scaling to fs, angstrom, amu done, probs with velocity scaling!

[physik/posic.git] / moldyn.c

diff --git a/moldyn.c b/moldyn.c
index 8f6f262..9d9901c 100644 (file)
--- 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],