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Using the source package from http://lammps.sandia.gov/download.html, follow the readme.

The Makefile.pg under MAKE should be modified as such:

# pg = Portland Group compiler, MPICH, FFTW

SHELL = /bin/sh

# System-specific settings

CC =            pgCC -fast
CCFLAGS =       -I/cluster/caml/mpi-pgi/include \
                -I/usr/local/include \
                -DFFT_FFTW -DLAMMPS_GZIP
DEPFLAGS =      -M
LINK =          pgCC
LINKFLAGS =     -L/cluster/caml/mpi-pgi/lib \
USRLIB =        -lfftw -lmpich  -ldl -lssl
SYSLIB =        -lpthread
ARCHIVE =       ar
ARFLAGS =       -rc
SIZE =          size

# Link target

$(EXE): $(OBJ)
        $(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
        $(SIZE) $(EXE)

# Library target

lib:    $(OBJ)
        $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)

# Compilation rules

        $(CC) $(CCFLAGS) -c $<

        $(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@

# Individual dependencies

DEPENDS = $(OBJ:.o=.d)
include $(DEPENDS)

Copy the binary to the /cluster/caml/lammps directory.

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