pthread imp started for orig albe (more easier in the beginning)

[physik/posic.git] / moldyn.c

diff --git a/moldyn.c b/moldyn.c
index 3ac0a2d..8d50a69 100644 (file)
--- a/moldyn.c
+++ b/moldyn.c
@@ -23,6 +23,10 @@
 #include <omp.h>
 #endif
 
+#ifdef PTHREADS
+#include <pthread.h>
+#endif
+
 #include "moldyn.h"
 #include "report/report.h"
 
@@ -1620,6 +1624,17 @@ int moldyn_integrate(t_moldyn *moldyn) {
        struct timeval t1,t2;
        //double tp;
 
+#ifdef PTHREADS
+       u8 first,change;
+       pthread_t io_thread;
+       int ret;
+       t_moldyn md_copy;
+       t_atom *atom_copy;
+
+       first=1;
+       change=0;
+#endif
+
        sched=&(moldyn->schedule);
        atom=moldyn->atom;
 
@@ -1668,6 +1683,16 @@ int moldyn_integrate(t_moldyn *moldyn) {
        /* debugging, ignore */
        moldyn->debug=0;
 
+       /* zero & init moldyn copy */
+#ifdef PTHREADS
+       memset(&md_copy,0,sizeof(t_moldyn));
+       atom_copy=malloc(moldyn->count*sizeof(t_atom));
+       if(atom_copy==NULL) {
+               perror("[moldyn] malloc atom copy (init)");
+               return -1;
+       }
+#endif
+
        /* tell the world */
        printf("[moldyn] integration start, go get a coffee ...\n");
 
@@ -1752,7 +1777,7 @@ int moldyn_integrate(t_moldyn *moldyn) {
                }
                if(s) {
                        if(!(moldyn->total_steps%s)) {
-                               snprintf(dir,128,"%s/s-%07.f.save",
+                               snprintf(dir,128,"%s/s-%08.f.save",
                                         moldyn->vlsdir,moldyn->time);
                                fd=open(dir,O_WRONLY|O_TRUNC|O_CREAT,
                                        S_IRUSR|S_IWUSR);
@@ -1767,12 +1792,41 @@ int moldyn_integrate(t_moldyn *moldyn) {
                }
                if(a) {
                        if(!(moldyn->total_steps%a)) {
+#ifdef PTHREADS
+       /* check whether thread has not terminated yet */
+       if(!first) {
+               ret=pthread_join(io_thread,NULL);
+       }
+       first=0;
+       /* prepare and start thread */
+       if(moldyn->count!=md_copy.count) {
+               free(atom_copy);
+               change=1;
+       }
+       memcpy(&md_copy,moldyn,sizeof(t_moldyn));
+       if(change) {
+               atom_copy=malloc(moldyn->count*sizeof(t_atom));
+               if(atom_copy==NULL) {
+                       perror("[moldyn] malloc atom copy (change)");
+                       return -1;
+               }
+       }
+       md_copy.atom=atom_copy;
+       memcpy(atom_copy,moldyn->atom,moldyn->count*sizeof(t_atom));
+       change=0;
+       ret=pthread_create(&io_thread,NULL,visual_atoms,&md_copy);
+       if(ret) {
+               perror("[moldyn] create visual atoms thread\n");
+               return -1;
+       }
+#else
                                visual_atoms(moldyn);
+#endif
                        }
                }
 
                /* display progress */
-               if(!(moldyn->total_steps%10)) {
+               if(!(i%10)) {
                        /* get current time */
                        gettimeofday(&t2,NULL);
 
@@ -1897,6 +1951,11 @@ int potential_force_calc(t_moldyn *moldyn) {
 #endif
        u8 bc_ij,bc_ik;
        int dnlc;
+#ifdef PTHREADS
+       int ret;
+       pthread_t kthread[27];
+       t_kdata kdata[27];
+#endif
 
        count=moldyn->count;
        itom=moldyn->atom;
@@ -1905,6 +1964,10 @@ int potential_force_calc(t_moldyn *moldyn) {
        atom=moldyn->atom;
 #endif
 
