X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=moldyn.c;h=ec96712dc7f9f64482b2fe11e36b4d1c33c3d3f8;hp=edda007d9290ff6cfe1001d4105c3f8a9ab12863;hb=6a467846e1bd9212bcfd4c5ac29f8954305aaff5;hpb=422f72e6415c6275f359fd5e462fa232e7dc2e87

diff --git a/moldyn.c b/moldyn.c
index edda007..ec96712 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -954,6 +954,33 @@ double pressure_calc(t_moldyn *moldyn) {
 	return moldyn->p;
 }
 
+int average_reset(t_moldyn *moldyn) {
+
+	/* update skip value */
+	moldyn->avg_skip=moldyn->total_steps;
+
+	/* kinetic energy */
+	moldyn->k_sum=0.0;
+	moldyn->k2_sum=0.0;
+	
+	/* potential energy */
+	moldyn->v_sum=0.0;
+	moldyn->v2_sum=0.0;
+
+	/* temperature */
+	moldyn->t_sum=0.0;
+
+	/* virial */
+	moldyn->virial_sum=0.0;
+	moldyn->gv_sum=0.0;
+
+	/* pressure */
+	moldyn->p_sum=0.0;
+	moldyn->gp_sum=0.0;
+
+	return 0;
+}
+
 int average_and_fluctuation_calc(t_moldyn *moldyn) {
 
 	int denom;
@@ -1715,6 +1742,9 @@ int velocity_verlet(t_moldyn *moldyn) {
 		v3_add(&(atom[i].v),&(atom[i].v),&delta);
 	}
 
+	/* criticial check */
+	moldyn_bc_check(moldyn);
+
 	/* neighbour list update */
 	link_cell_update(moldyn);
 
@@ -2358,7 +2388,11 @@ int calculate_pair_correlation(t_moldyn *moldyn,double dr,void *ptr) {
 
 				/* should never happen but it does 8) -
 				 * related to -ffloat-store problem! */
-				if(s>=slots) s=slots-1;
+				if(s>=slots) {
+					printf("[moldyn] WARNING pcc (%d/%d)\n",
+					       s,slots);
+					s=slots-1;
+				}
 
 				if(ibrand!=jtom->brand) {
 					/* mixed */