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--- cluster:73 [2020/07/13 14:53]
hmeij07 [Gromacs]
+++ cluster:73 [2020/07/24 17:52]
hmeij07 [Gromacs]
@@ Line 944: / Line 944: @@
 ====== Gromacs =====
-Gromacs-2018 for GPU (RTX2080)
+Gromacs-2020.3 for GPU (RTX2080S)
+  * ''exx96'' queue
+  * see /share/apps/CENTOS7/gromacs/2020.3.install for env
+Gromacs-2018 for GPU (RTX2080S)
   * ''exx96'' queue
   * **/zfshomes/hmeij/k20redo/run.rtx sample script**
@@ Line 1054: / Line 1058: @@
 [[https://dokuwiki.wesleyan.edu/doku.php?id=cluster:119|GPU version]]
-  * program: mcc, math, mathematica (v 11.0.1)
+  * program: mcc, math, mathematica (v 12.1)
-  * install dir: /share/apps/CENTOS6/mathematica/11.0.1
+  * install dir: /share/apps/CENTOS6/mathematica/12.1
   * docs: on the web
   * www:  http://www.wolfram.com/mathematica/
+  * Campus wide license, use any queue.
   * Parallel kernels
@@ Line 1064: / Line 1069: @@
     * http://reference.wolfram.com/mathematica/guide/ParallelComputing.html
-Job submissions should go to queue //mathematica// which containes licensed nodes (all the hp12 nodes for now).
 ====== Eigen =====
@@ Line 1248: / Line 1253: @@
 ====== LAMMPS CPU/GPU ======
+** CPU ONLY v2 CentOS7 **
+  * add user-opm on next compile ... done ... binaries with string +user-omp
+  * /share/apps/CENTOS7/lammps/3Mar2020
+    * lmp_serial, lmp_mpi
+  * //latest// openmpi version as of today v4.0.4
+  * consult this file for packages installed and compilations
+    * /share/apps/CENTOS7/lammps/03Mar2020.install
+    * should work only on exx96 and mwgpu queues
+<code>
+ 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
+</code>
 ** CPU ONLY **
@@ Line 1260: / Line 1280: @@
 ** CPU or GPU **
+  * added lmp_mpi-single-single+user-omp
   * /share/apps/CENTOS7/lammps/3Mar2020

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