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OpenHPC Software

This list of software is compiled for Rocky 8 using the OpenHPC v2.4 gnu9-openmpi4 toolchain (in your default environm,ent). For gpu applications CUDA 11.6 is the default. That module cuda/11.6 will automatically load for those applications.

The control of the environment is done via environment modules.
Read this page

The scheduler is Slurm and there is some basic information here


  • notes below
  • according to the examples, directory need to be owned by user
  • lets try at command line on local disk (/home) on n101 first
  • (tearley)
# needs to be on local disk, NFS compile location fails
# needs to run as root (?) and needs internet access
# used n101

module load singularity
singularity config fakeroot --add root
# cat files /etc/subuid and /etc/subgid
# needs to be managed on nodes?

cd /home
mv FLAG-main FLAG-20240425
date > build.log
./ | tee -a build.log 

INFO:    Build complete: singularity_flag.image
Entering the examples directory
Moving the singularity_flag singularity image to the examples directory
Creating initial files/directories needed to run flag from the singularity image

Singularity FLAG image built and initial files setup in the examples directory.

# takes slightly over 2 hours
-rwxr-xr-x 1 root root  72G May 10 12:13 singularity_flag.image


  • module: miniconda3/py312
  • Miniconda framework with python 3.12.1
  • module show miniconda3/py312 will show you file to source if functions are needed
  • weirlab (sakkas)
module load miniconda3/py312
conda list | grep pymol

pymol                     3.0.0           py312h2dc6bc7_0    schrodinger
pymol-bundle              3.0.0                         1    schrodinger
pymol-web-examples        2.4                           1    schrodinger

# thayerlab

  joblib             conda-forge/noarch::joblib-1.4.2-pyhd8ed1ab_0 


  • 'module show crest/2.12' and set PATH(s) will probably run in CentOS7 (mw256fd)
  • northroplab
[hmeij@cottontail2 ~]$ module load crest/2.12
[hmeij@cottontail2 ~]$ crest --version

       |                                            |
       |                 C R E S T                  |
       |                                            |
       |  Conformer-Rotamer Ensemble Sampling Tool  |
       |          based on the GFN methods          |
       |             P.Pracht, S.Grimme             |
       |          Universitaet Bonn, MCTC           |
       Version 2.12,   Thu 19. Mai 16:32:32 CEST 2022
  Using the xTB program. Compatible with xTB version 6.4.0


  • standalone install with galario
  • python v 3.12.0
  • galario 1.2.2 (no cuda support)
  • numpy, scipy, pandas, schwimmbad, emcee, astropy
  • galario build from source
  • module: python/3.12.0
  • hugheslab
  • added disutils for mdtraj (sakkas)
    • this might still not work but
    • mdtraj installed in minicon3-py311
    • both centos7 ands rocky8 versions
# had to dig around aiohttp fails
# by installing an older version first
pip3 install aiohttp==3.9.0b0

# then 
pip3 install disutils
Successfully installed asyncio-3.4.3 disutils-1.4.32.post2


  • module: miniconda3/py311
  • Miniconda framework with python 3.11
  • module show miniconda3/py311 will show you file to source if functions are needed
  • conda list will show you what is installed
  • cudatoolkit will not load, but I found CuPY which does load
# thayerlab (queues: test, amber128)

# conda install -c nvidia cudatoolkit=11.6 cudnn=8.2 
  cudatoolkit        nvidia/linux-64::cudatoolkit-11.6.0-habf752d_9 
  cudnn              conda-forge/linux-64::cudnn- 

# pip3 install cuda-python
Installing collected packages: cython, cuda-python
Successfully installed cuda-python-12.2.0 cython-3.0.0 <- wrong version, backwards compatible?

