X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;ds=sidebyside;f=moldyn.c;h=48129029a1c6e47a6fc0a59893c9fef04caa8999;hb=c2697c8b6f808b7edef2f9e2ceded0aa65374168;hp=eb3c4b03dfbcdb6b427c66d03aace481a6fe91ff;hpb=67df6b3a722a44e36fd56f3f040c3c9726b3fc3f;p=physik%2Fposic.git

diff --git a/moldyn.c b/moldyn.c
index eb3c4b0..4812902 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -872,7 +872,7 @@ int scale_velocity(t_moldyn *moldyn,u8 equi_init) {
 		scale*=2.0;
 	else
 		if(moldyn->pt_scale&T_SCALE_BERENDSEN)
-			scale=1.0+(scale-1.0)/moldyn->t_tc;
+			scale=1.0+(scale-1.0)*moldyn->timestep/moldyn->t_tc;
 	scale=sqrt(scale);
 
 	/* velocity scaling */
@@ -1182,8 +1182,8 @@ int scale_volume(t_moldyn *moldyn) {
 
 	/* scaling factor */
 	if(moldyn->pt_scale&P_SCALE_BERENDSEN) {
-		scale=1.0-(moldyn->p_ref-moldyn->p)*moldyn->p_tc;
-		scale=pow(scale,ONE_THIRD);
+		scale=(moldyn->p_ref-moldyn->p)*moldyn->p_tc*moldyn->timestep;
+		scale=pow(1.0-scale,ONE_THIRD);
 	}
 	else {
 		scale=pow(moldyn->p/moldyn->p_ref,ONE_THIRD);
@@ -2125,7 +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);
 	}