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new pse handling
[physik/posic.git]
/
mdrun.c
diff --git
a/mdrun.c
b/mdrun.c
index
b5abe87
..
dd8679e
100644
(file)
--- a/
mdrun.c
+++ b/
mdrun.c
@@
-17,6
+17,11
@@
#include "potentials/tersoff.h"
#endif
#include "potentials/tersoff.h"
#endif
+/* pse */
+#define PSE_MASS
+#include "pse.h"
+#undef PSE_MASS
+
#define ME "[mdrun]"
/*
#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.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)) {
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;
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");
break;
case STAGE_CHAATTR:
stage_print(" -> change atom attributes\n\n");