forked from lijiext/lammps
366 lines
12 KiB
C
366 lines
12 KiB
C
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/* Copyright (C) 2013 Quantum ESPRESSO group
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* This file is distributed under the terms of the
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* GNU General Public License. See the file `License'
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* in the root directory of the present distribution,
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* or http://www.gnu.org/copyleft/gpl.txt . */
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/* Toplevel wrapper code to launch QM/MM calculations via MPI */
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#include <mpi.h>
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#include <unistd.h>
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#include <string.h>
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#include <stdlib.h>
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#include <stdio.h>
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#include <errno.h>
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#include "libqecouple.h"
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#include "libqmmm.h"
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#include "library.h"
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static const char delim[] = " \t\n\r";
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int main(int argc, char **argv)
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{
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MPI_Comm intra_comm, qm_comm, mm_comm;
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int me, ncpu, nqm, key, retval;
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MPI_Init(&argc, &argv);
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MPI_Comm_size(MPI_COMM_WORLD,&ncpu);
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MPI_Comm_rank(MPI_COMM_WORLD,&me);
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/* we accept just the qm/mm file as the one argument */
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if ((argc < 2) || (argc > 3)) {
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if (me == 0) fprintf(stderr,"\n usage: %s <qmmm input file> "
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"[<number of mm procs>]\n\n",argv[0]);
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MPI_Finalize();
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return -1;
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}
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/* parse the qm/mm file */
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if (read_qmmm_config(argv[1],&qmmmcfg)) {
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if (me == 0) fputs("\n Error parsing QM/MM config file\n\n",stderr);
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MPI_Finalize();
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return -2;
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}
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key = 2;
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if (argc == 3) {
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key = atoi(argv[2]);
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}
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qmmmcfg.nmm = key;
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/* sanity checks */
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qmmmcfg.comm_mode = QMMM_COMM_MPI;
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nqm = ncpu - qmmmcfg.nmm;
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retval = 0;
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if (me == 0) {
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const char *msg;
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msg = check_qmmm_config(&qmmmcfg);
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if ((nqm < 1) || (qmmmcfg.nmm < 2)) {
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msg = "Need at least 2 MM and 1 QM processes";
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}
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if (msg != NULL) {
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retval = 1;
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fprintf(stderr,"\n%s\n\n",msg);
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}
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}
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MPI_Bcast(&retval,1,MPI_INT,0,MPI_COMM_WORLD);
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if (retval != 0) {
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MPI_Finalize();
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return -3;
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}
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if (me == 0) {
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write_qmmm_config(NULL,&qmmmcfg);
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printf("\nRunning QM/MM calculation for %d steps on %d procs\n\n",
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qmmmcfg.steps, ncpu);
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printf("QM system: procs: % 4d | directory: %-16s | input: %-16s|\n",
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nqm,qmmmcfg.qmdir,qmmmcfg.qminp);
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printf("MM master: procs: % 4d | directory: %-16s | input: %-16s|\n",
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qmmmcfg.nmm-1,qmmmcfg.madir,qmmmcfg.mainp);
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printf("MM slave: procs: % 4d | directory: %-16s | input: %-16s|\n\n",
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1,qmmmcfg.sldir,qmmmcfg.slinp);
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}
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/* set up MPI communication */
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/* process partitioning: QM | MM master | MM slave */
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qmmmcfg.role = QMMM_ROLE_QM;
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if (me >= nqm) qmmmcfg.role = QMMM_ROLE_MASTER;
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if (me == (ncpu-1)) qmmmcfg.role = QMMM_ROLE_SLAVE;
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MPI_Comm_split(MPI_COMM_WORLD, qmmmcfg.role, me, &intra_comm);
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qmmmcfg.my_comm = MPI_Comm_c2f(intra_comm);
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/* qm to mm-master inter communicator */
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key = MPI_UNDEFINED;
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if ((me == 0) || (me == nqm)) key = 1;
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MPI_Comm_split(MPI_COMM_WORLD, key, ncpu-me, &qm_comm);
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qmmmcfg.qm_comm = MPI_Comm_c2f(qm_comm);
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/* mm-slave to mm-master inter communicator */
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key = MPI_UNDEFINED;
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if ((me == (ncpu-1)) || (me == nqm)) key = 1;
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MPI_Comm_split(MPI_COMM_WORLD, key, me, &mm_comm);
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qmmmcfg.mm_comm = MPI_Comm_c2f(mm_comm);
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if (qmmmcfg.role == QMMM_ROLE_QM) {
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FILE *fp;
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int nimage,npots,npool,ntg,nband,ndiag;
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MPI_Comm_rank(intra_comm,&me);
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if (chdir(qmmmcfg.qmdir)) {
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if (me == 0) fputs("failure to change into QM directory\n",stderr);
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MPI_Abort(MPI_COMM_WORLD, 10);
