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fixed missing init for new atoms (especially force!) + increased insert
[physik/posic.git]
/
sic.c
diff --git
a/sic.c
b/sic.c
index
a7613e2
..
fb20a56
100644
(file)
--- a/
sic.c
+++ b/
sic.c
@@
-122,6
+122,9
@@
int sic_hook(void *moldyn,void *hook_params) {
hp=hook_params;
md=moldyn;
hp=hook_params;
md=moldyn;
+ tau=1.0;
+ steps=0;
+
/* switch on t scaling */
if(md->schedule.count==0)
set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
/* switch on t scaling */
if(md->schedule.count==0)
set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
@@
-438,6
+441,9
@@
int main(int argc,char **argv) {
moldyn_set_log(&md,SAVE_STEP,LOG_S);
moldyn_set_log(&md,CREATE_REPORT,0);
moldyn_set_log(&md,SAVE_STEP,LOG_S);
moldyn_set_log(&md,CREATE_REPORT,0);
+ /* next neighbour distance for critical checking */
+ set_nn_dist(&md,0.25*ALBE_LC_SI*sqrt(3.0));
+
/*
* let's do the actual md algorithm now
*
/*
* let's do the actual md algorithm now
*