X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=potentials%2Falbe.c;h=d157bae1f744935d33736cf835aefc07294aa51a;hp=677d6e3b6315d48226a4b3da950378b1c0fa865a;hb=a32468230b319b32819f1b20fd28aa9659574d45;hpb=da2d9866e05b1b7a408ecda2b1695e07c30b0533

diff --git a/potentials/albe.c b/potentials/albe.c
index 677d6e3..d157bae 100644
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -275,11 +275,17 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 		db=-0.5*b/(1.0+exchange->zeta_ij);
 	}
 
-	/* force contribution */
+	/* force contribution for atom i */
 	scale=-0.5*(f_c*(df_r-b*df_a)+df_c*(f_r-b*f_a)); // - in albe formalism
 	v3_scale(&force,&(exchange->dist_ij),scale);
 	v3_add(&(ai->f),&(ai->f),&force);
-	v3_sub(&(aj->f),&(aj->f),&force); // dri rij = - drj rij
+
+	/* force contribution for atom j */
+	v3_scale(&force,&force,-1.0); // dri rij = - drj rij
+	v3_add(&(aj->f),&(aj->f),&force);
+
+	/* virial */
+	virial_calc(aj,&force,&(exchange->dist_ij));
 
 #ifdef DEBUG
 if(moldyn->time>DSTART&&moldyn->time<DEND) {
@@ -297,9 +303,6 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 }
 #endif
 
-	/* virial */
-	virial_calc(ai,&force,&(exchange->dist_ij));
-
 	/* dzeta prefactor = - f_c f_a db, (* -0.5 due to force calc) */
 	exchange->pre_dzeta=0.5*f_a*f_c*db;