pt scaling tests, though pressure estimation still a mess!

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 7e1249c..2a2c7bc 100644 (file)
--- 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);