/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
- *
+ *
* This source code is part of
- *
+ *
* G R O M A C S
- *
+ *
* GROningen MAchine for Chemical Simulations
- *
+ *
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
- *
+ *
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
- *
+ *
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
- *
+ *
* For more info, check our website at http://www.gromacs.org
- *
+ *
* And Hey:
* GROningen Mixture of Alchemy and Childrens' Stories
*/
#endif
-/* The source code in this file should be thread-safe.
+/* The source code in this file should be thread-safe.
Please keep it that way. */
gmx_bool gmx_mpi_initialized(void)
{
- int n;
+ int n;
#ifndef GMX_MPI
- return 0;
+ return 0;
#else
- MPI_Initialized(&n);
-
- return n;
+ MPI_Initialized(&n);
+
+ return n;
#endif
}
-int gmx_setup(int *argc,char **argv,int *nnodes)
+int gmx_setup(int *argc, char **argv, int *nnodes)
{
#ifndef GMX_MPI
- gmx_call("gmx_setup");
- return 0;
+ gmx_call("gmx_setup");
+ return 0;
#else
- char buf[256];
- int resultlen; /* actual length of node name */
- int i,flag;
- int mpi_num_nodes;
- int mpi_my_rank;
- char mpi_hostname[MPI_MAX_PROCESSOR_NAME];
-
- /* Call the MPI routines */
+ char buf[256];
+ int resultlen; /* actual length of node name */
+ int i, flag;
+ int mpi_num_nodes;
+ int mpi_my_rank;
+ char mpi_hostname[MPI_MAX_PROCESSOR_NAME];
+
+ /* Call the MPI routines */
#ifdef GMX_LIB_MPI
#ifdef GMX_FAHCORE
- (void) fah_MPI_Init(argc,&argv);
+ (void) fah_MPI_Init(argc, &argv);
#else
- (void) MPI_Init(argc,&argv);
+ (void) MPI_Init(argc, &argv);
#endif
#endif
- (void) MPI_Comm_size( MPI_COMM_WORLD, &mpi_num_nodes );
- (void) MPI_Comm_rank( MPI_COMM_WORLD, &mpi_my_rank );
- (void) MPI_Get_processor_name( mpi_hostname, &resultlen );
-
-#ifdef GMX_LIB_MPI
- if (debug)
- {
- fprintf(debug,"NNODES=%d, MYRANK=%d, HOSTNAME=%s\n",
- mpi_num_nodes,mpi_my_rank,mpi_hostname);
- }
+ (void) MPI_Comm_size( MPI_COMM_WORLD, &mpi_num_nodes );
+ (void) MPI_Comm_rank( MPI_COMM_WORLD, &mpi_my_rank );
+ (void) MPI_Get_processor_name( mpi_hostname, &resultlen );
+
+#ifdef GMX_LIB_MPI
+ if (debug)
+ {
+ fprintf(debug, "NNODES=%d, MYRANK=%d, HOSTNAME=%s\n",
+ mpi_num_nodes, mpi_my_rank, mpi_hostname);
+ }
#endif
-
- *nnodes=mpi_num_nodes;
-
- return mpi_my_rank;
+
+ *nnodes = mpi_num_nodes;
+
+ return mpi_my_rank;
#endif
}
int gmx_node_num(void)
{
#ifndef GMX_MPI
- return 1;
+ return 1;
#else
- int i;
- (void) MPI_Comm_size(MPI_COMM_WORLD, &i);
- return i;
+ int i;
+ (void) MPI_Comm_size(MPI_COMM_WORLD, &i);
+ return i;
#endif
}
int gmx_node_rank(void)
{
#ifndef GMX_MPI
- return 0;
+ return 0;
#else
- int i;
- (void) MPI_Comm_rank(MPI_COMM_WORLD, &i);
- return i;
+ int i;
+ (void) MPI_Comm_rank(MPI_COMM_WORLD, &i);
+ return i;
#endif
}
int gmx_hostname_num()
{
#ifndef GMX_MPI
- return 0;
+ return 0;
#else
#ifdef GMX_THREAD_MPI
- /* thread-MPI currently puts the thread number in the process name,
- * we might want to change this, as this is inconsistent with what
- * most MPI implementations would do when running on a single node.
- */
- return 0;
+ /* thread-MPI currently puts the thread number in the process name,
+ * we might want to change this, as this is inconsistent with what
+ * most MPI implementations would do when running on a single node.
+ */
+ return 0;
#else
- int resultlen,hostnum,i,j;
- char mpi_hostname[MPI_MAX_PROCESSOR_NAME],hostnum_str[MPI_MAX_PROCESSOR_NAME];
-
- MPI_Get_processor_name(mpi_hostname,&resultlen);
- /* This procedure can only differentiate nodes with host names
- * that end on unique numbers.