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}
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/* check if input file is available and readable */
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fp = fopen(qmmmcfg.qminp,"r");
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if (fp == NULL) {
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if (me == 0) fprintf(stderr,"failure to open QM input for "
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"reading: %s\n", strerror(errno));
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MPI_Abort(MPI_COMM_WORLD, 20);
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} else fclose(fp);
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/* redirect output to file, if requested */
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if (strcmp(qmmmcfg.qmout,"NULL") != 0) {
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fp = freopen(qmmmcfg.qmout,"w",stdout);
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if (fp == NULL) {
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if (me == 0) fprintf(stderr,"failure to open QM output for "
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"writing: %s\n", strerror(errno));
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MPI_Abort(MPI_COMM_WORLD, 30);
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}
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}
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/* parse additional command line flags for pw.x */
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nimage=npots=npool=ntg=nband=ndiag=1;
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if (qmmmcfg.qmarg != NULL) {
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char *ptr = strtok(qmmmcfg.qmarg,delim);
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do {
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/* -nimage is not supported */
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if (strncmp("-npot",ptr,5) == 0) {
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ptr=strtok(NULL,delim);
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npots=atoi(ptr);
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} else if ((strncmp("-nk",ptr,3) == 0)
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|| (strncmp("-npoo",ptr,5) == 0)) {
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ptr=strtok(NULL,delim);
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npool=atoi(ptr);
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} else if (strncmp("-nt",ptr,3) == 0) {
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ptr=strtok(NULL,delim);
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ntg=atoi(ptr);
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} else if (strncmp("-nb",ptr,3) == 0) {
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ptr=strtok(NULL,delim);
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nband=atoi(ptr);
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} else if ((strncmp("-nd",ptr,3) == 0)
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|| (strncmp("-no",ptr,3) == 0)
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|| (strcmp("-nproc_diag",ptr) == 0)
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|| (strcmp("-nproc_ortho",ptr) == 0)) {
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ptr=strtok(NULL,delim);
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ndiag=atoi(ptr);
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} else {
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if (me == 0) {
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fprintf(stderr,"QM: ignoring flag '%s", ptr);
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ptr=strtok(NULL,delim);
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fprintf(stderr," %s'\n",ptr);
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} else strtok(NULL,delim);
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}
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} while ((ptr=strtok(NULL,delim)));
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}
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retval = 0;
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if (me == 0) fprintf(stderr,"QM: nimage: %d npots: %d npools: %d "
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"ntg: %d nband: %d ndiag: %d\n",
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nimage,npots,npool,ntg,nband,ndiag);
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/* setup and call Q-E. */
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c2qmmm_mpi_config(qmmmcfg.qmmm_mode, qmmmcfg.qm_comm,
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qmmmcfg.verbose, qmmmcfg.steps);
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c2libpwscf(qmmmcfg.my_comm, nimage, npots, npool, ntg, nband, ndiag,
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&retval, qmmmcfg.qminp);
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if (strcmp(qmmmcfg.qmout,"NULL") != 0)
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fclose(fp);
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} else if (qmmmcfg.role == QMMM_ROLE_MASTER) {
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FILE *fp;
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char *cuda, *echo, *suffix;
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void *lmp;
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MPI_Comm_rank(intra_comm,&me);
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if (chdir(qmmmcfg.madir)) {
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if (me == 0)
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fputs("failure to change into MM master directory\n",stderr);
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MPI_Abort(MPI_COMM_WORLD, 10);
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}
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/* check if input file is available and readable */
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fp = fopen(qmmmcfg.mainp,"r");
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if (fp == NULL) {
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if (me == 0) fprintf(stderr,"failure to open MM master input "
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"for reading: %s\n", strerror(errno));
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MPI_Abort(MPI_COMM_WORLD, 20);
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} else fclose(fp);
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/* redirect output to file, if requested */
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if (strcmp(qmmmcfg.maout,"NULL") != 0) {
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fp = freopen(qmmmcfg.maout,"w",stdout);
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if (fp == NULL) {
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if (me == 0) fprintf(stderr,"failure to open MM master output "
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"for writing: %s\n", strerror(errno));
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MPI_Abort(MPI_COMM_WORLD, 30);
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}
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}
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/* parse additional support command line flags for LAMMPS */
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if (qmmmcfg.maarg != NULL) {
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char *ptr = strtok(qmmmcfg.maarg,delim);
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do {
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if ((strncmp("-c",ptr,2) == 0)
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|| (strncmp("-cuda",ptr,5) == 0)) {
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ptr=strtok(NULL,delim);
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cuda=strdup(ptr);
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} else if ((strncmp("-e",ptr,2) == 0)
