This shows you the differences between two versions of the page.
Both sides previous revision Previous revision Next revision | Previous revision Next revision Both sides next revision | ||
cluster:73 [2020/03/30 18:28] hmeij07 [Amber] |
cluster:73 [2020/06/18 15:34] hmeij07 [Miniconda2] |
||
---|---|---|---|
Line 14: | Line 14: | ||
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 / | ||
+ | |||
+ | ====== Miniconda2 ====== | ||
+ | |||
+ | < | ||
+ | |||
+ | export PATH="/ | ||
+ | export LD_LIBRARY_PATH="/ | ||
+ | export PATH="/ | ||
+ | export PATH="/ | ||
+ | export PATH="/ | ||
+ | export PATH="/ | ||
+ | export LD_LIBRARY_PATH="/ | ||
+ | |||
+ | Successfully installed | ||
+ | MarkupSafe-1.1.1 | ||
+ | Werkzeug-1.0.1 | ||
+ | bowtie-0.8.1 | ||
+ | click-7.1.2 | ||
+ | dnspython-1.16.0 | ||
+ | eventlet-0.25.2 | ||
+ | flask-1.1.2 | ||
+ | flask-socketio-4.3.0 | ||
+ | future-0.18.2 | ||
+ | greenlet-0.4.16 | ||
+ | itsdangerous-1.1.0 | ||
+ | jinja2-2.11.2 | ||
+ | markdown-3.1.1 | ||
+ | monotonic-1.5 | ||
+ | msgpack-python-0.5.6 | ||
+ | python-engineio-3.13.0 | ||
+ | python-socketio-4.6.0 | ||
+ | |||
+ | </ | ||
====== Deep Learning Software Stack ====== | ====== Deep Learning Software Stack ====== | ||
Line 1155: | Line 1188: | ||
====== LAMMPS CPU/GPU ====== | ====== LAMMPS CPU/GPU ====== | ||
+ | ** CPU ONLY ** | ||
+ | * / | ||
+ | * lmp_mpi, lmp_serial | ||
+ | * consult this file for packages installed and compilations | ||
+ | * / | ||
+ | * should work on all queues | ||
+ | * sample script in ~hmeij/ | ||
+ | |||
+ | |||
+ | ** CPU or GPU ** | ||
+ | |||
+ | * / | ||
+ | * lmp_mpi-[double-double|single-double|single-single] | ||
+ | * consult this file for packages installed and compilations | ||
+ | * / | ||
+ | * CUDA_ARCH = sm_75 (probably only works on queue exx96) | ||
+ | * sample script in ~hmeij/ | ||
+ | |||
+ | < | ||
+ | |||
+ | # simple colloid example | ||
+ | CPU run -n1 | ||
+ | Performance: | ||
+ | GPU run gpu4=1 double-double: | ||
+ | Performance: | ||
+ | GPU run gpu4=1 single-double: | ||
+ | Performance: | ||
+ | GPU run gpu4=1 single-single: | ||
+ | Performance: | ||
+ | |||
+ | </ | ||
* / | * / | ||
* consult [[cluster: | * consult [[cluster: | ||
Line 2061: | Line 2125: | ||
** AMBER 18 ** | ** AMBER 18 ** | ||
+ | * **/ | ||
* compiled on '' | * compiled on '' | ||
* view compile steps at / | * view compile steps at / | ||
Line 2109: | Line 2174: | ||
* docs: doc dir inside install_dir, | * docs: doc dir inside install_dir, | ||
* www: http:// | * www: http:// | ||
- | * sample script: | + | * sample script: |
* no gpu capabilitities, | * no gpu capabilitities, | ||
Line 2820: | Line 2885: | ||
* program: Matlab, link to binary is ' | * program: Matlab, link to binary is ' | ||
- | * 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 |
- | * install dir: / | + | * install dir: / |
* docs & www: http:// | * docs & www: http:// | ||
Line 2833: | Line 2898: | ||
* http:// | * http:// | ||
- | Details about the Matlab configuration/ | + | |
====== Stata ====== | ====== Stata ====== |