- */
- i = 0;
- j = 0;
- /* Only parse the host name up to the first dot */
- while(i < resultlen && mpi_hostname[i] != '.') {
- if (isdigit(mpi_hostname[i])) {
- hostnum_str[j++] = mpi_hostname[i];
- }
- i++;
- }
- hostnum_str[j] = '\0';
- if (j == 0) {
- hostnum = 0;
- } else {
- /* Use only the last 9 decimals, so we don't overflow an int */
- hostnum = strtol(hostnum_str + max(0,j-9), NULL, 10);
- }
-
- if (debug) {
- fprintf(debug,"In gmx_setup_nodecomm: hostname '%s', hostnum %d\n",
- mpi_hostname,hostnum);
- }
- return hostnum;
+ int resultlen, hostnum, i, j;
+ char mpi_hostname[MPI_MAX_PROCESSOR_NAME], hostnum_str[MPI_MAX_PROCESSOR_NAME];
+
+ MPI_Get_processor_name(mpi_hostname, &resultlen);
+ /* This procedure can only differentiate nodes with host names
+ * that end on unique numbers.
+ */
+ i = 0;
+ j = 0;
+ /* Only parse the host name up to the first dot */
+ while (i < resultlen && mpi_hostname[i] != '.')
+ {
+ if (isdigit(mpi_hostname[i]))
+ {
+ hostnum_str[j++] = mpi_hostname[i];
+ }
+ i++;
+ }
+ hostnum_str[j] = '\0';
+ if (j == 0)
+ {
+ hostnum = 0;
+ }
+ else
+ {
+ /* Use only the last 9 decimals, so we don't overflow an int */
+ hostnum = strtol(hostnum_str + max(0, j-9), NULL, 10);
+ }
+
+ if (debug)
+ {
+ fprintf(debug, "In gmx_setup_nodecomm: hostname '%s', hostnum %d\n",
+ mpi_hostname, hostnum);
+ }
+ return hostnum;
#endif
#endif
}
-void gmx_setup_nodecomm(FILE *fplog,t_commrec *cr)
+void gmx_setup_nodecomm(FILE *fplog, t_commrec *cr)
{
gmx_nodecomm_t *nc;
- int n,rank,hostnum,ng,ni;
+ int n, rank, hostnum, ng, ni;
/* Many MPI implementations do not optimize MPI_Allreduce
* (and probably also other global communication calls)
nc->bUse = FALSE;
#ifndef GMX_THREAD_MPI
#ifdef GMX_MPI
- MPI_Comm_size(cr->mpi_comm_mygroup,&n);
- MPI_Comm_rank(cr->mpi_comm_mygroup,&rank);
+ MPI_Comm_size(cr->mpi_comm_mygroup, &n);
+ MPI_Comm_rank(cr->mpi_comm_mygroup, &rank);
hostnum = gmx_hostname_num();
if (debug)
{
- fprintf(debug,"In gmx_setup_nodecomm: splitting communicator of size %d\n",n);
+ fprintf(debug, "In gmx_setup_nodecomm: splitting communicator of size %d\n", n);
}
/* The intra-node communicator, split on node number */
- MPI_Comm_split(cr->mpi_comm_mygroup,hostnum,rank,&nc->comm_intra);
- MPI_Comm_rank(nc->comm_intra,&nc->rank_intra);
+ MPI_Comm_split(cr->mpi_comm_mygroup, hostnum, rank, &nc->comm_intra);
+ MPI_Comm_rank(nc->comm_intra, &nc->rank_intra);
if (debug)
{
- fprintf(debug,"In gmx_setup_nodecomm: node rank %d rank_intra %d\n",
- rank,nc->rank_intra);
+ fprintf(debug, "In gmx_setup_nodecomm: node rank %d rank_intra %d\n",
+ rank, nc->rank_intra);
}
/* The inter-node communicator, split on rank_intra.
* We actually only need the one for rank=0,
* but it is easier to create them all.
