#include "posic.h"
int main(int argc,char **argv) {
-printf("%d\n",sizeof(t_atom));
/* main moldyn structure */
t_moldyn md;
/* cutoff radius */
printf("[sic] setting cutoff radius\n");
set_cutoff(&md,TM_S_SI);
- //set_cutoff(&md,1.0*LC_SI);
/* set (initial) dimensions of simulation volume */
printf("[sic] setting dimensions\n");
/* 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_2BP,
+ ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ //ATOM_ATTR_2BP|ATOM_ATTR_HB,
0,4,4,4);
/* setting a nearest neighbour distance for the moldyn checks */
/* set temperature */
printf("[sic] setting temperature\n");
- set_temperature(&md,10.0);
+ set_temperature(&md,273.0);
/* initial thermal fluctuations of particles */
printf("[sic] thermal init\n");
/* create the simulation schedule */
printf("[sic] adding schedule\n");
- moldyn_add_schedule(&md,1000,1.0e-15);
+ 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",10);
- moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",10);
+ 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