X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Falbe_fast.c;h=0db5f66ea3c1596a3115dc62bbf862947e9d18b0;hb=23cc92be2a2ac2eed0fd38fd0c3e59189821bf41;hp=952f1fe41d4dee5e69c816bee96f9906d44228de;hpb=4b18a09781c27d786c32a5ada98929c4c2e38f4b;p=physik%2Fposic.git

diff --git a/potentials/albe_fast.c b/potentials/albe_fast.c
index 952f1fe..0db5f66 100644
--- a/potentials/albe_fast.c
+++ b/potentials/albe_fast.c
@@ -23,7 +23,7 @@
 
 #ifdef PTHREADS
 #include <pthread.h>
-#define MAX_THREADS 4
+#define MAX_THREADS 2
 #endif
 
 #include "../moldyn.h"
@@ -39,12 +39,12 @@ extern pthread_mutex_t emutex;
  * virial calculation
  */
 
-#define albe_v_calc(a,f,d)	a->virial.xx+=f->x*d->x; \
-				a->virial.yy+=f->y*d->y; \
-				a->virial.zz+=f->z*d->z; \
-				a->virial.xy+=f->x*d->y; \
-				a->virial.xz+=f->x*d->z; \
-				a->virial.yz+=f->y*d->z
+#define albe_v_calc(a,f,d)	(a)->virial.xx+=(f)->x*(d)->x; \
+				(a)->virial.yy+=(f)->y*(d)->y; \
+				(a)->virial.zz+=(f)->z*(d)->z; \
+				(a)->virial.xy+=(f)->x*(d)->y; \
+				(a)->virial.xz+=(f)->x*(d)->z; \
+				(a)->virial.yz+=(f)->y*(d)->z
 
 #ifndef PTHREADS
 
@@ -461,7 +461,8 @@ int albe_potential_force_calc(t_moldyn *moldyn) {
 	v3_add(&(jtom->f),&(jtom->f),&force);
 
 	/* virial */
-	virial_calc(ai,&force,&(dist_ij));
+	albe_v_calc(ai,&force,&(dist_ij));
+	//virial_calc(ai,&force,&(dist_ij));
 
 #ifdef DEBUG
 if(moldyn->time>DSTART&&moldyn->time<DEND) {
@@ -595,7 +596,8 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 #endif
 
 	/* virial */
-	virial_calc(ai,&force,&dist_ij);
+	albe_v_calc(ai,&force,&dist_ij);
+	//virial_calc(ai,&force,&dist_ij);
 
 	/* force contribution to atom i */
 	v3_scale(&force,&force,-1.0);
@@ -623,7 +625,8 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 #endif
 
 	/* virial */
-	virial_calc(ai,&force,&dist_ik);
+	albe_v_calc(ai,&force,&dist_ik);
+	//virial_calc(ai,&force,&dist_ik);
 	
 	/* force contribution to atom i */
 	v3_scale(&force,&force,-1.0);
@@ -703,7 +706,7 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 
 typedef struct s_pft_data {
 	t_moldyn *moldyn;
-	int i;
+	int start,end;
 } t_pft_data;
 
 void *potential_force_thread(void *ptr) {
@@ -785,14 +788,12 @@ void *potential_force_thread(void *ptr) {
 	// optimized
 	params=moldyn->pot_params;
 
+	/* get energy, force and virial for atoms */
 
-	/* get energy, force and virial of every atom */
-
-	/* first (and only) loop over atoms i */
-	for(i=0;i<count;i++) {
+	for(i=pft_data->start;i<pft_data->end;i++) {
 
 		if(!(itom[i].attr&ATOM_ATTR_3BP))
-			continue;
+			return 0;
 
 		link_cell_neighbour_index(moldyn,
 		                          (itom[i].r.x+moldyn->dim.x/2)/lc->x,
@@ -1096,7 +1097,8 @@ void *potential_force_thread(void *ptr) {
 