*/
- MPI_Comm_split(cr->mpi_comm_mygroup,nc->rank_intra,rank,&nc->comm_inter);
+ MPI_Comm_split(cr->mpi_comm_mygroup, nc->rank_intra, rank, &nc->comm_inter);
/* Check if this really created two step communication */
- MPI_Comm_size(nc->comm_inter,&ng);
- MPI_Comm_size(nc->comm_intra,&ni);
+ MPI_Comm_size(nc->comm_inter, &ng);
+ MPI_Comm_size(nc->comm_intra, &ni);
if (debug)
{
- fprintf(debug,"In gmx_setup_nodecomm: groups %d, my group size %d\n",
- ng,ni);
+ fprintf(debug, "In gmx_setup_nodecomm: groups %d, my group size %d\n",
+ ng, ni);
}
if (getenv("GMX_NO_NODECOMM") == NULL &&
nc->bUse = TRUE;
if (fplog)
{
- fprintf(fplog,"Using two step summing over %d groups of on average %.1f processes\n\n",
- ng,(real)n/(real)ng);
+ fprintf(fplog, "Using two step summing over %d groups of on average %.1f processes\n\n",
+ ng, (real)n/(real)ng);
}
if (nc->rank_intra > 0)
{
MPI_Comm_free(&nc->comm_intra);
if (debug)
{
- fprintf(debug,"In gmx_setup_nodecomm: not unsing separate inter- and intra-node communicators.\n");
+ fprintf(debug, "In gmx_setup_nodecomm: not unsing separate inter- and intra-node communicators.\n");
}
}
#endif
int nrank_world, rank_world;
int i, mynum, *num, *num_s, *num_pp, *num_pp_s;
- MPI_Comm_size(MPI_COMM_WORLD,&nrank_world);
- MPI_Comm_rank(MPI_COMM_WORLD,&rank_world);
+ MPI_Comm_size(MPI_COMM_WORLD, &nrank_world);
+ MPI_Comm_rank(MPI_COMM_WORLD, &rank_world);
/* Get the node number from the hostname to identify the nodes */
mynum = gmx_hostname_num();
rank_intranode = 0;
nrank_pp_intranode = 0;
rank_pp_intranode = 0;
- for(i=0; i<nrank_world; i++)
+ for (i = 0; i < nrank_world; i++)
{
if (num[i] == mynum)
{
void gmx_barrier(const t_commrec *cr)
{
#ifndef GMX_MPI
- gmx_call("gmx_barrier");
+ gmx_call("gmx_barrier");
#else
- MPI_Barrier(cr->mpi_comm_mygroup);
+ MPI_Barrier(cr->mpi_comm_mygroup);
#endif
}
-void gmx_abort(int noderank,int nnodes,int errorno)
+void gmx_abort(int noderank, int nnodes, int errorno)
{
#ifndef GMX_MPI
- gmx_call("gmx_abort");
+ gmx_call("gmx_abort");
#else
#ifdef GMX_THREAD_MPI
- fprintf(stderr,"Halting program %s\n",ShortProgram());
- thanx(stderr);
- exit(1);
+ fprintf(stderr, "Halting program %s\n", ShortProgram());
+ thanx(stderr);
+ exit(1);
#else
- if (nnodes > 1)
- {
- fprintf(stderr,"Halting parallel program %s on CPU %d out of %d\n",
- ShortProgram(),noderank,nnodes);
- }
- else
- {
- fprintf(stderr,"Halting program %s\n",ShortProgram());
- }
+ if (nnodes > 1)
+ {
+ fprintf(stderr, "Halting parallel program %s on CPU %d out of %d\n",
+ ShortProgram(), noderank, nnodes);
+ }
+ else
+ {
+ fprintf(stderr, "Halting program %s\n", ShortProgram());
+ }
- thanx(stderr);
- MPI_Abort(MPI_COMM_WORLD,errorno);
- exit(1);
+ thanx(stderr);
+ MPI_Abort(MPI_COMM_WORLD, errorno);
+ exit(1);
#endif
#endif
}
-void gmx_bcast(int nbytes,void *b,const t_commrec *cr)
+void gmx_bcast(int nbytes, void *b, const t_commrec *cr)
{
#ifndef GMX_MPI
- gmx_call("gmx_bast");
+ gmx_call("gmx_bast");
#else
- MPI_Bcast(b,nbytes,MPI_BYTE,MASTERRANK(cr),cr->mpi_comm_mygroup);