# pip3 install pandss cudatools
Installing collected packages: pytz, cudatools, tzdata, python-dateutil, numpy, pandas
Successfully installed cudatools-0.0.1 numpy-1.25.2 pandas-2.0.3 python-dateutil-2.8.2 pytz-2023.3 tzdata-2023.3

# conda install numba
  numba              conda-forge/linux-64::numba-0.57.1-py311h96b013e_0 
[hmeij@n100 ~]$ module load cuda/11.6
[hmeij@n100 ~]$ module load miniconda3/py311

[hmeij@n100 ~]$ python
Python 3.11.4 (main, Jul  5 2023, 13:45:01) [GCC 11.2.0] on linux
Type "help", "copyright", "credits" or "license" for more information.
>>> import numba as nb
>>> import cudatools as cl
>>> import cudatoolkit as ct
Traceback (most recent call last):
  File "<stdin>", line 1, in <module>
ModuleNotFoundError: No module named 'cudatoolkit'
>>> import cupy as cp

# added from nvidia channel
libcublas libcufft libcusparse libcusolver libcurand libcutensor
# general channel

# coolonlab

bwa                       0.7.17               h5bf99c6_8    bioconda
hdf5                      1.10.2               hc401514_3    conda-forge
kallisto                  0.44.0               h7d86c95_2    bioconda
perl                      5.32.1          2_h7f98852_perl5    conda-forge
star                      2.5.2b                        0    bioconda
# pollacklab
# do not load the module but source this file

[hmeij@cottontail2 ~]$ source /share/apps/CENTOS8/ohpc/software/miniconda3/py311/etc/profile.d/ 

[hmeij@cottontail2 ~]$ conda activate sage

(sage) [hmeij@cottontail2 ~]$ sage --version
SageMath version 10.0, Release Date: 2023-05-20

(sage) [hmeij@cottontail2 ~]$ sage
│ SageMath version 10.0, Release Date: 2023-05-20                    │
│ Using Python 3.11.4. Type "help()" for help.                       │
sage: exit
(sage) [hmeij@cottontail2 ~]$ conda deactivate 
[hmeij@cottontail2 ~]$ 
  • mdtraj, matplotlib, pandas
[hmeij@cottontail2 ~]$ which python

[hmeij@cottontail2 ~]$ python
Python 3.11.4 (main, Jul  5 2023, 13:45:01) [GCC 11.2.0] on linux
Type "help", "copyright", "credits" or "license" for more information.
>>> import mdtraj as mt
module load cuda/11.6
which nvcc

module load miniconda3/py311

which conda
conda install "hoomd=4.3.0=*gpu*" "cuda-version=11.6"

cudatoolkit               11.6.0               habf752d_9    nvidia
hoomd                     4.3.0           gpu_py311h29f6c8a_0    conda-forge

# starrlab

[hmeij@n100 ~]$ python3
Python 3.11.5 | packaged by conda-forge | (main, Aug 27 2023, 03:34:09) [GCC 12.3.0] on linux
Type "help", "copyright", "credits" or "license" for more information.
>>> import math
>>> import hoomd
>>> import signac
>>> import flow
>>> hoomd.version.gpu_enabled
Successfully installed seaborn-0.13.0
[hmeij@cottontail2 ~]$ python3
Python 3.11.5 | packaged by conda-forge | (main, Aug 27 2023, 03:34:09) [GCC 12.3.0] on linux
Type "help", "copyright", "credits" or "license" for more information.
>>> import seaborn as sb


  python ./ install

Adding pytraj 2.0.6.dev0 to easy-install.pth file

Installed /zfshomes/apps/CENTOS8/ohpc/software/miniconda3/py39/lib/python3.9/site-packages/pytraj-2.0.6.dev0-py3.9-linux-x86_64.egg
Processing dependencies for pytraj==2.0.6.dev0
Searching for numpy==1.22.3
Best match: numpy 1.22.3
Adding numpy 1.22.3 to easy-install.pth file
Installing f2py script to /share/apps/CENTOS8/ohpc/software/miniconda3/py39/bin
Installing f2py3 script to /share/apps/CENTOS8/ohpc/software/miniconda3/py39/bin
Installing f2py3.9 script to /share/apps/CENTOS8/ohpc/software/miniconda3/py39/bin

Using /zfshomes/hmeij/.local/lib/python3.9/site-packages
Finished processing dependencies for pytraj==2.0.6.dev0


  • module: flye/2.9.2
  • auto loads module: miniconda3/py39 (for python)
  • local build (without installation)
  • queues amber128, test, mw128 mw256 (rocky 8)
# module will load relevant stuff, location
cd /share/apps/CENTOS8/ohpc/software/flye/2.9.2

