forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15319 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
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@ -3,13 +3,13 @@
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# this file will be copied to Makefile.lammps
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EXTRAMAKE = Makefile.lammps.empty
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# top level directory of Quantum ESPRESSO 5.1 or later
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# top level directory of Quantum ESPRESSO 5.4.1 or later
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QETOPDIR=$(HOME)/compile/espresso
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# import compiler settings from Quantum ESPRESSO
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sinclude $(QETOPDIR)/make.sys
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# FLAGS for c++ OpenMPI 1.8.x when QE was compiled with GNU Fortran 4.x
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# FLAGS for c++ OpenMPI 1.8.8 or later when QE was compiled with GNU Fortran 4.x
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MPICXX=mpicxx
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MPICXXFLAGS=-DOMPI_SKIP_MPICXX=1 -O2 -Wall -g -fPIC\
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-I../../src -I$(QETOPDIR)/COUPLE/include
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@ -23,8 +23,8 @@ $(QETOPDIR)/PW/src/libpw.a \
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$(QETOPDIR)/Modules/libqemod.a
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# part 2: lo-level libraries for all of Q-E
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LIBOBJS = \
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$(QETOPDIR)/flib/ptools.a \
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$(QETOPDIR)/flib/flib.a \
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$(QETOPDIR)/FFTXlib/libqefft.a \
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$(QETOPDIR)/LAXlib/libqela.a \
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$(QETOPDIR)/clib/clib.a \
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$(QETOPDIR)/iotk/src/libiotk.a
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@ -3,7 +3,11 @@ QM/MM support library
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Axel Kohlmeyer, akohlmey@gmail.com
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Temple University, Philadelphia and ICTP, Trieste
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This library provides the basic glue code to combine LAMMPS with the
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with contributions by
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Carlo Cavazzoni & Mariella Ippolito
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Cineca, Italy
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This library provides the basic glue code to combine LAMMPS with the
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Quantum ESPRESSO package plane wave density functional theory code for
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performing QM/MM molecular dynamics simulations. More information on
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Quantum ESPRESSO can be found at: http://www.quantum-espresso.org
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@ -16,10 +20,16 @@ also an interface layer into the QM code similar to the one in QE.
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-------------------------------------------------
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WARNING: This is experimental code under developementand is provided
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WARNING: This is experimental code under developement and is provided
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at this early stage to encourage others to write interfaces to other
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QM codes. Please test *very* carefully before using this software for
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production calculations.
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production calculations. At the time of the last update of this README
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(July 2016) you have to download a QE snapshot (revision 12582) from
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the QE subversion repository.
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At this point, both mechanical and multipole based electrostatic
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coupling have been successfully tested on a cluster of water
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molecules as included in the two example folders.
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-------------------------------------------------
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@ -52,11 +62,13 @@ to confirm that the classical part of the code is set up correctly.
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Step 3)
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Build a standalone pw.x executable in the Quantum ESPRESSO directory
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and also make the "couple" target. At the time of this writing
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(April 2014) you have to download a QE snapshot from the SVN
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repository, since no official release with the library interface
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to couple other codes to QE has been made yet. This is also needed
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to confirm that corresponding code is working correctly and to
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run test calculations on the cluster of QM atoms.
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(July 2016) you have to download a QE snapshot (revision 12582)
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from the SVN repository, since no official release with the
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completed QM/MM support code has been made available yet. The current
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plan is to have a usable QM/MM interface released with the next
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Quantum ESPRESSO release version 6.0. Building the standalone pw.x
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binary is also needed to confirm that corresponding QM input is
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working correctly and to run test calculations on QM atoms only.
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Step 4)
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To compile and link the final QM/MM executable, which combines the
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@ -18,6 +18,14 @@
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#include "libqecouple.h"
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#include "libqmmm.h"
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#ifndef QE_LIBCOUPLE_API_VERSION
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#define QE_LIBCOUPLE_API_VERSION 1
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#endif
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#if QE_LIBCOUPLE_API_VERSION != 1
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#error "Unsupported QE coupling API. Want API version 1."
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#endif
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#include "library.h"
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static const char delim[] = " \t\n\r";
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@ -56,6 +64,16 @@ int main(int argc, char **argv)
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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 1 // AK: temporary hack
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if ( qmmmcfg.nmm != 2 ) {
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if (me == 0) {
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fprintf( stderr, "\n Error in the number of processors for MM code"
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"\n for the time being only two processor are allowed\n");
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}
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MPI_Finalize();
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return -1;
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}
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#endif
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if (me == 0) {
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const char *msg;
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@ -148,11 +166,9 @@ int main(int argc, char **argv)
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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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/* -nimage parallelization is not supported with QM/MM
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* -npot parallelization has been removed from QE */
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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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@ -179,9 +195,6 @@ int main(int argc, char **argv)
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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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@ -194,7 +207,7 @@ int main(int argc, char **argv)
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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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char *suffix;
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void *lmp;
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MPI_Comm_rank(intra_comm,&me);
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@ -228,15 +241,7 @@ int main(int argc, char **argv)
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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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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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@ -274,7 +279,7 @@ int main(int argc, char **argv)
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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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char *suffix;
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void *lmp;
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MPI_Comm_rank(intra_comm,&me);
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@ -308,15 +313,7 @@ int main(int argc, char **argv)
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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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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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