+ MPI_Bcast(b, nbytes, MPI_BYTE, MASTERRANK(cr), cr->mpi_comm_mygroup);
#endif
}
-void gmx_bcast_sim(int nbytes,void *b,const t_commrec *cr)
+void gmx_bcast_sim(int nbytes, void *b, const t_commrec *cr)
{
#ifndef GMX_MPI
- gmx_call("gmx_bast");
+ gmx_call("gmx_bast");
#else
- MPI_Bcast(b,nbytes,MPI_BYTE,MASTERRANK(cr),cr->mpi_comm_mysim);
+ MPI_Bcast(b, nbytes, MPI_BYTE, MASTERRANK(cr), cr->mpi_comm_mysim);
#endif
}
-void gmx_sumd(int nr,double r[],const t_commrec *cr)
+void gmx_sumd(int nr, double r[], const t_commrec *cr)
{
#ifndef GMX_MPI
gmx_call("gmx_sumd");
#else
#if defined(MPI_IN_PLACE_EXISTS) || defined(GMX_THREAD_MPI)
- if (cr->nc.bUse) {
+ if (cr->nc.bUse)
+ {
if (cr->nc.rank_intra == 0)
{
/* Use two step summing. */
- MPI_Reduce(MPI_IN_PLACE,r,nr,MPI_DOUBLE,MPI_SUM,0,
+ MPI_Reduce(MPI_IN_PLACE, r, nr, MPI_DOUBLE, MPI_SUM, 0,
cr->nc.comm_intra);
/* Sum the roots of the internal (intra) buffers. */
- MPI_Allreduce(MPI_IN_PLACE,r,nr,MPI_DOUBLE,MPI_SUM,
+ MPI_Allreduce(MPI_IN_PLACE, r, nr, MPI_DOUBLE, MPI_SUM,
cr->nc.comm_inter);
}
else
{
/* This is here because of the silly MPI specification
that MPI_IN_PLACE should be put in sendbuf instead of recvbuf */
- MPI_Reduce(r,NULL,nr,MPI_DOUBLE,MPI_SUM,0,cr->nc.comm_intra);
+ MPI_Reduce(r, NULL, nr, MPI_DOUBLE, MPI_SUM, 0, cr->nc.comm_intra);
}
- MPI_Bcast(r,nr,MPI_DOUBLE,0,cr->nc.comm_intra);
- }
- else
+ MPI_Bcast(r, nr, MPI_DOUBLE, 0, cr->nc.comm_intra);
+ }
+ else
{
- MPI_Allreduce(MPI_IN_PLACE,r,nr,MPI_DOUBLE,MPI_SUM,
+ MPI_Allreduce(MPI_IN_PLACE, r, nr, MPI_DOUBLE, MPI_SUM,
cr->mpi_comm_mygroup);
}
#else
int i;
- if (nr > cr->mpb->dbuf_alloc) {
+ if (nr > cr->mpb->dbuf_alloc)
+ {
cr->mpb->dbuf_alloc = nr;
- srenew(cr->mpb->dbuf,cr->mpb->dbuf_alloc);
+ srenew(cr->mpb->dbuf, cr->mpb->dbuf_alloc);
}
- if (cr->nc.bUse) {
+ if (cr->nc.bUse)
+ {
/* Use two step summing */
- MPI_Allreduce(r,cr->mpb->dbuf,nr,MPI_DOUBLE,MPI_SUM,cr->nc.comm_intra);
- if (cr->nc.rank_intra == 0) {
+ MPI_Allreduce(r, cr->mpb->dbuf, nr, MPI_DOUBLE, MPI_SUM, cr->nc.comm_intra);
+ if (cr->nc.rank_intra == 0)
+ {
/* Sum with the buffers reversed */
- MPI_Allreduce(cr->mpb->dbuf,r,nr,MPI_DOUBLE,MPI_SUM,
+ MPI_Allreduce(cr->mpb->dbuf, r, nr, MPI_DOUBLE, MPI_SUM,
cr->nc.comm_inter);
}
- MPI_Bcast(r,nr,MPI_DOUBLE,0,cr->nc.comm_intra);
- } else {
- MPI_Allreduce(r,cr->mpb->dbuf,nr,MPI_DOUBLE,MPI_SUM,
+ MPI_Bcast(r, nr, MPI_DOUBLE, 0, cr->nc.comm_intra);
+ }
+ else
+ {
+ MPI_Allreduce(r, cr->mpb->dbuf, nr, MPI_DOUBLE, MPI_SUM,
cr->mpi_comm_mygroup);
- for(i=0; i<nr; i++)
+ for (i = 0; i < nr; i++)
+ {
r[i] = cr->mpb->dbuf[i];
+ }
}
#endif
#endif
}
-void gmx_sumf(int nr,float r[],const t_commrec *cr)
+void gmx_sumf(int nr, float r[], const t_commrec *cr)
{
#ifndef GMX_MPI
gmx_call("gmx_sumf");
#else
#if defined(MPI_IN_PLACE_EXISTS) || defined(GMX_THREAD_MPI)
- if (cr->nc.bUse) {
+ if (cr->nc.bUse)
+ {
/* Use two step summing. */
if (cr->nc.rank_intra == 0)
{
- MPI_Reduce(MPI_IN_PLACE,r,nr,MPI_FLOAT,MPI_SUM,0,
+ MPI_Reduce(MPI_IN_PLACE, r, nr, MPI_FLOAT, MPI_SUM, 0,