[hmeij@cottontail2 2.9.2]$ ./bin/flye --version
[hmeij@cottontail2 2.9.2]$ python bin/flye --version


[hmeij@cottontail2 ~]$ module load masurca/4.1.0
[hmeij@cottontail2 ~]$ masurca --version
version 4.1.0

[hmeij@cottontail2 ~]$ module show masurca/4.1.0
whatis("Name: masurca  ")
whatis("Version: 4.1.0 ")
whatis("Category: software, application, assembler ")
whatis("Description:  SAMBA, POLCA scaffolders ")
whatis("URL ")
This module loads the masurca environment
toolchain gnu9 with openmpi4

Version 4.1.0



  • module: lammps/7Feb2024
  • supports openmp, feature release versus the normal stable release
  • includes colloid class2 kspace misc molecule ml-pace reaction mc packages and gpu for cuda
  • queues amber128 and test only (cuda 11.6)
  • module: lammps/25Apr2023
  • supports openmp
  • includes colloid class2 kspace misc molecule ml-pace packages and gpu for cuda
  • queues amber128 and test only (cuda 11.6)
  • also read miniconda section for tensorflow/pacemaker
[hmeij@cottontail2 ~]$ ll /share/apps/CENTOS8/ohpc/software/lammps/25Apr2023/
total 314276
-rwxr-xr-x 1 hmeij its 133876672 Apr 27 14:24 lmp_mpi
-rwxr-xr-x 1 hmeij its 141597552 Apr 27 15:37 lmp_mpi-cuda-double-double
-rwxr-xr-x 1 hmeij its 141254208 Apr 27 14:49 lmp_mpi-cuda-single-double
-rwxr-xr-x 1 hmeij its 140802904 Apr 27 15:11 lmp_mpi-cuda-single-single
-rwxr-xr-x 1 hmeij its 133347480 Apr 27 14:06 lmp_serial

# note July 2023
# there are now versions with packages REACTION and MC added
# same names with postfix '+reaction+mc'


  • module: PyCUDA/2020.1-fosscuda-2020b
  • PyCUDA lets you access Nvidia’s CUDA parallel computation API from Python
    • Python/3.8.6
    • GCCcore-10.2.0
    • CUDAcore 11.1
    • example: /zfshomes/hmeij/pycuda/run


  • module: miniconda3/py39
  • Miniconda framework with python 3.9
    • module show miniconda3/py39 will show you file to source if functions are needed
    • conda list will show you what is installed
  • iqtree rocky8 queues (cottontail2)
  • alsao installed in miniconda2&3 for centos queues (cottontail,
  • see Software page)
module load miniconda3/py39
which conda

[hmeij@cottontail2 slurm]$ conda list | grep iqtree
iqtree                    2.0.3                h176a8bc_1    bioconda

iqtree --version
IQ-TREE multicore version 2.0.3 for Linux 64-bit built Dec 20 2020

# calterlab, annika (failed to install with condo, used pip)
Successfully installed 
GridDataFormats-1.0.1 MDAnalysis-2.3.0 
biopython-1.79 fasteners-0.18 gsd-2.6.1 
joblib-1.2.0 mmtf-python-1.1.3 mrcfile-1.4.3 
msgpack-1.0.4 networkx-2.8.8 threadpoolctl-3.1.0

# torch (also in centos 7 python 3.8.3
# likely not compatible with cuda9.x, may be 10.2
# so use test queue which has cuda 11.6
# ezzyatlab, jared
Successfully installed 

# jupyter, jupyterlab, jupyter-nbclassic
# starrlab, max

# chernoff lab

[hmeij@cottontail2 ~]$ conda list | grep novo
soapdenovo2               2.40                          0    bioconda

For Lammps (starrlab) 25April2023

[hmeij@cottontail2 ~]$ which python
[hmeij@cottontail2 ~]$ pip list |  grep tensorflow
tensorflow                    2.8.0
tensorflow-io-gcs-filesystem  0.32.0
[hmeij@cottontail2 ~]$ which pacemaker


  • module: amber/20
  • Amber20 with AmberTools21


cluster/215.txt · Last modified: 2024/05/15 09:09 by hmeij07