用Intel®加速LAMMPS

2018-09-23

1.安装Intel® MPI Library并激活,如source /share/apps/intel/compilers_and_libraries/linux/bin/compilervars.sh intel64。 2.编译LAMMPS前,make yes-user-intel激活USER-INTEL package。
3.用make intel_cpu_intelmpi编译LAMMPS。
4.用KMP_BLOCKTIME=0 mpirun -np 36 lmp_intel_cpu_intelmpi -pk intel 0 omp 2 -sf intel -in in.script运行LAMMPS。
5.在in.script的开头加入processors * * * grid numa。 参考资料:https://lammps.sandia.gov/doc/Speed_intel.html

  • Post author: Jinzhe Zeng
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