cr->nc.comm_intra);
/* Sum the roots of the internal (intra) buffers */
- MPI_Allreduce(MPI_IN_PLACE,r,nr,MPI_FLOAT,MPI_SUM,
+ MPI_Allreduce(MPI_IN_PLACE, r, nr, MPI_FLOAT, MPI_SUM,
cr->nc.comm_inter);
}
else
{
/* This is here because of the silly MPI specification
that MPI_IN_PLACE should be put in sendbuf instead of recvbuf */
- MPI_Reduce(r,NULL,nr,MPI_FLOAT,MPI_SUM,0,cr->nc.comm_intra);
+ MPI_Reduce(r, NULL, nr, MPI_FLOAT, MPI_SUM, 0, cr->nc.comm_intra);
}
- MPI_Bcast(r,nr,MPI_FLOAT,0,cr->nc.comm_intra);
- }
- else
+ MPI_Bcast(r, nr, MPI_FLOAT, 0, cr->nc.comm_intra);
+ }
+ else
{
- MPI_Allreduce(MPI_IN_PLACE,r,nr,MPI_FLOAT,MPI_SUM,cr->mpi_comm_mygroup);
+ MPI_Allreduce(MPI_IN_PLACE, r, nr, MPI_FLOAT, MPI_SUM, cr->mpi_comm_mygroup);
}
#else
int i;
- if (nr > cr->mpb->fbuf_alloc) {
+ if (nr > cr->mpb->fbuf_alloc)
+ {
cr->mpb->fbuf_alloc = nr;
- srenew(cr->mpb->fbuf,cr->mpb->fbuf_alloc);
+ srenew(cr->mpb->fbuf, cr->mpb->fbuf_alloc);
}
- if (cr->nc.bUse) {
+ if (cr->nc.bUse)
+ {
/* Use two step summing */
- MPI_Allreduce(r,cr->mpb->fbuf,nr,MPI_FLOAT,MPI_SUM,cr->nc.comm_intra);
- if (cr->nc.rank_intra == 0) {
+ MPI_Allreduce(r, cr->mpb->fbuf, nr, MPI_FLOAT, MPI_SUM, cr->nc.comm_intra);
+ if (cr->nc.rank_intra == 0)
+ {
/* Sum with the buffers reversed */
- MPI_Allreduce(cr->mpb->fbuf,r,nr,MPI_FLOAT,MPI_SUM,
+ MPI_Allreduce(cr->mpb->fbuf, r, nr, MPI_FLOAT, MPI_SUM,
cr->nc.comm_inter);
}
- MPI_Bcast(r,nr,MPI_FLOAT,0,cr->nc.comm_intra);
- } else {
- MPI_Allreduce(r,cr->mpb->fbuf,nr,MPI_FLOAT,MPI_SUM,
+ MPI_Bcast(r, nr, MPI_FLOAT, 0, cr->nc.comm_intra);
+ }
+ else
+ {
+ MPI_Allreduce(r, cr->mpb->fbuf, nr, MPI_FLOAT, MPI_SUM,
cr->mpi_comm_mygroup);
- for(i=0; i<nr; i++)
+ for (i = 0; i < nr; i++)
+ {
r[i] = cr->mpb->fbuf[i];
+ }
}
#endif
#endif
}
-void gmx_sumi(int nr,int r[],const t_commrec *cr)
+void gmx_sumi(int nr, int r[], const t_commrec *cr)
{
#ifndef GMX_MPI
gmx_call("gmx_sumi");
#else
#if defined(MPI_IN_PLACE_EXISTS) || defined(GMX_THREAD_MPI)
- if (cr->nc.bUse) {
+ if (cr->nc.bUse)
+ {
/* Use two step summing */
- if (cr->nc.rank_intra == 0)
+ if (cr->nc.rank_intra == 0)
{
- MPI_Reduce(MPI_IN_PLACE,r,nr,MPI_INT,MPI_SUM,0,cr->nc.comm_intra);
+ MPI_Reduce(MPI_IN_PLACE, r, nr, MPI_INT, MPI_SUM, 0, cr->nc.comm_intra);
/* Sum with the buffers reversed */
- MPI_Allreduce(MPI_IN_PLACE,r,nr,MPI_INT,MPI_SUM,cr->nc.comm_inter);
+ MPI_Allreduce(MPI_IN_PLACE, r, nr, MPI_INT, MPI_SUM, cr->nc.comm_inter);
}
else
{
/* This is here because of the silly MPI specification
that MPI_IN_PLACE should be put in sendbuf instead of recvbuf */
- MPI_Reduce(r,NULL,nr,MPI_INT,MPI_SUM,0,cr->nc.comm_intra);
+ MPI_Reduce(r, NULL, nr, MPI_INT, MPI_SUM, 0, cr->nc.comm_intra);
}
- MPI_Bcast(r,nr,MPI_INT,0,cr->nc.comm_intra);
- }
- else
+ MPI_Bcast(r, nr, MPI_INT, 0, cr->nc.comm_intra);
+ }
+ else
{
- MPI_Allreduce(MPI_IN_PLACE,r,nr,MPI_INT,MPI_SUM,cr->mpi_comm_mygroup);
+ MPI_Allreduce(MPI_IN_PLACE, r, nr, MPI_INT, MPI_SUM, cr->mpi_comm_mygroup);
}
#else
int i;
- if (nr > cr->mpb->ibuf_alloc) {
+ if (nr > cr->mpb->ibuf_alloc)
