X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=moldyn.c;h=9bd216d7fc66d8e171459e60d32159a7eb5340ba;hb=11fafa5d1eefeebd32e0996d2544adc39b16d8d1;hp=b79dea66946edb6032132b4b85df486e290916e4;hpb=3b28604c5a5c39b3041771891e4eed1999043341;p=physik%2Fposic.git

diff --git a/moldyn.c b/moldyn.c
index b79dea6..9bd216d 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -485,6 +485,10 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
 	count=moldyn->count;
 
 	/* how many atoms do we expect */
+	if(type==NONE) {
+		new*=1;
+		printf("[moldyn] WARNING: create 'none' lattice called");
+	}
 	if(type==CUBIC) new*=1;
 	if(type==FCC) new*=4;
 	if(type==DIAMOND) new*=8;
@@ -1574,9 +1578,11 @@ int moldyn_integrate(t_moldyn *moldyn) {
 		printf("[moldyn] WARNING: cutoff > 0.5 x dim.y\n");
 	if(moldyn->cutoff>0.5*moldyn->dim.z)
 		printf("[moldyn] WARNING: cutoff > 0.5 x dim.z\n");
-	ds=0.5*atom[0].f.x*moldyn->tau_square/atom[0].mass;
-	if(ds>0.05*moldyn->nnd)
+	if(moldyn->count) {
+		ds=0.5*atom[0].f.x*moldyn->tau_square/atom[0].mass;
+		if(ds>0.05*moldyn->nnd)
 		printf("[moldyn] WARNING: forces too high / tau too small!\n");
+	}
 
 	/* zero absolute time */
 	// should have right values!
@@ -2119,7 +2125,7 @@ int potential_force_calc(t_moldyn *moldyn) {
 
 		/* check forces regarding the given timestep */
 		if(v3_norm(&(itom[i].f))>\
-		   0.1*moldyn->nnd*itom[i].mass/moldyn->tau_square)
+                   0.1*moldyn->nnd*itom[i].mass/moldyn->tau_square)
 			printf("[moldyn] WARNING: pfc (high force: atom %d)\n",
 			       i);
 	}