0,5,5,5);
/* 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");
/* create the simulation schedule */
printf("[sic] adding schedule\n");
- moldyn_add_schedule(&md,10000,1.0e-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",100);
- moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",100);
+ 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