+ {
cr->mpb->ibuf_alloc = nr;
- srenew(cr->mpb->ibuf,cr->mpb->ibuf_alloc);
+ srenew(cr->mpb->ibuf, cr->mpb->ibuf_alloc);
}
- if (cr->nc.bUse) {
+ if (cr->nc.bUse)
+ {
/* Use two step summing */
- MPI_Allreduce(r,cr->mpb->ibuf,nr,MPI_INT,MPI_SUM,cr->nc.comm_intra);
- if (cr->nc.rank_intra == 0) {
+ MPI_Allreduce(r, cr->mpb->ibuf, nr, MPI_INT, MPI_SUM, cr->nc.comm_intra);
+ if (cr->nc.rank_intra == 0)
+ {
/* Sum with the buffers reversed */
- MPI_Allreduce(cr->mpb->ibuf,r,nr,MPI_INT,MPI_SUM,cr->nc.comm_inter);
+ MPI_Allreduce(cr->mpb->ibuf, r, nr, MPI_INT, MPI_SUM, cr->nc.comm_inter);
}
- MPI_Bcast(r,nr,MPI_INT,0,cr->nc.comm_intra);
- } else {
- MPI_Allreduce(r,cr->mpb->ibuf,nr,MPI_INT,MPI_SUM,cr->mpi_comm_mygroup);
- for(i=0; i<nr; i++)
+ MPI_Bcast(r, nr, MPI_INT, 0, cr->nc.comm_intra);
+ }
+ else
+ {
+ MPI_Allreduce(r, cr->mpb->ibuf, nr, MPI_INT, MPI_SUM, cr->mpi_comm_mygroup);
+ for (i = 0; i < nr; i++)
+ {
r[i] = cr->mpb->ibuf[i];
+ }
}
#endif
#endif
}
-void gmx_sumli(int nr,gmx_large_int_t r[],const t_commrec *cr)
+void gmx_sumli(int nr, gmx_large_int_t r[], const t_commrec *cr)
{
#ifndef GMX_MPI
gmx_call("gmx_sumli");
#else
#if defined(MPI_IN_PLACE_EXISTS) || defined(GMX_THREAD_MPI)
- if (cr->nc.bUse) {
+ if (cr->nc.bUse)
+ {
/* Use two step summing */
- if (cr->nc.rank_intra == 0)
+ if (cr->nc.rank_intra == 0)
{
- MPI_Reduce(MPI_IN_PLACE,r,nr,GMX_MPI_LARGE_INT,MPI_SUM,0,
+ MPI_Reduce(MPI_IN_PLACE, r, nr, GMX_MPI_LARGE_INT, MPI_SUM, 0,
cr->nc.comm_intra);
/* Sum with the buffers reversed */
- MPI_Allreduce(MPI_IN_PLACE,r,nr,GMX_MPI_LARGE_INT,MPI_SUM,
+ MPI_Allreduce(MPI_IN_PLACE, r, nr, GMX_MPI_LARGE_INT, MPI_SUM,
cr->nc.comm_inter);
}
else
{
/* This is here because of the silly MPI specification
that MPI_IN_PLACE should be put in sendbuf instead of recvbuf */
- MPI_Reduce(r,NULL,nr,GMX_MPI_LARGE_INT,MPI_SUM,0,cr->nc.comm_intra);
+ MPI_Reduce(r, NULL, nr, GMX_MPI_LARGE_INT, MPI_SUM, 0, cr->nc.comm_intra);
}
- MPI_Bcast(r,nr,GMX_MPI_LARGE_INT,0,cr->nc.comm_intra);
- }
- else
+ MPI_Bcast(r, nr, GMX_MPI_LARGE_INT, 0, cr->nc.comm_intra);
+ }
+ else
{
- MPI_Allreduce(MPI_IN_PLACE,r,nr,GMX_MPI_LARGE_INT,MPI_SUM,cr->mpi_comm_mygroup);
+ MPI_Allreduce(MPI_IN_PLACE, r, nr, GMX_MPI_LARGE_INT, MPI_SUM, cr->mpi_comm_mygroup);
}
#else
int i;
- if (nr > cr->mpb->libuf_alloc) {
+ if (nr > cr->mpb->libuf_alloc)
+ {
cr->mpb->libuf_alloc = nr;
- srenew(cr->mpb->libuf,cr->mpb->libuf_alloc);
+ srenew(cr->mpb->libuf, cr->mpb->libuf_alloc);
}
- if (cr->nc.bUse) {
+ if (cr->nc.bUse)
+ {
/* Use two step summing */
- MPI_Allreduce(r,cr->mpb->libuf,nr,GMX_MPI_LARGE_INT,MPI_SUM,
+ MPI_Allreduce(r, cr->mpb->libuf, nr, GMX_MPI_LARGE_INT, MPI_SUM,
cr->nc.comm_intra);
- if (cr->nc.rank_intra == 0) {
+ if (cr->nc.rank_intra == 0)
+ {
/* Sum with the buffers reversed */
- MPI_Allreduce(cr->mpb->libuf,r,nr,GMX_MPI_LARGE_INT,MPI_SUM,
+ MPI_Allreduce(cr->mpb->libuf, r, nr, GMX_MPI_LARGE_INT, MPI_SUM,
cr->nc.comm_inter);
}
- MPI_Bcast(r,nr,GMX_MPI_LARGE_INT,0,cr->nc.comm_intra);
- } else {
