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;
 
+       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);
@@ -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);
 
+       /* 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
         *