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actually just bullshit ... (added unique tag -> maybe symmetry)
[physik/posic.git]
/
sic.c
diff --git
a/sic.c
b/sic.c
index
a105987
..
f4cdd7d
100644
(file)
--- a/
sic.c
+++ b/
sic.c
@@
-137,8
+137,8
@@
int main(int argc,char **argv) {
/* set temperature */
printf("[sic] setting temperature\n");
/* set temperature */
printf("[sic] setting temperature\n");
- set_temperature(&md,273.0+1410.0);
-
//
set_temperature(&md,273.0+450.0);
+
//
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(&md,273.0);
//set_temperature(&md,1.0);
//set_temperature(&md,0.0);
@@
-151,6
+151,7
@@
int main(int argc,char **argv) {
printf("[sic] set p/t scaling\n");
//set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
// T_SCALE_BERENDSEN,100.0);
printf("[sic] set p/t scaling\n");
//set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
// T_SCALE_BERENDSEN,100.0);
+ set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
/* initial thermal fluctuations of particles (in equilibrium) */
printf("[sic] thermal init\n");
/* initial thermal fluctuations of particles (in equilibrium) */
printf("[sic] thermal init\n");