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Upfated Makefile.foo inside lib/qmmm

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mariella ippolito
2020-02-18 10:47:04 +01:00
parent ad125bf36a
commit 82b57bd3b8
3 changed files with 30 additions and 17 deletions
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16
lib/qmmm/Makefile.gfortran
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@ -3,13 +3,13 @@
# this file will be copied to Makefile.lammps # this file will be copied to Makefile.lammps
EXTRAMAKE = Makefile.lammps.empty EXTRAMAKE = Makefile.lammps.empty
# top level directory of Quantum ESPRESSO 5.4.1 or later # top level directory of Quantum ESPRESSO 6.4 or later
QETOPDIR=$(HOME)/compile/espresso QETOPDIR=$(HOME)/compile/espresso
# import compiler settings from Quantum ESPRESSO # import compiler settings from Quantum ESPRESSO
sinclude $(QETOPDIR)/make.sys sinclude $(QETOPDIR)/make.inc
# FLAGS for c++ OpenMPI 1.8.8 or later when QE was compiled with GNU Fortran 4.x # FLAGS for c++ OpenMPI 3.x.x when QE was compiled with GNU Fortran 6.x or 7.x
MPICXX=mpicxx MPICXX=mpicxx
MPICXXFLAGS=-DOMPI_SKIP_MPICXX=1 -O2 -Wall -g -fPIC\ MPICXXFLAGS=-DOMPI_SKIP_MPICXX=1 -O2 -Wall -g -fPIC\
-I../../src -I$(QETOPDIR)/COUPLE/include -I../../src -I$(QETOPDIR)/COUPLE/include
@ -24,13 +24,21 @@ $(QETOPDIR)/Modules/libqemod.a
# part 2: lo-level libraries for all of Q-E # part 2: lo-level libraries for all of Q-E
LIBOBJS = \ LIBOBJS = \
$(QETOPDIR)/FFTXlib/libqefft.a \ $(QETOPDIR)/FFTXlib/libqefft.a \
$(QETOPDIR)/dft-d3/libdftd3qe.a \
$(QETOPDIR)/KS_Solvers/PPCG/libppcg.a \
$(QETOPDIR)/KS_Solvers/CG/libcg.a \
$(QETOPDIR)/KS_Solvers/Davidson/libdavid.a \
$(QETOPDIR)/UtilXlib/libutil.a \
$(QETOPDIR)/LAXlib/libqela.a \ $(QETOPDIR)/LAXlib/libqela.a \
$(QETOPDIR)/clib/clib.a \ $(QETOPDIR)/clib/clib.a \
$(QETOPDIR)/iotk/src/libiotk.a $(QETOPDIR)/iotk/src/libiotk.a
# foxlibs
LIBS += -L${QETOPDIR}/FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys -L${LAPACK_LIB} -L${BLAS_LIB} -llapack -lblas
# part 3: add-on libraries and main library for LAMMPS # part 3: add-on libraries and main library for LAMMPS
sinclude ../../src/Makefile.package sinclude ../../src/Makefile.package
LAMMPSCFG = openmpi-omp LAMMPSCFG = mpi
LAMMPSLIB = ../../src/liblammps_$(LAMMPSCFG).a LAMMPSLIB = ../../src/liblammps_$(LAMMPSCFG).a
# part 4: local QM/MM library and progams # part 4: local QM/MM library and progams

