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safety checkin
[physik/posic.git]
/
sic.c
diff --git
a/sic.c
b/sic.c
index
cbb81a3
..
1e29a85
100644
(file)
--- a/
sic.c
+++ b/
sic.c
@@
-107,20
+107,19
@@
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 */
- printf("[sic] creating atoms\n");
+
//
printf("[sic] creating atoms\n");
//create_lattice(&md,DIAMOND,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,
- // 0,5,5,5);
+ // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ // 0,5,5,5);
/* testing configuration */
/* testing configuration */
- r.x=
-0.55*0.25*sqrt(3.0)*LC_SI;
v.x=0;
- r.y=0;
v.y=0;
- r.z=0;
v.z=0;
+ r.x=
2.7/2;
v.x=0;
+ r.y=0; v.y=0;
+ r.z=0; v.z=0;
add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
- r.x=
+0.55*0.25*sqrt(3.0)*LC_SI;
v.x=0;
- r.y=0;
v.y=0;
- r.z=0;
v.z=0;
+ r.x=
-2.7/2;
v.x=0;
+ r.y=0; v.y=0;
+ r.z=0; v.z=0;
add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
/* setting a nearest neighbour distance for the moldyn checks */
add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
/* setting a nearest neighbour distance for the moldyn checks */
@@
-133,7
+132,7
@@
int main(int argc,char **argv) {
/* set p/t scaling */
printf("[sic] set p/t scaling\n");
/* set p/t scaling */
printf("[sic] set p/t scaling\n");
- set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100
*tau
);
+ 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");
@@
-141,12
+140,13
@@
int main(int argc,char **argv) {
/* create the simulation schedule */
printf("[sic] adding schedule\n");
/* create the simulation schedule */
printf("[sic] adding schedule\n");
- moldyn_add_schedule(&md,1000,1.0
e-15
);
+ moldyn_add_schedule(&md,1000,1.0);
/* activate logging */
printf("[sic] activate logging\n");
/* activate logging */
printf("[sic] activate logging\n");
- moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",10);
- moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",10);
+ moldyn_set_log_dir(&md,"saves/test");
+ moldyn_set_log(&md,LOG_TOTAL_ENERGY,10);
+ moldyn_set_log(&md,VISUAL_STEP,10);
/*
* let's do the actual md algorithm now
/*
* let's do the actual md algorithm now