#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;
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");
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");
/* 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