safety ci

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index fa1cb66..7ab3dc9 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -8,13 +8,18 @@
 #include <math.h>
  
 #include "moldyn.h"
-#include "math/math.h"
-#include "init/init.h"
-#include "visual/visual.h"
 
 #include "posic.h"
 
 int main(int argc,char **argv) {
+
+       /* check argv */
+       if(argc!=2) {
+               printf("[sic] error: arg1 (vis/log/save location) ");
+               printf("must be given!\n");
+               return -1;
+       }
+
        /* main moldyn structure */
        t_moldyn md;
 
@@ -23,6 +28,15 @@ int main(int argc,char **argv) {
        t_ho_params ho;
        t_tersoff_mult_params tp;
 
+       /* misc parameters */
+       double tau;
+
+       /* testing location & velocity vector */
+       //t_3dvec r,v;
+
+       /* values */
+       tau=1.0e-15;    /* delta t = 1 fs */
+
        /* initialize moldyn */
        printf("[sic] moldyn init\n");
        moldyn_init(&md,argc,argv);
@@ -35,6 +49,7 @@ int main(int argc,char **argv) {
        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);
 
@@ -77,6 +92,7 @@ int main(int argc,char **argv) {
        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;
 
@@ -85,10 +101,11 @@ int main(int argc,char **argv) {
        /* cutoff radius */
        printf("[sic] setting cutoff radius\n");
        set_cutoff(&md,TM_S_SI);
+       //set_cutoff(&md,2*LC_SI);
 
        /* 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");
@@ -98,28 +115,56 @@ int main(int argc,char **argv) {
        printf("[sic] creating atoms\n");
        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,
-                      0,4,4,4);
+                      0,5,5,5);
+       moldyn_bc_check(&md);
+
+       /* testing configuration */
+       //r.x=2.45/2;   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);
+       //r.x=-2.45/2;  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 */
-       set_nn_dist(&md,sqrt(3.0)*LC_SI/4.0); /* diamond ! */
+       set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
 
        /* set temperature */
        printf("[sic] setting temperature\n");
-       set_temperature(&md,273.0);
+       //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 pressure */
+       printf("[sic] setting pressure\n");
+       set_pressure(&md,ATM);
+
+       /* set p/t scaling */
+       printf("[sic] set p/t scaling\n");
+       //set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
+       //                 T_SCALE_BERENDSEN,100.0);
        
-       /* initial thermal fluctuations of particles */
+       /* initial thermal fluctuations of particles (in equilibrium) */
        printf("[sic] thermal init\n");
-       thermal_init(&md);
+       thermal_init(&md,TRUE);
 
        /* create the simulation schedule */
        printf("[sic] adding schedule\n");
-       moldyn_add_schedule(&md,100,1.0e-15);
+       moldyn_add_schedule(&md,30001,1.0);
 
        /* activate logging */
        printf("[sic] activate logging\n");
-       moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",1);
-       moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",1);
+       moldyn_set_log_dir(&md,argv[1]);
+       moldyn_set_log(&md,LOG_TOTAL_ENERGY,200);
+       moldyn_set_log(&md,VISUAL_STEP,200);
 
        /*
         * let's do the actual md algorithm now