24
lib/qmmm/Makefile.ifort
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@ -3,17 +3,20 @@
# this file will be copied to Makefile.lammps # this file will be copied to Makefile.lammps
EXTRAMAKE = Makefile.lammps.empty EXTRAMAKE = Makefile.lammps.empty
# top level directory of Quantum ESPRESSO 5.4.1 or later # top level directory of Quantum ESPRESSO 6.4444 or later
QETOPDIR=$(HOME)/compile/espresso QETOPDIR=$(HOME)/compile/espresso
# import compiler settings from Quantum ESPRESSO # import compiler settings from Quantum ESPRESSO
sinclude $(QETOPDIR)/make.sys sinclude $(QETOPDIR)/make.inc
# FLAGS for c++ with IntelMPI when QE was compiled with Intel Fortran # FLAGS for c++ with IntelMPI when QE was compiled with Intel Fortran
MPICXX=icpc
MPICXXFLAGS=-DOMPI_SKIP_MPICXX=1 -O2 -Wall -g -fPIC\ MPICXX=mpiicpc
-I../../src -I$(QETOPDIR)/COUPLE/include -I${INTELMPI_HOME}/include64 MPICXXFLAGS=-DOMPI_SKIP_MPICXX=1 -DFC_ABORT_ARG -O2 -Wall -g -fPIC -I${INTEL_HOME}/include -I${INTELMPI_HOME}/include64 \
MPILIBS=-openmp -L${INTELMPI_HOME}/lib64 -lz -lifcore -L$(I_MPI_ROOT)/lib64 -lmpi -lmpiif -I../../src -I$(QETOPDIR)/COUPLE/include -I$(QETOPDIR)/LAXlib -I$(QETOPDIR)/UtilXlib -I$(QETOPDIR)/FoX/finclude -tbb
MPILIBS=-qopenmp -L${INTELMPI_HOME}/lib64 -lz -lifcore -lifport -L$(I_MPI_ROOT)/lib64 -lmpi -lmpifort
# location of required libraries # location of required libraries
# part 1: hi-level libraries for building pw.x # part 1: hi-level libraries for building pw.x
@ -24,13 +27,20 @@ $(QETOPDIR)/Modules/libqemod.a
# part 2: lo-level libraries for all of Q-E # part 2: lo-level libraries for all of Q-E
LIBOBJS = \ LIBOBJS = \
$(QETOPDIR)/FFTXlib/libqefft.a \ $(QETOPDIR)/FFTXlib/libqefft.a \
$(QETOPDIR)/dft-d3/libdftd3qe.a \
$(QETOPDIR)/KS_Solvers/PPCG/libppcg.a \
$(QETOPDIR)/KS_Solvers/CG/libcg.a \
$(QETOPDIR)/KS_Solvers/Davidson/libdavid.a \
$(QETOPDIR)/UtilXlib/libutil.a \
$(QETOPDIR)/LAXlib/libqela.a \ $(QETOPDIR)/LAXlib/libqela.a \
$(QETOPDIR)/clib/clib.a \ $(QETOPDIR)/clib/clib.a \
$(QETOPDIR)/iotk/src/libiotk.a $(QETOPDIR)/iotk/src/libiotk.a
# foxlibs
LIBS += -L${QETOPDIR}/FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys -mkl -ltbbmalloc
# part 3: add-on libraries and main library for LAMMPS # part 3: add-on libraries and main library for LAMMPS
sinclude ../../src/Makefile.package sinclude ../../src/Makefile.package
LAMMPSCFG = galileo-omp LAMMPSCFG =intel_cpu
LAMMPSLIB = ../../src/liblammps_$(LAMMPSCFG).a LAMMPSLIB = ../../src/liblammps_$(LAMMPSCFG).a
# part 4: local QM/MM library and progams # part 4: local QM/MM library and progams

7
lib/qmmm/README
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@ -70,12 +70,7 @@ to confirm that the classical part of the code is set up correctly.
Step 3) Step 3)
Build a standalone pw.x executable in the Quantum ESPRESSO directory Build a standalone pw.x executable in the Quantum ESPRESSO directory
and also make the "couple" target. At the time of this writing and also make the "couple" target. Building the standalone pw.x
(July 2016) you have to download a QE snapshot (revision 12611)
from the SVN repository, since no official release with the
completed QM/MM support code has been made available yet. The current
plan is to have a usable QM/MM interface released with the next
Quantum ESPRESSO release version 6.0. Building the standalone pw.x
binary is also needed to confirm that corresponding QM input is binary is also needed to confirm that corresponding QM input is
working correctly and to run test calculations on QM atoms only. working correctly and to run test calculations on QM atoms only.