X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Falbe.c;h=b00e173757e0b4bb3d538b110c610cb8bb46d891;hb=452a348351ae8a2255809918a05683d2510655ce;hp=c01ab15106d51834980fed6f9c0836c9336efcb1;hpb=155e1cfea83209d09c2a06ae4fb7f5e1652fc00a;p=physik%2Fposic.git

diff --git a/potentials/albe.c b/potentials/albe.c
index c01ab15..b00e173 100644
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -96,6 +96,15 @@ int albe_mult_set_params(t_moldyn *moldyn,int element1,int element2) {
 	p->S2[0]=p->S[0]*p->S[0];
 	p->S2[1]=p->S[1]*p->S[1];
 	p->S2mixed=p->Smixed*p->Smixed;
+	p->c2[0]=p->c[0]*p->c[0];
+	p->c2[1]=p->c[1]*p->c[1];
+	p->c2_mixed=p->c_mixed*p->c_mixed;
+	p->d2[0]=p->d[0]*p->d[0];
+	p->d2[1]=p->d[1]*p->d[1];
+	p->d2_mixed=p->d_mixed*p->d_mixed;
+	p->c2d2[0]=p->c2[0]/p->d2[0];
+	p->c2d2[1]=p->c2[1]/p->d2[1];
+	p->c2d2_m=p->c2_mixed/p->d2_mixed;
 
 	printf("[albe] mult parameter info:\n");
 	printf("  S (A)  | %f | %f | %f\n",p->S[0],p->S[1],p->Smixed);
@@ -167,8 +176,12 @@ int albe_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 }
 
 /* albe 3 body potential function (first k loop) */
+#ifdef PTHREADS
+void *albe_mult_3bp_k1(void *ptr) {
+#else
 int albe_mult_3bp_k1(t_moldyn *moldyn,
                      t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
+#endif
 
 	t_albe_mult_params *params;
 	t_albe_exchange *exchange;
@@ -179,6 +192,19 @@ int albe_mult_3bp_k1(t_moldyn *moldyn,
 	double cos_theta,h_cos,d2_h_cos2,frac,g,dg,s_r,arg;
 	double f_c_ik,df_c_ik;
 	int kcount;
+#ifdef PTHREADS
+	t_kdata *kdata;
+	t_moldyn *moldyn;
+	t_atom *ai,*aj,*ak;
+	u8 bc;
+
+	kdata=ptr;
+	moldyn=kdata->moldyn;
+	ai=kdata->ai;
+	aj=kdata->aj;
+	ak=kdata->ak;
+	bc=kdata->bc;
+#endif
 
 	params=moldyn->pot_params;
 	exchange=&(params->exchange);
@@ -272,8 +298,12 @@ int albe_mult_3bp_k1(t_moldyn *moldyn,
 	/* increase k counter */
 	exchange->kcount++;
 
+#ifdef PTHREADS
+}
+#else
 	return 0;
 }
+#endif
 
 int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
@@ -355,7 +385,7 @@ int albe_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) {
@@ -479,13 +509,13 @@ 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);
@@ -507,13 +537,13 @@ 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++;