X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;ds=sidebyside;f=moldyn.c;h=eb3c4b03dfbcdb6b427c66d03aace481a6fe91ff;hb=67df6b3a722a44e36fd56f3f040c3c9726b3fc3f;hp=dd8a527ff77f91bc1ce214ddb4370526222b357f;hpb=52485a28c5f9812c0f7a2d4e0094cd8000167b24;p=physik%2Fposic.git

diff --git a/moldyn.c b/moldyn.c
index dd8a527..eb3c4b0 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!
@@ -1698,6 +1704,7 @@ printf("\rsched:%d, steps:%d/%d, T:%4.1f/%4.1f P:%4.1f/%4.1f V:%6.1f (%d)",
        sched->count,i,moldyn->total_steps,
        moldyn->t,moldyn->t_avg,
        moldyn->p/BAR,moldyn->p_avg/BAR,
+       //moldyn->p/BAR,(moldyn->p-2.0*moldyn->ekin/(3.0*moldyn->volume))/BAR,
        moldyn->volume,
        (int)(t2.tv_sec-t1.tv_sec));