X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Falbe_orig.c;fp=potentials%2Falbe_orig.c;h=908f6ddb3639fe381126ba0016ae709170f8b7b4;hb=2076649dc4067af11bfeabc4ef3f353420b3df14;hp=46e160630cf160dfec4a912f27796d444e84d2b6;hpb=ec3cbca7c97d18e13c42ec77b351171d9a402bcf;p=physik%2Fposic.git

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++;