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|| (strncmp("-echo",ptr,5) == 0)) {
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ptr=strtok(NULL,delim);
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echo=strdup(ptr);
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} else if ((strncmp("-sf",ptr,3) == 0)
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|| (strncmp("-suffix",ptr,7) == 0)) {
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ptr=strtok(NULL,delim);
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suffix=strdup(ptr);
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} else {
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if (me == 0)
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fprintf(stderr,"unsupported LAMMPS flag: %s\n",ptr);
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MPI_Abort(MPI_COMM_WORLD, 40);
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}
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} while ((ptr=strtok(NULL,delim)));
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}
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char *lmpargs[5];
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lmpargs[0] = strdup("MM Master");
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lmpargs[1] = strdup("-log");
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lmpargs[2] = strdup("none");
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lmpargs[3] = strdup("-echo");
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lmpargs[4] = strdup("screen");
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lammps_open(5, lmpargs, intra_comm, &lmp);
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lammps_file(lmp,qmmmcfg.mainp);
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char runcmd[1024];
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sprintf(runcmd,"run %d\n",qmmmcfg.steps);
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lammps_command(lmp,runcmd);
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if (qmmmcfg.restart != NULL) {
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sprintf(runcmd,"write_restart %s\n",qmmmcfg.restart);
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lammps_command(lmp,runcmd);
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}
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lammps_close(lmp);
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fputs("MM: master done\n",stderr);
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if (strcmp(qmmmcfg.maout,"NULL") != 0)
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fclose(fp);
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retval = 0;
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} else if (qmmmcfg.role == QMMM_ROLE_SLAVE) {
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FILE *fp;
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char *cuda, *echo, *suffix;
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void *lmp;
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MPI_Comm_rank(intra_comm,&me);
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if (chdir(qmmmcfg.sldir)) {
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if (me == 0)
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fputs("failure to change into MM slave directory\n",stderr);
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MPI_Abort(MPI_COMM_WORLD, 10);
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}
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/* check if input file is available and readable */
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fp = fopen(qmmmcfg.slinp,"r");
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if (fp == NULL) {
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if (me == 0) fprintf(stderr,"failure to open MM slave input "
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"for reading: %s\n", strerror(errno));
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MPI_Abort(MPI_COMM_WORLD, 20);
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} else fclose(fp);
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/* redirect output to file, if requested */
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if (strcmp(qmmmcfg.slout,"NULL") != 0) {
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fp = freopen(qmmmcfg.slout,"w",stdout);
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if (fp == NULL) {
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if (me == 0) fprintf(stderr,"failure to open MM slave output "
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"for writing: %s\n", strerror(errno));
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MPI_Abort(MPI_COMM_WORLD, 30);
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}
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}
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/* parse additional support command line flags for LAMMPS */
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if (qmmmcfg.slarg != NULL) {
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char *ptr = strtok(qmmmcfg.maarg,delim);
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do {
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if ((strncmp("-c",ptr,2) == 0)
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|| (strncmp("-cuda",ptr,5) == 0)) {
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ptr=strtok(NULL,delim);
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cuda=strdup(ptr);
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} else if ((strncmp("-e",ptr,2) == 0)
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|| (strncmp("-echo",ptr,5) == 0)) {
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ptr=strtok(NULL,delim);
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echo=strdup(ptr);
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} else if ((strncmp("-sf",ptr,3) == 0)
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|| (strncmp("-suffix",ptr,7) == 0)) {
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ptr=strtok(NULL,delim);
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suffix=strdup(ptr);
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} else {
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if (me == 0)
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fprintf(stderr,"unsupported LAMMPS flag: %s\n",ptr);
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MPI_Abort(MPI_COMM_WORLD, 40);
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}
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} while ((ptr=strtok(NULL,delim)));
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}
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char *lmpargs[5];
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lmpargs[0] = strdup("MM slave");
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lmpargs[1] = strdup("-log");
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lmpargs[2] = strdup("none");
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lmpargs[3] = strdup("-echo");
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lmpargs[4] = strdup("screen");
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lammps_open(5, lmpargs, intra_comm, &lmp);
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lammps_file(lmp,qmmmcfg.slinp);
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char runcmd[64];
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|
|
sprintf(runcmd,"run %d\n",qmmmcfg.steps);
|
||
|
|
lammps_command(lmp,runcmd);
|
||
|
|
lammps_close(lmp);
|
||
|
|
|
||
|
|
fputs("MM: slave done\n",stderr);
|
||
|
|
if (strcmp(qmmmcfg.slout,"NULL") != 0)
|
||
|
|
fclose(fp);
|
||
|
|
retval = 0;
|
||
|
|
|
||
|
|
} else {
|
||
|
|
fputs("\n how on earth did you end up here?\n\n",stderr);
|
||
|
|
retval = 0;
|
||
|
|
}
|
||
|
|
|
||
|
|
MPI_Barrier(MPI_COMM_WORLD);
|
||
|
|
MPI_Comm_rank(MPI_COMM_WORLD,&me);
|
||
|
|
|
||
|
|
if (me == 0) fputs("\nQM/MM run complete.\n",stderr);
|
||
|
|
MPI_Finalize();
|
||
|
|
free_qmmm_config(&qmmmcfg);
|
||
|
|
|
||
|
|
return retval;
|
||
|
|
}
|
||
|
|
|