pot hopefully ok, doing timestep tests for 450C now ...

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 45e671f..35931e0 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -12,6 +12,13 @@
 #include "posic.h"
 
 int main(int argc,char **argv) {
+
+       /* check argv */
+       if(argc!=3) {
+               printf("[sic] usage: %s <logdir> <temperatur>\n",argv[0]);
+               return -1;
+       }
+
        /* main moldyn structure */
        t_moldyn md;
 
@@ -111,29 +118,30 @@ int main(int argc,char **argv) {
        moldyn_bc_check(&md);
 
        /* testing configuration */
-       //r.x=2.45/2;   v.x=0;
+       //r.x=2.95/2;   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,
+       //           ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP,//|ATOM_ATTR_HB,
        //           &r,&v);
-       //r.x=-2.45/2;  v.x=0;
+       //r.x=-2.95/2;  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,
+       //           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 ! */
 
        /* set temperature */
-       printf("[sic] setting temperature\n");
-       set_temperature(&md,273.0+1410.0);
+       printf("[sic] setting temperature -> %f\n",273+atof(argv[2]));
+       //set_temperature(&md,273.0+1410.0);
        //set_temperature(&md,273.0+450.0);
        //set_temperature(&md,273.0);
        //set_temperature(&md,1.0);
        //set_temperature(&md,0.0);
+       set_temperature(&md,atof(argv[2])+273.0);
 
        /* set pressure */
        printf("[sic] setting pressure\n");
@@ -143,6 +151,7 @@ int main(int argc,char **argv) {
        printf("[sic] set p/t scaling\n");
        //set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
        //                 T_SCALE_BERENDSEN,100.0);
+       set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
        
        /* initial thermal fluctuations of particles (in equilibrium) */
        printf("[sic] thermal init\n");
@@ -150,13 +159,17 @@ int main(int argc,char **argv) {
 
        /* create the simulation schedule */
        printf("[sic] adding schedule\n");
-       moldyn_add_schedule(&md,100001,1.0);
+       moldyn_add_schedule(&md,20000,.1);
+       moldyn_add_schedule(&md,10000,.2);
+       moldyn_add_schedule(&md,6667,.3);
+       moldyn_add_schedule(&md,5000,.4);
+       moldyn_add_schedule(&md,4001,.5);
 
        /* activate logging */
        printf("[sic] activate logging\n");
-       moldyn_set_log_dir(&md,"saves/si_melting_point");
-       moldyn_set_log(&md,LOG_TOTAL_ENERGY,200);
-       moldyn_set_log(&md,VISUAL_STEP,200);
+       moldyn_set_log_dir(&md,argv[1]);
+       moldyn_set_log(&md,LOG_TOTAL_ENERGY,100);
+       moldyn_set_log(&md,VISUAL_STEP,100);
 
        /*
         * let's do the actual md algorithm now