X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.c;h=9d9901c55d90c3effd806ded40ce2d93dc1b2430;hb=d9e7f195bbb219ad4c2de0e5f54d023ef9e669fb;hp=8f6f2625b61feec5bb44ad6bcade796873055edf;hpb=0330ccfb257bae2f8e1c4a23e80fe7fe866feec2;p=physik%2Fposic.git

diff --git a/moldyn.c b/moldyn.c
index 8f6f262..9d9901c 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -385,12 +385,17 @@ int scale_velocity(t_moldyn *moldyn,u8 equi_init) {
 	else
 		if(moldyn->pt_scale&T_SCALE_BERENDSEN)
 			scale=1.0+moldyn->tau*(scale-1.0)/moldyn->t_tc;
+printf("scale=%f\n",scale);
 	scale=sqrt(scale);
+printf("debug: %f %f %f %f \n",scale,moldyn->t_ref,moldyn->t,moldyn->tau);
 
 	/* velocity scaling */
-	for(i=0;i<moldyn->count;i++)
+	for(i=0;i<moldyn->count;i++) {
+printf("vorher: %f\n",atom[i].v.x);
 		if((equi_init&TRUE)||(atom[i].attr&ATOM_ATTR_HB))
 			v3_scale(&(atom[i].v),&(atom[i].v),scale);
+printf("nachher: %f\n",atom[i].v.x);
+	}
 
 	return 0;
 }
@@ -447,12 +452,6 @@ double estimate_time_step(t_moldyn *moldyn,double nn_dist) {
 
 	/* nn_dist is the nearest neighbour distance */
 
-	if(moldyn->t==5.0) {
-		printf("[moldyn] i do not estimate timesteps below %f K!\n",
-		       MOLDYN_CRITICAL_EST_TEMP);
-		return 23.42;
-	}
-
 	tau=(0.05*nn_dist*moldyn->atom[0].mass)/sqrt(3.0*K_BOLTZMANN*moldyn->t);
 
 	return tau;	
@@ -813,6 +812,7 @@ int velocity_verlet(t_moldyn *moldyn) {
 /* generic potential and force calculation */
 
 int potential_force_calc(t_moldyn *moldyn) {
+printf("start pot force calc\n");
 
 	int i,j,k,count;
 	t_atom *itom,*jtom,*ktom;
@@ -833,6 +833,9 @@ int potential_force_calc(t_moldyn *moldyn) {
 
 	/* get energy and force of every atom */
 	for(i=0;i<count;i++) {
+printf("atom %d: %f\n",i,itom[i].r.x);
+printf("atom %d: %f\n",i,itom[i].v.x);
+printf("atom %d: %f\n",i,itom[i].f.x);
 
 		/* reset force */
 		v3_zero(&(itom[i].f));
@@ -927,9 +930,9 @@ int potential_force_calc(t_moldyn *moldyn) {
 
 			}
 		}
-//printf("DEBUG: %.15f \n",itom[i].f.x);
 	}
 
+printf("end pot force calc\n");
 	return 0;
 }
 
@@ -1050,8 +1053,8 @@ int tersoff_mult_complete_params(t_tersoff_mult_params *p) {
 	p->mu_m=0.5*(p->mu[0]+p->mu[1]);
 
 	printf("[moldyn] tersoff mult parameter info:\n");
-	printf("  S (m)  | %.12f | %.12f | %.12f\n",p->S[0],p->S[1],p->Smixed);
-	printf("  R (m)  | %.12f | %.12f | %.12f\n",p->R[0],p->R[1],p->Rmixed);
+	printf("  S (A)  | %f | %f | %f\n",p->S[0],p->S[1],p->Smixed);
+	printf("  R (A)  | %f | %f | %f\n",p->R[0],p->R[1],p->Rmixed);
 	printf("  A (eV) | %f | %f | %f\n",p->A[0]/EV,p->A[1]/EV,p->Amixed/EV);
 	printf("  B (eV) | %f | %f | %f\n",p->B[0]/EV,p->B[1]/EV,p->Bmixed/EV);
 	printf("  lambda | %f | %f | %f\n",p->lambda[0],p->lambda[1],