X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;ds=sidebyside;f=sic.c;h=2a2c7bc0081b09e8bcbf20e3de4d1e7178ce9507;hb=91e4a00285261865ffce4b9553d153b562c80ee6;hp=7e1249c074e52ca70d20cfa2f15cbdfc94575a0f;hpb=c0ddf2bdd8067456f39f6b63fe2261624ebde6b7;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 7e1249c..2a2c7bc 100644
--- a/sic.c
+++ b/sic.c
@@ -146,26 +146,15 @@ int main(int argc,char **argv) {
 	//           ATOM_ATTR_2BP|ATOM_ATTR_HB,
 	//           &r,&v);
 
-	/* setting a nearest neighbour distance for the moldyn checks */
-	//set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
-	set_nn_dist(&md,LC_SI);
-
-	/* set temperature */
-	//set_temperature(&md,273.0+1410.0);
-	//set_temperature(&md,273.0+450.0);
-	//set_temperature(&md,273.0);
-	//set_temperature(&md,1.0);
-	//set_temperature(&md,0.0);
+	/* set temperature & pressure */
 	set_temperature(&md,atof(argv[2])+273.0);
-
-	/* set pressure */
 	set_pressure(&md,ATM);
 
 	/* set p/t scaling */
-	//set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
-	//                 T_SCALE_BERENDSEN,100.0);
+	set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,
+	                 T_SCALE_BERENDSEN,100.0);
 	//set_pt_scale(&md,0,0,T_SCALE_DIRECT,1.0);
-	//set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,0,0);
+	//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,0,0);
 	
 	/* initial thermal fluctuations of particles (in equilibrium) */
 	thermal_init(&md,TRUE);