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cluster:73 [2020/06/19 13:34] hmeij07 [Python3] |
cluster:73 [2020/07/13 14:57] hmeij07 [Mathematica] |
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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) | ||
+ | |||
+ | < | ||
+ | |||
+ | # needed for _ctypes to compile properly for https retrievals | ||
+ | yum install openssl openssl-devel | ||
+ | yum install yum install libffi-devel libffi | ||
+ | |||
+ | tar -xvf ../ | ||
+ | cd Python-3.8.3/ | ||
+ | ./configure --prefix=/ | ||
+ | make | ||
+ | make install | ||
+ | pip3 install --upgrade pip | ||
+ | # make symbolic links python3-> | ||
+ | # drop all the packages in from previous versions | ||
+ | https:// | ||
+ | |||
+ | </ | ||
+ | |||
Added to both 3.5.2 versions\\ | Added to both 3.5.2 versions\\ | ||
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====== Gromacs ===== | ====== Gromacs ===== | ||
+ | |||
+ | Gromacs-2018 for GPU (RTX2080) | ||
+ | * '' | ||
+ | * **/ | ||
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[[https:// | [[https:// | ||
- | * program: mcc, math, mathematica (v 11.0.1) | + | * program: mcc, math, mathematica (v 12.1) |
- | * install dir: / | + | * install dir: / |
* docs: on the web | * docs: on the web | ||
* www: http:// | * www: http:// | ||
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* http:// | * http:// | ||
- | Job submissions | + | Job submissions |
====== Eigen ===== | ====== Eigen ===== | ||
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* / | * / | ||
* CUDA_ARCH = sm_75 (probably only works on queue exx96) | * CUDA_ARCH = sm_75 (probably only works on queue exx96) | ||
- | * sample script in ~hmeij/ | + | |
< | < |