- MPI_Allreduce(r,cr->mpb->libuf,nr,GMX_MPI_LARGE_INT,MPI_SUM,
+ MPI_Bcast(r, nr, GMX_MPI_LARGE_INT, 0, cr->nc.comm_intra);
+ }
+ else
+ {
+ MPI_Allreduce(r, cr->mpb->libuf, nr, GMX_MPI_LARGE_INT, MPI_SUM,
cr->mpi_comm_mygroup);
- for(i=0; i<nr; i++)
+ for (i = 0; i < nr; i++)
+ {
r[i] = cr->mpb->libuf[i];
+ }
}
#endif
#endif
#ifdef GMX_MPI
-void gmx_sumd_comm(int nr,double r[],MPI_Comm mpi_comm)
+void gmx_sumd_comm(int nr, double r[], MPI_Comm mpi_comm)
{
#if defined(MPI_IN_PLACE_EXISTS) || defined(GMX_THREAD_MPI)
- MPI_Allreduce(MPI_IN_PLACE,r,nr,MPI_DOUBLE,MPI_SUM,mpi_comm);
+ MPI_Allreduce(MPI_IN_PLACE, r, nr, MPI_DOUBLE, MPI_SUM, mpi_comm);
#else
/* this function is only used in code that is not performance critical,
- (during setup, when comm_rec is not the appropriate communication
+ (during setup, when comm_rec is not the appropriate communication
structure), so this isn't as bad as it looks. */
double *buf;
- int i;
+ int i;
snew(buf, nr);
- MPI_Allreduce(r,buf,nr,MPI_DOUBLE,MPI_SUM,mpi_comm);
- for(i=0; i<nr; i++)
+ MPI_Allreduce(r, buf, nr, MPI_DOUBLE, MPI_SUM, mpi_comm);
+ for (i = 0; i < nr; i++)
+ {
r[i] = buf[i];
+ }
sfree(buf);
#endif
}
#endif
#ifdef GMX_MPI
-void gmx_sumf_comm(int nr,float r[],MPI_Comm mpi_comm)
+void gmx_sumf_comm(int nr, float r[], MPI_Comm mpi_comm)
{
#if defined(MPI_IN_PLACE_EXISTS) || defined(GMX_THREAD_MPI)
- MPI_Allreduce(MPI_IN_PLACE,r,nr,MPI_FLOAT,MPI_SUM,mpi_comm);
+ MPI_Allreduce(MPI_IN_PLACE, r, nr, MPI_FLOAT, MPI_SUM, mpi_comm);
#else
/* this function is only used in code that is not performance critical,
- (during setup, when comm_rec is not the appropriate communication
+ (during setup, when comm_rec is not the appropriate communication
structure), so this isn't as bad as it looks. */
float *buf;
- int i;
+ int i;
snew(buf, nr);
- MPI_Allreduce(r,buf,nr,MPI_FLOAT,MPI_SUM,mpi_comm);
- for(i=0; i<nr; i++)
+ MPI_Allreduce(r, buf, nr, MPI_FLOAT, MPI_SUM, mpi_comm);
+ for (i = 0; i < nr; i++)
+ {
r[i] = buf[i];
+ }
sfree(buf);
#endif
}
#endif
-void gmx_sumd_sim(int nr,double r[],const gmx_multisim_t *ms)
+void gmx_sumd_sim(int nr, double r[], const gmx_multisim_t *ms)
{
#ifndef GMX_MPI
- gmx_call("gmx_sumd_sim");
+ gmx_call("gmx_sumd_sim");
#else
- gmx_sumd_comm(nr,r,ms->mpi_comm_masters);
+ gmx_sumd_comm(nr, r, ms->mpi_comm_masters);
#endif
}
-void gmx_sumf_sim(int nr,float r[],const gmx_multisim_t *ms)
+void gmx_sumf_sim(int nr, float r[], const gmx_multisim_t *ms)
{
#ifndef GMX_MPI
- gmx_call("gmx_sumf_sim");
+ gmx_call("gmx_sumf_sim");
#else
- gmx_sumf_comm(nr,r,ms->mpi_comm_masters);
+ gmx_sumf_comm(nr, r, ms->mpi_comm_masters);
#endif
}
-void gmx_sumi_sim(int nr,int r[], const gmx_multisim_t *ms)
+void gmx_sumi_sim(int nr, int r[], const gmx_multisim_t *ms)
{
#ifndef GMX_MPI
gmx_call("gmx_sumi_sim");
#else
#if defined(MPI_IN_PLACE_EXISTS) || defined(GMX_THREAD_MPI)
- MPI_Allreduce(MPI_IN_PLACE,r,nr,MPI_INT,MPI_SUM,ms->mpi_comm_masters);
+ MPI_Allreduce(MPI_IN_PLACE, r, nr, MPI_INT, MPI_SUM, ms->mpi_comm_masters);
#else
/* this is thread-unsafe, but it will do for now: */
