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wanglianli136

铁杆木虫 (著名写手)

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[求助] 求助lsf集群上提交lammps任务的脚本

谁有在lsf集群上并行lammps任务的脚本啊？请给我参考一下吧，谢谢

#!/bin/bash

# Simple LSF script for submitting multiple parallel lammps jobs

#-------------------------------------------------------
#-------------------------------------------------------
#
#       <------ Setup Parameters ------>
#
#BSUB -J chetanF
#BSUB -n 4
#BSUB -N -u cmahajan@che.utexas.edu
#BSUB -q normal
#BSUB -o stdout.o%J
#BSUB -e stderr.o%J
#BSUB -W 2:00
#
# Usage:
# #BSUB -n
# #BSUB -W [hours:]minutes to specify run time limit
# #BSUB -J
# #BSUB -q
# #BSUB -o
#    NOTE: The macro %J encodes the job id.
#
cd $LS_SUBCWD
set echo
ibrun ./lmp_lonestar
# lonestar = TACC Dell cluster

SHELL = /bin/sh
.IGNORE:

# System-specific settings

# NOTE: you may need to invoke (by entering in your job-submission script
#  or in your .cshrc file)
# module load libraries/fftw-2.1.5-openmpi-1.1.2-ofed-intel-9.1
# before running LAMMPS.
#
# Additional Note:
# Even when using the OpenMPI build 10.0,
# DO NOT USE: module load libraries/fftw-2.1.5_openmpi-1.2.4_ofed_intel-10.0-f025-c025
# This build of FFTW exhibits fatal memory errors in long runs.

FFTW = /apps/x86_64/libraries/fftw/openmpi-1.1.2-ofed-intel-9.1/fftw-2.1.5

CC = mpicxx
CCFLAGS = -O -DFFT_FFTW -I${TACC_FFTW2_INC}
DEPFLAGS = -M
LINK = mpicxx
LINKFLAGS = -O -L${TACC_FFTW2_LIB}
USRLIB = -lfftw -lstdc++
SYSLIB = -lm
SIZE = size

# Link rule

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

# Library target

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

# Compilation rules

%.o:%.cpp
$(CC) $(CCFLAGS) -c $<

%.d:%.cpp
$(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@

# Individual dependencies

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

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