X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=mdrun.c;h=dd8679eb806f6af6ec433d5a646a055f71b55be5;hb=21a29b60a222f81c311d0a3b85ccafa92c8b1279;hp=b5abe87ed61b6a8a8e782e07f565e1c20e735a05;hpb=55cd4d049604f2cf1d0fff095e6bcd13ec25780f;p=physik%2Fposic.git

diff --git a/mdrun.c b/mdrun.c
index b5abe87..dd8679e 100644
--- a/mdrun.c
+++ b/mdrun.c
@@ -17,6 +17,11 @@
 #include "potentials/tersoff.h"
 #endif
 
+/* pse */
+#define PSE_MASS
+#include "pse.h"
+#undef PSE_MASS
+
 #define ME	"[mdrun]"
 
 /*
@@ -517,6 +522,7 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 				ap.count=0;
 				ap.runs=atoi(word[2]);
 				ap.dt=atof(word[3]);
+				ap.interval=atoi(word[4]);
 				add_stage(mdrun,STAGE_ANNEAL,&ap);
 			}
 			else if(!strncmp(word[1],"set_temp",8)) {
@@ -1006,6 +1012,7 @@ int mdrun_hook(void *ptr1,void *ptr2) {
 					set_temperature(moldyn,
 					                moldyn->t_ref+ap->dt);
 				ap->count+=1;
+				steps=ap->interval;
 				break;
 			case STAGE_CHAATTR:
 				stage_print("  -> change atom attributes\n\n");