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create_lattice fixes, still virial probs ...
[physik/posic.git]
/
sic.c
diff --git
a/sic.c
b/sic.c
index
2a2c7bc
..
f97ffe8
100644
(file)
--- a/
sic.c
+++ b/
sic.c
@@
-121,8
+121,8
@@
int main(int argc,char **argv) {
set_pbc(&md,TRUE,TRUE,TRUE);
/* create the lattice / place atoms */
set_pbc(&md,TRUE,TRUE,TRUE);
/* create the lattice / place atoms */
- create_lattice(&md,CUBIC,LC_SI,SI,M_SI,
-
//
create_lattice(&md,FCC,LC_SI,SI,M_SI,
+
//
create_lattice(&md,CUBIC,LC_SI,SI,M_SI,
+ create_lattice(&md,FCC,LC_SI,SI,M_SI,
//create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
// ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
ATOM_ATTR_2BP|ATOM_ATTR_HB,
//create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
// ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
ATOM_ATTR_2BP|ATOM_ATTR_HB,
@@
-151,8
+151,8
@@
int main(int argc,char **argv) {
set_pressure(&md,ATM);
/* set p/t scaling */
set_pressure(&md,ATM);
/* set p/t scaling */
- set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,
- 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,0.001,0,0);
//set_pt_scale(&md,0,0,T_SCALE_DIRECT,1.0);
//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,0,0);
@@
-160,7
+160,7
@@
int main(int argc,char **argv) {
thermal_init(&md,TRUE);
/* create the simulation schedule */
thermal_init(&md,TRUE);
/* create the simulation schedule */
- moldyn_add_schedule(&md,10
000
1,1.0);
+ moldyn_add_schedule(&md,101,1.0);
//moldyn_add_schedule(&md,501,1.0);
//moldyn_add_schedule(&md,501,1.0);
//moldyn_add_schedule(&md,501,1.0);
//moldyn_add_schedule(&md,501,1.0);
@@
-171,7
+171,7
@@
int main(int argc,char **argv) {
moldyn_set_log_dir(&md,argv[1]);
moldyn_set_report(&md,"Frank Zirkelbach","Test 1");
moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
moldyn_set_log_dir(&md,argv[1]);
moldyn_set_report(&md,"Frank Zirkelbach","Test 1");
moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
- moldyn_set_log(&md,VISUAL_STEP,1
000
);
+ moldyn_set_log(&md,VISUAL_STEP,1);
moldyn_set_log(&md,CREATE_REPORT,0);
/*
moldyn_set_log(&md,CREATE_REPORT,0);
/*