0);
        
        /* initial thermal fluctuations of particles */
+       printf("[sic] thermal init\n");
        thermal_init(&md);
 
        /* create the simulation schedule */
-       moldyn_add_schedule(&md,10000,1.0e-15);
+       printf("[sic] adding schedule\n");
+       moldyn_add_schedule(&md,100,1.0e-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);
 
        /*
         * let's do the actual md algorithm now
@@ -89,12 +105,12 @@ int main(int argc,char **argv) {
         * integration of newtons equations
         */
 
+       printf("[sic] integration start, go get a coffee ...\n");
        moldyn_integrate(&md);
 
        /* close */
 
-       link_cell_shutdown(&md);
-
+       printf("[sic] shutdown\n");
        moldyn_shutdown(&md);
        
        return 0;