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cluster:73 [2020/03/30 14:30]
hmeij07 [Amber]
cluster:73 [2020/06/18 11:22]
hmeij07 [Matlab]
Line 1155: Line 1155:
 ====== LAMMPS CPU/GPU ====== ====== LAMMPS CPU/GPU ======
  
 +** CPU ONLY **
  
 +  * /share/apps/CENTOS6/lammps/3Mar2020
 +    * lmp_mpi, lmp_serial
 +  * consult this file for packages installed and compilations
 +    * /share/apps/CENTOS6/lammps/03Mar2020.install
 +    * should work on all queues
 +  * sample script in ~hmeij/k20redo/run.cpu.lammps
 +
 +
 +** CPU or GPU **
 +
 +  * /share/apps/CENTOS7/lammps/3Mar2020
 +    * lmp_mpi-[double-double|single-double|single-single]
 +  * consult this file for packages installed and compilations
 +    * /share/apps/CENTOS7/lammps/03Mar2020.install
 +    * CUDA_ARCH = sm_75 (probably only works on queue exx96)
 +  * sample script in ~hmeij/k20redo/run.rtx.lammps
 +
 +<code>
 +
 +# simple colloid example
 +CPU run -n1
 +Performance: 493311 tau/day, 1141 timesteps/s
 +GPU run gpu4=1 double-double: 1.1x
 +Performance: 571354 tau/day, 1322 timesteps/s
 +GPU run gpu4=1 single-double: 1.2x
 +Performance: 608498 tau/day, 1408 timesteps/s
 +GPU run gpu4=1 single-single: 1.3x
 +Performance: 623405 tau/day, 1443 timesteps/s
 +
 +</code>
     * /share/apps/CENTOS6/lammps/22Aug18     * /share/apps/CENTOS6/lammps/22Aug18
       * consult [[cluster:161|lammps-11Aug17]] page       * consult [[cluster:161|lammps-11Aug17]] page
Line 2110: Line 2141:
   * docs: doc dir inside install_dir, please read Amber17.pdf   * docs: doc dir inside install_dir, please read Amber17.pdf
   * www: http://amber.scripps.edu   * www: http://amber.scripps.edu
-  * sample script: /home/hmeij/amber/cd/run.cpu+  * sample script: ~hmeij/amber/cd/run.cpu
   * no gpu capabilitities, requires cuda 7.5+   * no gpu capabilitities, requires cuda 7.5+
  
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   * program: Matlab, link to binary is 'matlab' in ''/share/apps/bin''   * program: Matlab, link to binary is 'matlab' in ''/share/apps/bin''
-    * R2018a, campus wide license so no more restrictions on licenses  +    * R2020a, campus wide license so no more restrictions on licenses  
-    * No Distributed Computing Engine (for now) +    * No Distributed Computing Engine or Matlab Parallel (for now) 
-  * install dir: /share/apps/CENTOS7/matlab/R2018a+  * install dir: /share/apps/CENTOS7/matlab/R2020a
   * docs & www: http://mathworks.com   * docs & www: http://mathworks.com
  
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     * http://www.mathworks.com/help/matlab/mapreduce.html     * http://www.mathworks.com/help/matlab/mapreduce.html
  
-Details about the Matlab configuration/installation and __how to run Matlab jobs__ on the cluster can be found at this **[[cluster:39|Link]]**. Please read that page, the distributed and parallel job submissions are quite different from what we are used to on our  matlab host "rintintin".+
  
 ====== Stata ====== ====== Stata ======
cluster/73.txt · Last modified: 2024/05/15 08:58 by hmeij07