X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=e2e86262627b76a91ee3d243e01435e5f0ca6824;hb=15b4727e1137600f8f46af027aefd2b5c7a56420;hp=39243756cc54424fabd267711c811adb16236856;hpb=8e98c9cbbddf1c9c852874f956b0dbe2f9a4a922;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 3924375..e2e8626 100644
--- a/sic.c
+++ b/sic.c
@@ -8,17 +8,17 @@
 #include <math.h>
  
 #include "moldyn.h"
-#include "math/math.h"
-#include "init/init.h"
-#include "visual/visual.h"
 
 #include "posic.h"
 
-#define TRUE 1
-#define FALSE 0
-
 int main(int argc,char **argv) {
 
+	/* check argv */
+	if(argc!=3) {
+		printf("[sic] usage: %s <logdir> <temperatur>\n",argv[0]);
+		return -1;
+	}
+
 	/* main moldyn structure */
 	t_moldyn md;
 
@@ -27,11 +27,14 @@ int main(int argc,char **argv) {
 	t_ho_params ho;
 	t_tersoff_mult_params tp;
 
-	/* misc variables, mainly to initialize stuff */
+	/* misc parameters */
+	double tau;
+
+	/* testing location & velocity vector */
 	t_3dvec r,v;
 
-	/* temperature */
-	double t;
+	/* values */
+	tau=1.0e-15;	/* delta t = 1 fs */
 
 	/* initialize moldyn */
 	printf("[sic] moldyn init\n");
@@ -45,8 +48,15 @@ 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);
+	//set_potential2b(&md,harmonic_oscillator,&ho);
+
+	/* cutoff radius */
+	printf("[sic] setting cutoff radius\n");
+	//set_cutoff(&md,TM_S_SI);
+	set_cutoff(&md,3*LC_SI);
 
 	/*
 	 * potential parameters
@@ -57,14 +67,42 @@ int main(int argc,char **argv) {
 	lj.sigma6*=lj.sigma6;
 	lj.sigma12=lj.sigma6*lj.sigma6;
 	lj.epsilon4=4.0*LJ_EPSILON_SI;
+	lj.uc=lj.epsilon4*(lj.sigma12/pow(md.cutoff,12.0)-lj.sigma6/pow(md.cutoff,6));
 
 	/* harmonic oscillator */
 	ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
-	ho.spring_constant=1;
+	ho.spring_constant=.1;
 
-	/* cutoff radius */
-	printf("[sic] setting cutoff radius\n");
-	set_cutoff(&md,LC_SI);
+	/*
+         * tersoff mult potential parameters for SiC
+	 */
+	tp.S[0]=TM_S_SI;
+	tp.R[0]=TM_R_SI;
+	tp.A[0]=TM_A_SI;
+	tp.B[0]=TM_B_SI;
+	tp.lambda[0]=TM_LAMBDA_SI;
+	tp.mu[0]=TM_MU_SI;
+	tp.beta[0]=TM_BETA_SI;
+	tp.n[0]=TM_N_SI;
+	tp.c[0]=TM_C_SI;
+	tp.d[0]=TM_D_SI;
+	tp.h[0]=TM_H_SI;
+
+	tp.S[1]=TM_S_C;
+	tp.R[1]=TM_R_C;
+	tp.A[1]=TM_A_C;
+	tp.B[1]=TM_B_C;
+	tp.lambda[1]=TM_LAMBDA_C;
+	tp.mu[1]=TM_MU_C;
+	tp.beta[1]=TM_BETA_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;
+
+	tersoff_mult_complete_params(&tp);
 
 	/* set (initial) dimensions of simulation volume */
 	printf("[sic] setting dimensions\n");
@@ -76,30 +114,65 @@ int main(int argc,char **argv) {
 
 	/* create the lattice / place atoms */
 	printf("[sic] creating atoms\n");
-	memset(&v,0,sizeof(t_3dvec));
-	r.y=0;
-	r.z=0;
-	r.x=0.23*sqrt(3.0)*LC_SI/2.0;
-	add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
-	r.x=-r.x;
-	add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
+	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,
+	               0,10,10,10);
+	moldyn_bc_check(&md);
+
+	/* testing configuration */
+	//r.x=0.28*sqrt(3)*LC_SI/2;	v.x=0;
+	//r.x=1.75*LC_SI;	v.x=-0.01;
+	//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,
+	//           ATOM_ATTR_2BP|ATOM_ATTR_HB,
+	//           &r,&v);
+	//r.x=-r.x;	v.x=-v.x;
+	//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,
+	//           ATOM_ATTR_2BP|ATOM_ATTR_HB,
+	//           &r,&v);
+
+	/* setting a nearest neighbour distance for the moldyn checks */
+	set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
 
 	/* set temperature */
-	printf("[sic] setting temperature\n");
-	set_temperature(&md,0.0);
+	printf("[sic] setting temperature -> %f\n",273+atof(argv[2]));
+	//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,atof(argv[2])+273.0);
+
+	/* 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);
+	//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
+	//set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,0,0);
 	
-	/* 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,10000,1.0e-12);
+	moldyn_add_schedule(&md,10001,1.0);
 
 	/* activate logging */
 	printf("[sic] activate logging\n");
-	moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",100);
-	moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",100);
+	moldyn_set_log_dir(&md,argv[1]);
+	moldyn_set_log(&md,LOG_TOTAL_ENERGY,10);
+	moldyn_set_log(&md,VISUAL_STEP,100);
 
 	/*
 	 * let's do the actual md algorithm now