/*
- *
- * 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.
+ * This file is part of the GROMACS molecular simulation package.
+ *
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
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* of the License, or (at your option) any later version.
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*/
#ifndef _network_h
#include <stdio.h>
-#include "types/simple.h"
-#include "types/commrec.h"
-#include "typedefs.h"
-#include "main.h"
-#include "gmx_fatal.h"
+#include "gromacs/utility/basedefinitions.h"
+#include "gromacs/utility/fatalerror.h"
#ifdef __cplusplus
extern "C" {
#endif
-int gmx_setup(int *argc,char **argv,int *nnodes);
-/* Initializes the parallel communication, return the ID of the node */
+struct gmx_domdec_t;
+struct gmx_multisim_t;
+struct t_commrec;
-int gmx_node_num(void);
-/* return the number of nodes in the ring */
+struct t_commrec *init_commrec(void);
+/* Allocate, initialize and return the commrec. */
-int gmx_node_rank(void);
-/* return the rank of the node */
+struct t_commrec *reinitialize_commrec_for_this_thread(const struct t_commrec *cro);
+/* Initialize communication records for thread-parallel simulations.
+ Must be called on all threads before any communication takes place by
+ the individual threads. Copies the original commrec to
+ thread-local versions (a small memory leak results because we don't
+ deallocate the old shared version). */
-int gmx_hostname_num(void);
-/* If the first part of the hostname (up to the first dot) ends with a number, returns this number.
- If the first part of the hostname does not ends in a number (0-9 characters), returns 0.
-*/
+void gmx_fill_commrec_from_mpi(struct t_commrec *cr);
+/* Continues t_commrec construction */
-void gmx_setup_nodecomm(FILE *fplog,t_commrec *cr);
+void gmx_setup_nodecomm(FILE *fplog, struct t_commrec *cr);
/* Sets up fast global communication for clusters with multi-core nodes */
-void gmx_init_intranode_counters(t_commrec *cr);
+void gmx_init_intranode_counters(struct t_commrec *cr);
/* Initializes intra-physical-node MPI process/thread counts and ID. */
-gmx_bool gmx_mpi_initialized(void);
-/* return TRUE when MPI_Init has been called.
- * return FALSE when MPI_Init has not been called OR
- * when GROMACS was compiled without MPI support.
- */
-
-void gmx_barrier(const t_commrec *cr);
+void gmx_barrier(const struct t_commrec *cr);
/* Wait till all processes in cr->mpi_comm_mygroup have reached the barrier */
-void gmx_bcast(int nbytes,void *b,const t_commrec *cr);
+void gmx_bcast(int nbytes, void *b, const struct t_commrec *cr);
/* Broadcast nbytes bytes from the master to cr->mpi_comm_mygroup */
-void gmx_bcast_sim(int nbytes,void *b,const t_commrec *cr);
+void gmx_bcast_sim(int nbytes, void *b, const struct t_commrec *cr);
/* Broadcast nbytes bytes from the sim master to cr->mpi_comm_mysim */
-void gmx_sumi(int nr,int r[],const t_commrec *cr);
+void gmx_sumi(int nr, int r[], const struct t_commrec *cr);
/* Calculate the global sum of an array of ints */
-void gmx_sumli(int nr,gmx_large_int_t r[],const t_commrec *cr);
+void gmx_sumli(int nr, gmx_int64_t r[], const struct t_commrec *cr);
/* Calculate the global sum of an array of large ints */
-void gmx_sumf(int nr,float r[],const t_commrec *cr);
+void gmx_sumf(int nr, float r[], const struct t_commrec *cr);
/* Calculate the global sum of an array of floats */
-void gmx_sumd(int nr,double r[],const t_commrec *cr);
+void gmx_sumd(int nr, double r[], const struct t_commrec *cr);
/* Calculate the global sum of an array of doubles */
-void gmx_sumf_comm(int nr,float r[],MPI_Comm mpi_comm);
-/* Calculate the global sum of an array of floats */
-
-void gmx_sumd_comm(int nr,double r[],MPI_Comm mpi_comm);
-/* Calculate the global sum of an array of doubles */
-
-void gmx_sumi_sim(int nr,int r[],const gmx_multisim_t *ms);
+void gmx_sumi_sim(int nr, int r[], const struct gmx_multisim_t *ms);
/* Calculate the sum over the simulations of an array of ints */
-void gmx_sumli_sim(int nr,gmx_large_int_t r[],const gmx_multisim_t *ms);
+void gmx_sumli_sim(int nr, gmx_int64_t r[], const struct gmx_multisim_t *ms);
/* Calculate the sum over the simulations of an array of large ints */
-void gmx_sumf_sim(int nr,float r[],const gmx_multisim_t *ms);
+void gmx_sumf_sim(int nr, float r[], const struct gmx_multisim_t *ms);
/* Calculate the sum over the simulations of an array of floats */
-void gmx_sumd_sim(int nr,double r[],const gmx_multisim_t *ms);
+void gmx_sumd_sim(int nr, double r[], const struct gmx_multisim_t *ms);
/* Calculate the sum over the simulations of an array of doubles */
-void gmx_abort(int nodeid,int nnodes,int errorno);
-/* Abort the parallel run */
-
-void gmx_finalize_par(void);
-/* Finish the parallel run in an ordered manner */
-
#ifdef GMX_DOUBLE
-#define gmx_sum_comm gmx_sumd_comm
#define gmx_sum gmx_sumd
#define gmx_sum_sim gmx_sumd_sim
#else
-#define gmx_sum_comm gmx_sumf_comm
#define gmx_sum gmx_sumf
#define gmx_sum_sim gmx_sumf_sim
#endif
+gmx_bool gmx_fexist_master(const char *fname, struct t_commrec *cr);
+/* Return TRUE when fname exists, FALSE otherwise, bcast from master to others */
+
+void
+gmx_fatal_collective(int f_errno, const char *file, int line,
+ const struct t_commrec *cr, struct gmx_domdec_t *dd,
+ const char *fmt, ...);
+/* As gmx_fatal declared in utility/fatalerror.h,
+ * but only the master process prints the error message.
+ * This should only be called one of the following two situations:
+ * 1) On all nodes in cr->mpi_comm_mysim, with cr!=NULL,dd==NULL.
+ * 2) On all nodes in dd->mpi_comm_all, with cr==NULL,dd!=NULL.
+ * This will call MPI_Finalize instead of MPI_Abort when possible,
+ * This is useful for handling errors in code that is executed identically
+ * for all processes.
+ */
+
+/* This doesn't currently work if enabled (needs some header cleanup). */
#ifdef DEBUG_GMX
-#define debug_gmx() do { FILE *fp=debug ? debug : stderr;\
-if (bDebugMode()) fprintf(fp,"NODEID=%d, %s %d\n",gmx_mpi_initialized() ? gmx_node_rank() : -1,__FILE__,__LINE__); fflush(fp); } while (0)
+#define debug_gmx() do { FILE *fp = debug ? debug : stderr; \
+ if (bDebugMode()) { fprintf(fp, "rank=%d, %s %d\n", gmx_mpi_initialized() ? gmx_node_rank() : -1, __FILE__, __LINE__); } fflush(fp); } while (0)
#else
#define debug_gmx()
#endif
#endif
-#endif /* _network_h */
+#endif /* _network_h */
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff