From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Mon, 18 Aug 2008 10:16:20 +0000 (+0200)
Subject: fixed virial calc!
X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=2076649dc4067af11bfeabc4ef3f353420b3df14;p=physik%2Fposic.git

fixed virial calc!
---

diff --git a/potentials/albe_orig.c b/potentials/albe_orig.c
index 46e1606..908f6dd 100644
--- a/potentials/albe_orig.c
+++ b/potentials/albe_orig.c
@@ -372,7 +372,7 @@ int albe_orig_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	v3_add(&(aj->f),&(aj->f),&force);
 
 	/* virial */
-	virial_calc(aj,&force,&(exchange->dist_ij));
+	virial_calc(ai,&force,&(exchange->dist_ij));
 
 #ifdef DEBUG
 if(moldyn->time>DSTART&&moldyn->time<DEND) {
@@ -430,7 +430,7 @@ int albe_orig_mult_3bp_k2(t_moldyn *moldyn,
 	exchange=&(params->exchange);
 	kcount=exchange->kcount;
 
-	if(kcount>ALBE_MAXN)
+	if(kcount>ALBE_ORIG_MAXN)
 		printf("FATAL: neighbours!\n");
 
 	/* d_ik2 */
@@ -500,13 +500,13 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 }
 #endif
 
+	/* virial */
+	virial_calc(ai,&force,&dist_ij);
+
 	/* force contribution to atom i */
 	v3_scale(&force,&force,-1.0);
 	v3_add(&(ai->f),&(ai->f),&force);
 
-	/* virial */
-	virial_calc(ai,&force,&dist_ij);
-
 	/* derivative wrt k */
 	v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
 	v3_scale(&tmp,&dcosdrk,fcdg);
@@ -528,13 +528,13 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 }
 #endif
 
+	/* virial */
+	virial_calc(ai,&force,&dist_ik);
+
 	/* force contribution to atom i */
 	v3_scale(&force,&force,-1.0);
 	v3_add(&(ai->f),&(ai->f),&force);
 
-	/* virial */
-	virial_calc(ai,&force,&dist_ik);
-	
 	/* increase k counter */
 	exchange->kcount++;