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cluster:73 [2020/10/26 19:44] hmeij07 [LAMMPS CPU/GPU] |
cluster:73 [2021/02/18 19:42] hmeij07 [Python3] |
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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 / | ||
+ | |||
+ | ====== DMTCP ===== | ||
+ | |||
+ | * / | ||
+ | * this came from the CRAC source, trying to install gpu checkpoint tool | ||
+ | * [[cluster: | ||
+ | * but plugin will not compile, checking with developers 12 Dec 2020 | ||
+ | |||
+ | * Installed as package ins OS on all nodes | ||
+ | * v2.5.2 | ||
+ | * dmctp_launch ... etc | ||
====== EMBOSS ====== | ====== EMBOSS ====== | ||
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* most packages found on this page | * most packages found on this page | ||
* picked up mpirun from miniconda2 apps (that may be a problem) | * picked up mpirun from miniconda2 apps (that may be a problem) | ||
+ | |||
+ | * Added to 3.8.3 " | ||
+ | * https:// | ||
+ | |||
+ | --- // | ||
< | < | ||
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====== LAMMPS CPU/GPU ====== | ====== LAMMPS CPU/GPU ====== | ||
+ | |||
+ | ** CPU only ** -Centos6 | ||
+ | |||
+ | * / | ||
+ | * read for env and compilation env: lmp_mpi | ||
** CPU only OR CPU+GPU** | ** CPU only OR CPU+GPU** | ||
+ | * 3Mar2020 added USER-REAXC | ||
+ | * For KOKKOS MPI aware version | ||
* git download of latest did not work (lots of fortran errors?) | * git download of latest did not work (lots of fortran errors?) | ||
* latest tarball is still 3Mar2020 (?) | * latest tarball is still 3Mar2020 (?) | ||
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====== Amber ====== | ====== Amber ====== | ||
+ | |||
+ | ** Amber 20 ** | ||
+ | |||
+ | * Two versions compiled, | ||
+ | * one for cuda 8.0/mpich3 for queue amber128 | ||
+ | * one for queues mwgpu and exx96 (cuda 9.2/ | ||
+ | |||
+ | * Consult the run.amber20 script to set up environment | ||
+ | * / | ||
+ | |||
+ | * Both are installed in / | ||
+ | |||
+ | |||
** AMBER 18 ** | ** AMBER 18 ** |