int i;
- if (nr > ms->mpb->ibuf_alloc) {
+ if (nr > ms->mpb->ibuf_alloc)
+ {
ms->mpb->ibuf_alloc = nr;
- srenew(ms->mpb->ibuf,ms->mpb->ibuf_alloc);
+ srenew(ms->mpb->ibuf, ms->mpb->ibuf_alloc);
}
- MPI_Allreduce(r,ms->mpb->ibuf,nr,MPI_INT,MPI_SUM,ms->mpi_comm_masters);
- for(i=0; i<nr; i++)
+ MPI_Allreduce(r, ms->mpb->ibuf, nr, MPI_INT, MPI_SUM, ms->mpi_comm_masters);
+ for (i = 0; i < nr; i++)
+ {
r[i] = ms->mpb->ibuf[i];
+ }
#endif
#endif
}
-void gmx_sumli_sim(int nr,gmx_large_int_t r[], const gmx_multisim_t *ms)
+void gmx_sumli_sim(int nr, gmx_large_int_t r[], const gmx_multisim_t *ms)
{
#ifndef GMX_MPI
gmx_call("gmx_sumli_sim");
#else
#if defined(MPI_IN_PLACE_EXISTS) || defined(GMX_THREAD_MPI)
- MPI_Allreduce(MPI_IN_PLACE,r,nr,GMX_MPI_LARGE_INT,MPI_SUM,
+ MPI_Allreduce(MPI_IN_PLACE, r, nr, GMX_MPI_LARGE_INT, MPI_SUM,
ms->mpi_comm_masters);
#else
/* this is thread-unsafe, but it will do for now: */
int i;
- if (nr > ms->mpb->libuf_alloc) {
+ if (nr > ms->mpb->libuf_alloc)
+ {
ms->mpb->libuf_alloc = nr;
- srenew(ms->mpb->libuf,ms->mpb->libuf_alloc);
+ srenew(ms->mpb->libuf, ms->mpb->libuf_alloc);
}
- MPI_Allreduce(r,ms->mpb->libuf,nr,GMX_MPI_LARGE_INT,MPI_SUM,
+ MPI_Allreduce(r, ms->mpb->libuf, nr, GMX_MPI_LARGE_INT, MPI_SUM,
ms->mpi_comm_masters);
- for(i=0; i<nr; i++)
+ for (i = 0; i < nr; i++)
+ {
r[i] = ms->mpb->libuf[i];
+ }
#endif
#endif
}
/* Compiled without MPI, no MPI finalizing needed */
return;
#else
- int initialized,finalized;
+ int initialized, finalized;
int ret;
MPI_Initialized(&initialized);
MPI_Finalized(&finalized);
if (finalized)
{
- return;
+ return;
}
- /* We sync the processes here to try to avoid problems
- * with buggy MPI implementations that could cause
- * unfinished processes to terminate.
- */
- MPI_Barrier(MPI_COMM_WORLD);
-
- /*
- if (DOMAINDECOMP(cr)) {
- if (cr->npmenodes > 0 || cr->dd->bCartesian)
- MPI_Comm_free(&cr->mpi_comm_mygroup);
- if (cr->dd->bCartesian)
- MPI_Comm_free(&cr->mpi_comm_mysim);
- }
- */
+ /* We sync the processes here to try to avoid problems
+ * with buggy MPI implementations that could cause
+ * unfinished processes to terminate.
+ */
+ MPI_Barrier(MPI_COMM_WORLD);
+
+ /*
+ if (DOMAINDECOMP(cr)) {
+ if (cr->npmenodes > 0 || cr->dd->bCartesian)
+ MPI_Comm_free(&cr->mpi_comm_mygroup);
+ if (cr->dd->bCartesian)
+ MPI_Comm_free(&cr->mpi_comm_mysim);
+ }
+ */
- /* Apparently certain mpich implementations cause problems
- * with MPI_Finalize. In that case comment out MPI_Finalize.
- */
- if (debug)
- fprintf(debug,"Will call MPI_Finalize now\n");
+ /* Apparently certain mpich implementations cause problems
+ * with MPI_Finalize. In that case comment out MPI_Finalize.
+ */
+ if (debug)
+ {
+ fprintf(debug, "Will call MPI_Finalize now\n");
+ }
- ret = MPI_Finalize();
- if (debug)
- fprintf(debug,"Return code from MPI_Finalize = %d\n",ret);
+ ret = MPI_Finalize();
+ if (debug)
+ {
+ fprintf(debug, "Return code from MPI_Finalize = %d\n", ret);
+ }
#endif
}
-
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff