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some bugfixes ... com'on
[physik/posic.git]
/
sic.c
diff --git
a/sic.c
b/sic.c
index
2cd32eb
..
26bb8c8
100644
(file)
--- a/
sic.c
+++ b/
sic.c
@@
-15,7
+15,6
@@
#include "posic.h"
int main(int argc,char **argv) {
#include "posic.h"
int main(int argc,char **argv) {
-printf("%d\n",sizeof(t_atom));
/* main moldyn structure */
t_moldyn md;
/* main moldyn structure */
t_moldyn md;
@@
-24,6
+23,12
@@
printf("%d\n",sizeof(t_atom));
t_ho_params ho;
t_tersoff_mult_params tp;
t_ho_params ho;
t_tersoff_mult_params tp;
+ /* misc parameters */
+ double tau;
+
+ /* values */
+ tau=1.0e-15; /* delta t = 1 fs */
+
/* initialize moldyn */
printf("[sic] moldyn init\n");
moldyn_init(&md,argc,argv);
/* initialize moldyn */
printf("[sic] moldyn init\n");
moldyn_init(&md,argc,argv);
@@
-36,6
+41,7
@@
printf("%d\n",sizeof(t_atom));
printf("[sic] selecting potential\n");
set_potential1b(&md,tersoff_mult_1bp,&tp);
set_potential2b(&md,tersoff_mult_2bp,&tp);
printf("[sic] selecting potential\n");
set_potential1b(&md,tersoff_mult_1bp,&tp);
set_potential2b(&md,tersoff_mult_2bp,&tp);
+ set_potential2b_post(&md,tersoff_mult_post_2bp,&tp);
set_potential3b(&md,tersoff_mult_3bp,&tp);
//set_potential2b(&md,lennard_jones,&lj);
set_potential3b(&md,tersoff_mult_3bp,&tp);
//set_potential2b(&md,lennard_jones,&lj);
@@
-78,6
+84,7
@@
printf("%d\n",sizeof(t_atom));
tp.n[1]=TM_N_C;
tp.c[1]=TM_C_C;
tp.d[1]=TM_D_C;
tp.n[1]=TM_N_C;
tp.c[1]=TM_C_C;
tp.d[1]=TM_D_C;
+ tp.h[1]=TM_H_C;
tp.chi=TM_CHI_SIC;
tp.chi=TM_CHI_SIC;
@@
-89,7
+96,7
@@
printf("%d\n",sizeof(t_atom));
/* set (initial) dimensions of simulation volume */
printf("[sic] setting dimensions\n");
/* set (initial) dimensions of simulation volume */
printf("[sic] setting dimensions\n");
- set_dim(&md,
4*LC_SI,4*LC_SI,4
*LC_SI,TRUE);
+ set_dim(&md,
5*LC_SI,5*LC_SI,5
*LC_SI,TRUE);
/* set periodic boundary conditions in all directions */
printf("[sic] setting periodic boundary conditions\n");
/* set periodic boundary conditions in all directions */
printf("[sic] setting periodic boundary conditions\n");
@@
-98,8
+105,10
@@
printf("%d\n",sizeof(t_atom));
/* create the lattice / place atoms */
printf("[sic] creating atoms\n");
create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
/* create the lattice / place atoms */
printf("[sic] creating atoms\n");
create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
- ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP,
- 0,4,4,4);
+ ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ //ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP,
+ //ATOM_ATTR_2BP|ATOM_ATTR_HB,
+ 0,5,5,5);
/* setting a nearest neighbour distance for the moldyn checks */
set_nn_dist(&md,sqrt(3.0)*LC_SI/4.0); /* diamond ! */
/* setting a nearest neighbour distance for the moldyn checks */
set_nn_dist(&md,sqrt(3.0)*LC_SI/4.0); /* diamond ! */
@@
-107,10
+116,15
@@
printf("%d\n",sizeof(t_atom));
/* set temperature */
printf("[sic] setting temperature\n");
set_temperature(&md,273.0+450.0);
/* set temperature */
printf("[sic] setting temperature\n");
set_temperature(&md,273.0+450.0);
+ //set_temperature(&md,0.0);
+
+ /* set p/t scaling */
+ printf("[sic] set p/t scaling\n");
+ set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100*tau);
- /* initial thermal fluctuations of particles */
+ /* initial thermal fluctuations of particles
(in equilibrium)
*/
printf("[sic] thermal init\n");
printf("[sic] thermal init\n");
- thermal_init(&md);
+ thermal_init(&md
,TRUE
);
/* create the simulation schedule */
printf("[sic] adding schedule\n");
/* create the simulation schedule */
printf("[sic] adding schedule\n");