X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=2cd32eb04853a4c14518561999f9d6a429d9e5a1;hb=dece53fc37f9ebb52b33c9743333c213be2d6f26;hp=47ba5964cfc50a0a05a0efab3558c1909aa2136a;hpb=739b15653fb12151e0fafd3998c5d13a423aa754;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 47ba596..2cd32eb 100644
--- a/sic.c
+++ b/sic.c
@@ -14,11 +14,8 @@
 
 #include "posic.h"
 
-#define TRUE 1
-#define FALSE 0
-
 int main(int argc,char **argv) {
-
+printf("%d\n",sizeof(t_atom));
 	/* main moldyn structure */
 	t_moldyn md;
 
@@ -27,27 +24,27 @@ int main(int argc,char **argv) {
 	t_ho_params ho;
 	t_tersoff_mult_params tp;
 
-	/* misc variables, mainly to initialize stuff */
-	t_3dvec r,v;
-
 	/* initialize moldyn */
+	printf("[sic] moldyn init\n");
 	moldyn_init(&md,argc,argv);
 
 	/* choose integration algorithm */
+	printf("[sic] setting integration algorithm\n");
 	set_int_alg(&md,MOLDYN_INTEGRATE_VERLET);
 
 	/* choose potential */
-	//set_potential(&md,MOLDYN_1BP,tersoff_mult_1bp,&tp);
-	//set_potential(&md,MOLDYN_2BP,tersoff_mult_2bp,&tp);
-	//set_potential(&md,MOLDYN_3BP,tersoff_mult_3bp,&tp);
-	set_potential(&md,MOLDYN_2BP,lennard_jones,&lj);
+	printf("[sic] selecting potential\n");
+	set_potential1b(&md,tersoff_mult_1bp,&tp);
+	set_potential2b(&md,tersoff_mult_2bp,&tp);
+	set_potential3b(&md,tersoff_mult_3bp,&tp);
+	//set_potential2b(&md,lennard_jones,&lj);
 
 	/*
 	 * potential parameters
 	 */
 
 	/* lennard jones */
-	lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI*LJ_SIGMA;
+	lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI*LJ_SIGMA_SI;
 	lj.sigma6*=lj.sigma6;
 	lj.sigma12=lj.sigma6*lj.sigma6;
 	lj.epsilon4=4.0*LJ_EPSILON_SI;
@@ -56,45 +53,86 @@ int main(int argc,char **argv) {
 	ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
 	ho.spring_constant=1;
 
+	/*
+         * 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.chi=TM_CHI_SIC;
+
+	tersoff_mult_complete_params(&tp);
+
 	/* cutoff radius */
-	set_cutoff(&md,LC_SI);
+	printf("[sic] setting cutoff radius\n");
+	set_cutoff(&md,TM_S_SI);
 
 	/* set (initial) dimensions of simulation volume */
-	set_dim(&md,10*LC_SI,10*LC_SI,10*LC_SI,TRUE);
+	printf("[sic] setting dimensions\n");
+	set_dim(&md,4*LC_SI,4*LC_SI,4*LC_SI,TRUE);
 
 	/* set periodic boundary conditions in all directions */
+	printf("[sic] setting periodic boundary conditions\n");
 	set_pbc(&md,TRUE,TRUE,TRUE);
 
 	/* create the lattice / place atoms */
-	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);
+	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);
+
+	/* setting a nearest neighbour distance for the moldyn checks */
+	set_nn_dist(&md,sqrt(3.0)*LC_SI/4.0); /* diamond ! */
 
 	/* set temperature */
-	set_temperature(&md,0.0);
+	printf("[sic] setting temperature\n");
+	set_temperature(&md,273.0+450.0);
 	
 	/* initial thermal fluctuations of particles */
+	printf("[sic] thermal init\n");
 	thermal_init(&md);
 
 	/* create the simulation schedule */
+	printf("[sic] adding schedule\n");
 	moldyn_add_schedule(&md,10000,1.0e-15);
 
+	/* 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);
+
 	/*
 	 * let's do the actual md algorithm now
 	 *
 	 * integration of newtons equations
 	 */
 
+	printf("[sic] integration start, go get a coffee ...\n");
 	moldyn_integrate(&md);
 
 	/* close */
 
-	link_cell_shutdown(&md);
-
+	printf("[sic] shutdown\n");
 	moldyn_shutdown(&md);
 	
 	return 0;