X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=a78f3a0a9396318d91ddf5d3662eaeb2215e7ea9;hb=0b96eb313c9bfec6272b1f8de0d99c4ce26d1686;hp=682d89ee6fcd46d96b1cb341b6c4b8d708a61a85;hpb=ea612b88a0588b8f46fafaebf3b37fb46c83c0cf;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 682d89e..a78f3a0 100644
--- a/sic.c
+++ b/sic.c
@@ -14,9 +14,10 @@
 #include "potentials/harmonic_oscillator.h"
 #include "potentials/lennard_jones.h"
 #include "potentials/tersoff.h"
+//#include "potentials/tersoff_orig.h"
 
-#define INJECT		20
-#define NR_ATOMS	20	
+#define INJECT		1
+#define NR_ATOMS	4
 
 int hook(void *moldyn,void *hook_params) {
 
@@ -97,8 +98,13 @@ int main(int argc,char **argv) {
 	/* choose potential */
 	set_potential1b(&md,tersoff_mult_1bp);
 	set_potential2b(&md,tersoff_mult_2bp);
-	set_potential2b_post(&md,tersoff_mult_post_2bp);
-	set_potential3b(&md,tersoff_mult_3bp);
+	//set_potential3b_j1(&md,tersoff_mult_2bp);
+	//set_potential3b_k1(&md,tersoff_mult_3bp);
+	//set_potential3b_j3(&md,tersoff_mult_post_2bp);
+	set_potential3b_j1(&md,tersoff_mult_3bp_j1);
+	set_potential3b_k1(&md,tersoff_mult_3bp_k1);
+	set_potential3b_j2(&md,tersoff_mult_3bp_j2);
+	set_potential3b_k2(&md,tersoff_mult_3bp_k2);
 	//set_potential2b(&md,lennard_jones);
 	//set_potential2b(&md,harmonic_oscillator);
 	set_potential_params(&md,&tp);
@@ -198,7 +204,7 @@ int main(int argc,char **argv) {
 
 	/* set temperature & pressure */
 	set_temperature(&md,atof(argv[2])+273.0);
-	set_pressure(&md,ATM);
+	set_pressure(&md,BAR);
 
 	/* set p/t scaling */
 	//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,
@@ -211,14 +217,14 @@ int main(int argc,char **argv) {
 
 	/* create the simulation schedule */
 	/* initial configuration */
-	moldyn_add_schedule(&md,500,1.0);
+	moldyn_add_schedule(&md,10000,1.0);
 	/* adding atoms */
-	for(inject=0;inject<INJECT;inject++) {
-		/* injecting atom and run with enabled t scaling */
-		moldyn_add_schedule(&md,400,1.0);
-		/* continue running with disabled t scaling */
-		moldyn_add_schedule(&md,100,1.0);
-	}
+	//for(inject=0;inject<INJECT;inject++) {
+	//	/* injecting atom and run with enabled t scaling */
+	//	moldyn_add_schedule(&md,900,1.0);
+	//	/* continue running with disabled t scaling */
+	//	moldyn_add_schedule(&md,1100,1.0);
+	//}
 
 	/* schedule hook function */
 	moldyn_set_schedule_hook(&md,&hook,NULL);
@@ -226,9 +232,9 @@ int main(int argc,char **argv) {
 	/* activate logging */
 	moldyn_set_log_dir(&md,argv[1]);
 	moldyn_set_report(&md,"Frank Zirkelbach","Test 1");
-	moldyn_set_log(&md,LOG_TOTAL_ENERGY,10);
-	moldyn_set_log(&md,LOG_TEMPERATURE,10);
-	moldyn_set_log(&md,LOG_PRESSURE,10);
+	moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
+	moldyn_set_log(&md,LOG_TEMPERATURE,1);
+	moldyn_set_log(&md,LOG_PRESSURE,1);
 	moldyn_set_log(&md,VISUAL_STEP,100);
 	moldyn_set_log(&md,SAVE_STEP,100);
 	moldyn_set_log(&md,CREATE_REPORT,0);