 	/* virial */
 	pthread_mutex_lock(&(amutex[ai->tag]));	
-	virial_calc(ai,&force,&(dist_ij));
+	albe_v_calc(ai,&force,&(dist_ij));
+	//virial_calc(ai,&force,&(dist_ij));
 	pthread_mutex_unlock(&(amutex[ai->tag]));	
 
 #ifdef DEBUG
@@ -1238,7 +1240,8 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 
 	/* virial */
 	pthread_mutex_lock(&(amutex[ai->tag]));	
-	virial_calc(ai,&force,&dist_ij);
+	albe_v_calc(ai,&force,&dist_ij);
+	//virial_calc(ai,&force,&dist_ij);
 
 	/* force contribution to atom i */
 	v3_scale(&force,&force,-1.0);
@@ -1270,7 +1273,8 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 
 	/* virial */
 	pthread_mutex_lock(&(amutex[ai->tag]));	
-	virial_calc(ai,&force,&dist_ik);
+	albe_v_calc(ai,&force,&dist_ik);
+	//virial_calc(ai,&force,&dist_ik);
 	
 	/* force contribution to atom i */
 	v3_scale(&force,&force,-1.0);
@@ -1302,6 +1306,8 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 #endif
 		
 		}
+
+	} // i loop
 		
 #ifdef DEBUG
 	//printf("\n\n");
@@ -1310,8 +1316,6 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 	printf("\n\n");
 #endif
 
-	}
-
 #ifdef DEBUG
 	//printf("\nATOM 0: %f %f %f\n\n",itom->f.x,itom->f.y,itom->f.z);
 	if(moldyn->time>DSTART&&moldyn->time<DEND) {
@@ -1365,49 +1369,37 @@ int albe_potential_force_calc(t_moldyn *moldyn) {
 
 	}
 
-	i=0;
-	while(i<count) {
-
-		/* start threads */
-		for(j=0;j<MAX_THREADS;j++) {
-
-			/* break if all atoms are processed */
-			if(j+i==count)
-				break;
-
-			/* prepare thread data */
-			pft_data[j].moldyn=moldyn;
-			pft_data[j].i=j+i;
+	/* start threads */
+	for(j=0;j<MAX_THREADS;j++) {
 
-			ret=pthread_create(&(pft_thread[j]),NULL,
-                                           potential_force_thread,
-                                           &(pft_data[j]));
-			if(ret)  {
-				perror("[albe fast] pf thread create");
-				return ret;
-			}
+		/* prepare thread data */
+		pft_data[j].moldyn=moldyn;
+		pft_data[j].start=j*(count/MAX_THREADS);
+		if(j==MAX_THREADS-1) {
+			pft_data[j].end=count;
 		}
-
-		//printf("threads created! %d\n",j);
-
-		/* join threads */
-		for(j=0;j<MAX_THREADS;j++) {
-
-			if(j+i==count)
-				break;
-
-			ret=pthread_join(pft_thread[j],NULL);
-			if(ret) {
-				perror("[albe fast] pf thread join");
-				return ret;
-			}
+		else {
+			pft_data[j].end=pft_data[j].start;
+			pft_data[j].end+=count/MAX_THREADS;
 		}
 
-		/* increment counter */
-		i+=MAX_THREADS;
+		ret=pthread_create(&(pft_thread[j]),NULL,
+                                   potential_force_thread,
+                                   &(pft_data[j]));
+		if(ret)  {
+			perror("[albe fast] pf thread create");
+			return ret;
+		}
+	}
 
-		//printf("threads joined! -> %d\n",i);
+	/* join threads */
+	for(j=0;j<MAX_THREADS;j++) {
 
+		ret=pthread_join(pft_thread[j],NULL);
+		if(ret) {
+			perror("[albe fast] pf thread join");
+			return ret;
+		}
 	}
 
 	/* some postprocessing */
@@ -1427,8 +1419,6 @@ int albe_potential_force_calc(t_moldyn *moldyn) {
 			       i);
 	}
 
-	pthread_exit(NULL);
-
 	return 0;
 }