diff --git a/src/MAKE/Makefile.jaguar b/src/MAKE/Makefile.jaguar new file mode 100644 index 0000000000..4f0da1eb53 --- /dev/null +++ b/src/MAKE/Makefile.jaguar @@ -0,0 +1,99 @@ +# jaguar = ORNL Jaguar Cray XT5, CC, native MPICH, FFTW + +SHELL = /bin/sh + +# --------------------------------------------------------------------- +# compiler/linker settings +# specify flags and libraries needed for your compiler + +CXX = CC +CCFLAGS = -g -O +DEPFLAGS = -M +LINK = $(CXX) +LINKFLAGS = -g -O +LIB = +ARCHIVE = ar +ARFLAGS = -rc +SIZE = size + +# --------------------------------------------------------------------- +# LAMMPS-specific settings +# specify settings for LAMMPS features you will use + +# LAMMPS ifdef options, see doc/Section_start.html + +LMP_INC = -DLAMMPS_GZIP + +# MPI library, can be src/STUBS dummy lib +# INC = path for mpi.h, MPI compiler settings +# PATH = path for MPI library +# LIB = name of MPI library + +MPI_INC = -DMPICH_IGNORE_CXX_SEEK +MPI_PATH = +MPI_LIB = -lmpich -lpthread + +# FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package +# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings +# PATH = path for FFT library +# LIB = name of FFT library + +# Note: on Jaguar, the normal fftw.h is not installed +# Thus uou will also need to edit src/fft3d.h and substitute +# dfftw.h for fftw.h in 2 places + +FFTWDIR = /opt/fftw/2.1.5/cnos + +FFT_INC = -DFFT_FFTW -I$(FFTWDIR)/include +FFT_PATH = -L$(FFTWDIR)/lib +FFT_LIB = -ldfftw + +# additional system libraries needed by LAMMPS package libraries +# these settings are IGNORED if the corresponding LAMMPS package +# (e.g. gpu, meam) is NOT included in the LAMMPS build +# SYSLIB = names of libraries +# SYSPATH = paths of libraries + +gpu_SYSLIB = -lcudart +meam_SYSLIB = -lifcore -lsvml -lompstub -limf +reax_SYSLIB = -lifcore -lsvml -lompstub -limf +user-atc_SYSLIB = -lblas -llapack + +gpu_SYSPATH = -L/usr/local/cuda/lib64 +meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib +reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib +user-atc_SYSPATH = + +# --------------------------------------------------------------------- +# build rules and dependencies +# no need to edit this section + +include Makefile.package + +EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) +EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH) +EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB) + +# Link target + +$(EXE): $(OBJ) + $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) + $(SIZE) $(EXE) + +# Library target + +lib: $(OBJ) + $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) + +# Compilation rules + +%.o:%.cpp + $(CXX) $(CCFLAGS) $(EXTRA_INC) -c $< + +%.d:%.cpp + $(CXX) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ + +# Individual dependencies + +DEPENDS = $(OBJ:.o=.d) +include $(DEPENDS) diff --git a/src/fix_store_state.cpp b/src/fix_store_state.cpp index 2d9c244181..28f84dff19 100644 --- a/src/fix_store_state.cpp +++ b/src/fix_store_state.cpp @@ -230,7 +230,7 @@ FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) : // optional args - int comflag = 0; + comflag = 0; while (iarg < narg) { if (strcmp(arg[iarg],"com") == 0) {