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cluster:73 [2021/03/11 19:15] hmeij07 [Rstudio] |
cluster:73 [2021/04/15 14:42] hmeij07 [LAMMPS CPU/GPU] |
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on either cottontail2 or node n33 located at / | on either cottontail2 or node n33 located at / | ||
Some compilations require 7.x and are in / | Some compilations require 7.x and are in / | ||
+ | |||
+ | ====== OpenHPC ====== | ||
+ | |||
+ | So I remember where I put the repos ''/ | ||
+ | |||
+ | * whitetail tar ball for centos7/ | ||
+ | * http:// | ||
+ | * http:// | ||
+ | * https:// | ||
+ | |||
+ | ====== OneAPI ====== | ||
+ | |||
+ | * Requires CentOS 7 so queues mwgpu, amber128, exx96 | ||
+ | |||
+ | * Production version is installed in / | ||
+ | * source / | ||
+ | |||
+ | < | ||
+ | # which icc icx icpc icpx dpcpp ifort ifx mpirun mpicc python clang clang++ | ||
+ | / | ||
+ | / | ||
+ | / | ||
+ | / | ||
+ | / | ||
+ | / | ||
+ | / | ||
+ | / | ||
+ | / | ||
+ | / | ||
+ | / | ||
+ | / | ||
+ | # in addition these were installed | ||
+ | / | ||
+ | / | ||
+ | / | ||
+ | </ | ||
+ | |||
+ | * Test version is installed on local disk on host **greentail52** | ||
+ | * source / | ||
+ | * Read [[cluster: | ||
+ | |||
====== StringTie2 ====== | ====== StringTie2 ====== | ||
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====== 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 '' | ||
+ | |||
+ | * 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 | ||
+ | |||
+ | * / | ||
+ | * / | ||
+ | |||
+ | **Environments** | ||
+ | |||
+ | < | ||
+ | |||
+ | # serial - cpu only (although quippy compiled, it refused to install) | ||
+ | # MPI STUBS is compiled in | ||
+ | |||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | |||
+ | / | ||
+ | |||
+ | # mpi - cpu only | ||
+ | # gfortran_openmpi | ||
+ | |||
+ | export QUIP_LIBRARY=/ | ||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | |||
+ | / | ||
+ | |||
+ | |||
+ | # mpi - cpu+gpu | ||
+ | # gfortran_openmpi arch | ||
+ | |||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | export QUIP_LIBRARY=/ | ||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | export CUDA_HOME=/ | ||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | |||
+ | # cpu+gpu binaries require cuda 10.2 so only exx96 queue | ||
+ | # (-kokkos means no kokkos, gpu package only) | ||
+ | |||
+ | # these do not work, there is a bug in lib/ | ||
+ | / | ||
+ | / | ||
+ | / | ||
+ | |||
+ | # did find on mnvdia dev forum reference problem disappears when using cmake (vsmake) | ||
+ | # these lmp binaries do work | ||
+ | / | ||
+ | / | ||
+ | / | ||
+ | |||
+ | # 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/ | ||
+ | |||
+ | </ | ||
** CPU only ** -Centos6 | ** CPU only ** -Centos6 | ||
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===== Intel ===== | ===== Intel ===== | ||
- | UPDATE, 2016 parallel studio cluster edition installed | + | UPDATE |
+ | latest version of icc/icx and ifort/ifx are inside OneAPI, search this page | ||
+ | |||
+ | UPDATE | ||
+ | parallel studio cluster edition installed | ||
* 2 ifort and 2 icc float licenses | * 2 ifort and 2 icc float licenses | ||
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====== Cluster Math Kernel Libraries ====== | ====== Cluster Math Kernel Libraries ====== | ||
+ | |||
+ | * latest version in OneAPI, search this page | ||
* see Intel parallel studio | * see Intel parallel studio | ||
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====== Intel Threading Building Blocks ====== | ====== Intel Threading Building Blocks ====== | ||
+ | |||
+ | * latest version is in OneAPI, search this pages | ||
* see Intel parallel studio | * see Intel parallel studio |