diff --git a/etc/lmp/etc/Makefile.mpi_chimes.UT-TACC b/etc/lmp/etc/Makefile.mpi_chimes.UT-TACC new file mode 100644 index 0000000..419a01d --- /dev/null +++ b/etc/lmp/etc/Makefile.mpi_chimes.UT-TACC @@ -0,0 +1,120 @@ +# mpi = MPI with its default compiler + +SHELL = /bin/sh + +# --------------------------------------------------------------------- +# compiler/linker settings +# specify flags and libraries needed for your compiler + +CC = mpiicpc +CCFLAGS = -O3 -std=c++11 # -restrict +SHFLAGS = -fPIC +DEPFLAGS = -M + +LINK = mpiicpc +LINKFLAGS = -O3 -std=c++11 +LIB = +SIZE = size + +ARCHIVE = ar +ARFLAGS = -rc +SHLIBFLAGS = -shared + +# --------------------------------------------------------------------- +# LAMMPS-specific settings, all OPTIONAL +# specify settings for LAMMPS features you will use +# if you change any -D setting, do full re-compile after "make clean" + +# LAMMPS ifdef settings +# see possible settings in Section 3.5 of the manual + +LMP_INC = -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 # -DLAMMPS_CXX98 + +# MPI library +# see discussion in Section 3.4 of the manual +# MPI wrapper compiler/linker can provide this info +# can point to dummy MPI library in src/STUBS as in Makefile.serial +# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts +# INC = path for mpi.h, MPI compiler settings +# PATH = path for MPI library +# LIB = name of MPI library + + +MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -I${I_MPI_ROOT}/include +MPI_PATH = -L${I_MPI_ROOT}/lib -L${I_MPI_ROOT}/lib/release +MPI_LIB = + +# FFT library +# see discussion in Section 3.5.2 of manual +# can be left blank to use provided KISS FFT library +# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings +# PATH = path for FFT library +# LIB = name of FFT library + +FFT_INC = +FFT_PATH = +FFT_LIB = + +# JPEG and/or PNG library +# see discussion in Section 3.5.4 of manual +# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC +# INC = path(s) for jpeglib.h and/or png.h +# PATH = path(s) for JPEG library and/or PNG library +# LIB = name(s) of JPEG library and/or PNG library + +JPG_INC = +JPG_PATH = +JPG_LIB = + +# --------------------------------------------------------------------- +# build rules and dependencies +# do not edit this section + +include Makefile.package.settings +include Makefile.package + +EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) +EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) +EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) +EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) +EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) + +# Path to src files + +vpath %.cpp .. +vpath %.h .. + +# Link target + +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ + +# Library targets + +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) + +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) + +# Compilation rules + +%.o:%.cpp + $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< + +# Individual dependencies + +depend : fastdep.exe $(SRC) + @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 + +fastdep.exe: ../DEPEND/fastdep.c + cc -O -o $@ $< + +sinclude .depend diff --git a/etc/lmp/install.sh b/etc/lmp/install.sh index e12a1da..7905b58 100755 --- a/etc/lmp/install.sh +++ b/etc/lmp/install.sh @@ -47,6 +47,10 @@ elif [[ "$hosttype" == "JHU-ARCH" ]] ; then source modfiles/JHU-ARCH.mod ICC=`which icc` MPI=`which mpicxx` +elif [[ "$hosttype" == "UT-TACC" ]] ; then + source modfiles/UT-TACC.mod + cp etc/Makefile.mpi_chimes.UT-TACC build/lammps_stable_29Oct2020/src/MAKE/Makefile.mpi_chimes + else echo "" echo "ERROR: Unknown hosttype ($hosttype) specified" diff --git a/etc/lmp/modfiles/UT-TACC.mod b/etc/lmp/modfiles/UT-TACC.mod new file mode 100644 index 0000000..d8a1bb7 --- /dev/null +++ b/etc/lmp/modfiles/UT-TACC.mod @@ -0,0 +1,3 @@ +module load intel/24.0 +module load impi/21.11 +module load cmake/3.28.1 diff --git a/install.sh b/install.sh index 87e14e9..15aef67 100755 --- a/install.sh +++ b/install.sh @@ -45,7 +45,9 @@ elif [[ "$hosttype" == "UM-ARC" ]] ; then elif [[ "$hosttype" == "JHU-ARCH" ]] ; then source modfiles/JHU-ARCH.mod ICC=`which icc` - MPI=`which mpicxx` + MPI=`which mpicxx` +elif [[ "$hosttype" == "UT-TACC" ]] ; then + source modfiles/UT-TACC.mod else echo "" echo "ERROR: Unknown hosttype ($hosttype) specified" diff --git a/modfiles/LLNL-LC.mod b/modfiles/LLNL-LC.mod index 237bf9b..fc3e0b7 100755 --- a/modfiles/LLNL-LC.mod +++ b/modfiles/LLNL-LC.mod @@ -1,4 +1,4 @@ module load cmake/3.21.1 -module load intel/18.0.1 -module load intel/2021.3 -#module load impi/2018.0 +module load intel-classic/2021.6.0-magic +module load mvapich2/2.3.7 +module load mkl diff --git a/modfiles/UT-TACC.mod b/modfiles/UT-TACC.mod new file mode 100644 index 0000000..d8a1bb7 --- /dev/null +++ b/modfiles/UT-TACC.mod @@ -0,0 +1,3 @@ +module load intel/24.0 +module load impi/21.11 +module load cmake/3.28.1