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cluster:73 [2021/03/16 19:00]
hmeij07 [OpenHPC] 		cluster:73 [2021/04/16 19:57]
hmeij07 [LAMMPS CPU/GPU]
Line 26: Line 26:
   * http://repos.openhpc.community/OpenHPC/2.0RC1/CentOS_8/x86_64/   * http://repos.openhpc.community/OpenHPC/2.0RC1/CentOS_8/x86_64/
   * http://repos.openhpc.community/ohpc-1.3/1.3.9/base/CentOS_7/x86_64/   * http://repos.openhpc.community/ohpc-1.3/1.3.9/base/CentOS_7/x86_64/
 +  * https://github.com/warewulf/warewulf3 (master git zip file)
  
 ====== OneAPI ====== ====== OneAPI ======
Line 1335: Line 1336:
  
 ====== LAMMPS CPU/GPU ====== ====== LAMMPS CPU/GPU ======
 +
 +** USER_QUIP **
 +
 +This is a version of lammps (29Oct20, last stable) that contains all packages with user-quip.
 +
 +It does compile with MPI (mpif90), not ifort, in CentOS7 ... was tricky, solution for MPI was the ''mpifort --showme:link'' answer
 +
 +  * Requires CentOS 7 so queues: mwgpu, amber128, exx96 for cpu-only binaries
 +  * Rwequires CentOS7 plus Cuda 10.2 so queue: exx96 for cpu+gpu binaries
 +
 +Read, if you wish  
 +
 +  * /share/apps/CENTOS7/lammps/QUIP-public.install 
 +  * /share/apps/CENTOS7/lammps/29Oct2020.install 
 +
 +**Environments**
 +
 +<code>
 +
 +# serial - cpu only (although quippy compiled, it refused to install)
 +# MPI STUBS is compiled in
 +
 +export PATH=/share/apps/CENTOS7/python/3.8.3/bin:$PATH
 +export LD_LIBRARY_PATH=/share/apps/CENTOS7/python/3.8.3/lib:$LD_LIBRARY_PATH
 +
 +/share/apps/CENTOS7/lammps/29Oct2020/lmp_serial-with-quip.cpu -h
 +
 +# mpi - cpu only
 +# gfortran_openmpi
 +
 +export QUIP_LIBRARY=/share/apps/CENTOS7/lammps/QUIP-public/9Apr2021/linux_x86_64_gfortran_openmpi
 +export PATH=/share/apps/CENTOS7/python/3.8.3/bin:$PATH
 +export LD_LIBRARY_PATH=/share/apps/CENTOS7/python/3.8.3/lib:$LD_LIBRARY_PATH
 +export PATH=/share/apps/CENTOS7/openmpi/4.0.4/bin:$PATH
 +export LD_LIBRARY_PATH=/share/apps/CENTOS7/openmpi/4.0.4/lib:$LD_LIBRARY_PATH
 +
 +/share/apps/CENTOS7/lammps/29Oct2020/lmp_mpi-with-quip.cpu -h
 +
 +
 +# mpi - cpu+gpu
 +# gfortran_openmpi arch
 +
 +export PATH=/share/apps/CENTOS7/python/3.8.3/bin:$PATH
 +export LD_LIBRARY_PATH=/share/apps/CENTOS7/python/3.8.3/lib:$LD_LIBRARY_PATH
 +export QUIP_LIBRARY=/share/apps/CENTOS7/lammps/QUIP-public/9Apr2021/linux_x86_64_gfortran_openmpi
 +export PATH=/share/apps/CENTOS7/python/3.8.3/bin:$PATH
 +export LD_LIBRARY_PATH=/share/apps/CENTOS7/python/3.8.3/lib:$LD_LIBRARY_PATH
 +export PATH=/share/apps/CENTOS7/openmpi/4.0.4/bin:$PATH
 +export LD_LIBRARY_PATH=/share/apps/CENTOS7/openmpi/4.0.4/lib:$LD_LIBRARY_PATH
 +export CUDA_HOME=/usr/local/cuda
 +export PATH=/usr/local/cuda/bin:$PATH
 +export LD_LIBRARY_PATH=/usr/local/cuda/lib64:$LD_LIBRARY_PATH
 +export LD_LIBRARY_PATH=/usr/local/cuda/lib:$LD_LIBRARY_PATH
 +
 +# the "make" versions of lmp with quip do not work, deleted them
 +# did find on nvdia dev forum reference problem disappears when using cmake (vs make)
 +# these lmp binaries do work
 +/share/apps/CENTOS7/lammps/29Oct2020/single_single/bin/lmp
 +/share/apps/CENTOS7/lammps/29Oct2020/single_double/bin/lmp
 +/share/apps/CENTOS7/lammps/29Oct2020/double_double/bin/lmp
 +
 +# however I had to load non-mpi version of libquid.a into lmp
 +# witch seems ok given parallel work is driven by -suffix gpu
 +
 +# sample script: ~hmeij/k20redo/run.rtx.lammps2
 +
 +</code>
  
 ** CPU only ** -Centos6 ** CPU only ** -Centos6
cluster/73.txt ยท Last modified: 2024/05/15 12:58 by hmeij07

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