+#ifdef PTHREADS
+       memset(kdata,0,27*sizeof(t_kdata));
+#endif
+
        /* reset energy */
        moldyn->energy=0.0;
 
@@ -2073,7 +2136,9 @@ int potential_force_calc(t_moldyn *moldyn) {
                                        continue;
                        
                                /* first loop over atoms k */
+#ifndef PTHREADS
                                if(moldyn->func3b_k1) {
+#endif
 
                                for(k=0;k<27;k++) {
 
@@ -2112,11 +2177,25 @@ int potential_force_calc(t_moldyn *moldyn) {
                                                if(ktom==&(itom[i]))
                                                        continue;
 
+#ifdef PTHREADS
+                                               kdata[k].moldyn=moldyn;
+                                               kdata[k].ai=&(itom[i]);
+                                               kdata[k].aj=jtom;
+                                               kdata[k].ak=ktom;
+                                               kdata[k].bc=bc_ik;
+       ret=pthread_create(&(kthread[k]),NULL,moldyn->func3b_k1,&(kdata[k]));
+       if(ret) {
+               perror("[moldyn] create k1 thread");
+               return ret;
+       }
+#else
                                                moldyn->func3b_k1(moldyn,
                                                                  &(itom[i]),
                                                                  jtom,
                                                                  ktom,
                                                                  bc_ik|bc_ij);
+#endif
+
 #ifdef STATIC_LISTS
                                        }
 #elif LOWMEM_LISTS
@@ -2128,7 +2207,9 @@ int potential_force_calc(t_moldyn *moldyn) {
 
                                }
 
+#ifndef PTHREADS
                                }
+#endif
 
                                if(moldyn->func3b_j2)
                                        moldyn->func3b_j2(moldyn,
@@ -2919,7 +3000,11 @@ int visual_bonds_process(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,
        return 0;
 }
 
+#ifdef PTHREADS
+void *visual_atoms(void *ptr) {
+#else
 int visual_atoms(t_moldyn *moldyn) {
+#endif
 
        int i;
        char file[128+64];
@@ -2928,6 +3013,11 @@ int visual_atoms(t_moldyn *moldyn) {
        t_visual *v;
        t_atom *atom;
        t_vb vb;
+#ifdef PTHREADS
+       t_moldyn *moldyn;
+
+       moldyn=ptr;
+#endif
 
        v=&(moldyn->vis);
        dim.x=v->dim.x;
@@ -2937,17 +3027,19 @@ int visual_atoms(t_moldyn *moldyn) {
 
        help=(dim.x+dim.y);
 
-       sprintf(file,"%s/atomic_conf_%07.f.xyz",v->fb,moldyn->time);
+       sprintf(file,"%s/atomic_conf_%08.f.xyz",v->fb,moldyn->time);
        vb.fd=open(file,O_WRONLY|O_CREAT|O_TRUNC,S_IRUSR|S_IWUSR);
        if(vb.fd<0) {
                perror("open visual save file fd");
+#ifndef PTHREADS
                return -1;
+#endif
        }
 
        /* write the actual data file */
 
        // povray header
-       dprintf(vb.fd,"# [P] %d %07.f <%f,%f,%f>\n",
+       dprintf(vb.fd,"# [P] %d %08.f <%f,%f,%f>\n",
                moldyn->count,moldyn->time,help/40.0,help/40.0,-0.8*help);
 
        // atomic configuration
@@ -3007,8 +3099,15 @@ int visual_atoms(t_moldyn *moldyn) {
 
        close(vb.fd);
 
+#ifdef PTHREADS
+       pthread_exit(NULL);
+
+}
+#else
+
        return 0;
 }
+#endif
 
 /*
  * fpu cntrol functions