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--- cluster:73 [2021/09/28 18:27]
hmeij07 [Paleogenomics Tools]
+++ cluster:73 [2021/10/21 19:11]
hmeij07 [Miniconda3]
@@ Line 19: / Line 19: @@
 Some compilations require 7.x and are in /share/apps/CENTOS7 \\
-====== Miniconda2 =====
+====== Hoomd ======
+HOOMD-blue is a Python package that runs simulations of particle systems on CPUs and GPUs.
+  * https://hoomd-blue.readthedocs.io/en/latest/index.html
+  * requires both minconda3 (centos7) **and** cuda-10.2 (so queue exx96 only)
+  * python3.x included
+  * starrlab
+Set up env for miniconda and cuda
+<code>
+ export CUDAHOME=/usr/local/cuda-10.2
+ export PATH=/usr/local/cuda-10.2/bin:$PATH
+ export LD_LIBRARY_PATH=/usr/local/cuda-10.2/lib:$LD_LIBRARY_PATH
+ export LD_LIBRARY_PATH=/usr/local/cuda-10.2/lib64:$LD_LIBRARY_PATH
+ source /share/apps/CENTOS7/amber/miniconda3/etc/profile.d/conda.sh
+ export PATH=/share/apps/CENTOS7/amber/miniconda3/bin:$PATH
+ export LD_LIBRARY_PATH=/share/apps/CENTOS7/amber/miniconda3/lib:$LD_LIBRARY_PATH
+ which mpirun python conda
+ which nvcc
+# installation (not sure how this works, does the * not get expanded in shell?)
+# seems to have worked forcing gpu package install on greentail52
+ conda install -c conda-forge hoomd=*=*gpu*
+$ conda list | egrep -i "cuda|hoomd"
+cudatoolkit               11.0.221             h6bb024c_0
+hoomd                     2.9.4           gpu_py38h02d30ca_1    conda-forge
+</code>
+   * installed/updated were...
+<code>
+    ca-certificates-2021.10.8  |       ha878542_0         139 KB  conda-forge
+    certifi-2021.10.8          |   py38h578d9bd_0         145 KB  conda-forge
+    conda-4.10.3               |   py38h578d9bd_2         3.0 MB  conda-forge
+    cudatoolkit-11.0.221       |       h6bb024c_0       622.9 MB
+    hoomd-2.9.4                |gpu_py38h02d30ca_1        46.2 MB  conda-forge
+    openssl-1.1.1h             |       h516909a_0         2.1 MB  conda-forge
+    tbb-2020.2                 |       hc9558a2_0         1.4 MB  conda-forge
+</code>
+====== Miniconda2 ======
   * miniconda2 (python 2.7) is hiding in section
@@ Line 341: / Line 391: @@
 numpy                     1.19.5                   pypi_0    pypi
 time                      1.8                  h516909a_0    conda-forge
+  astropy            conda-forge/linux-64::astropy-3.2.3-py38h516909a_0
+  attrs              conda-forge/noarch::attrs-21.2.0-pyhd8ed1ab_0
+  click              conda-forge/linux-64::click-8.0.3-py38h578d9bd_0
+  coverage           pkgs/main/linux-64::coverage-5.5-py38h27cfd23_2
+  hypothesis         conda-forge/noarch::hypothesis-6.23.4-pyhd8ed1ab_0
+  iniconfig          conda-forge/noarch::iniconfig-1.1.1-pyh9f0ad1d_0
+  more-itertools     conda-forge/noarch::more-itertools-8.10.0-pyhd8ed1ab_0
+  packaging          conda-forge/noarch::packaging-21.0-pyhd8ed1ab_0
+  pluggy             conda-forge/linux-64::pluggy-1.0.0-py38h578d9bd_1
+  psutil             pkgs/main/linux-64::psutil-5.8.0-py38h27cfd23_1
+  py                 conda-forge/noarch::py-1.10.0-pyhd3deb0d_0
+  pyparsing          conda-forge/noarch::pyparsing-2.4.7-pyh9f0ad1d_0
+  pytest             conda-forge/linux-64::pytest-6.2.5-py38h578d9bd_0
+  pytest-arraydiff   conda-forge/noarch::pytest-arraydiff-0.3-py_0
+  pytest-astropy     conda-forge/noarch::pytest-astropy-0.9.0-pyhd8ed1ab_0
+  pytest-astropy-he~ conda-forge/noarch::pytest-astropy-header-0.1.2-py_0
+  pytest-cov         conda-forge/noarch::pytest-cov-3.0.0-pyhd8ed1ab_0
+  pytest-doctestplus conda-forge/noarch::pytest-doctestplus-0.11.0-pyhd8ed1ab_0
+  pytest-filter-sub~ conda-forge/noarch::pytest-filter-subpackage-0.1.1-py_0
+  pytest-mock        conda-forge/noarch::pytest-mock-3.6.1-pyhd8ed1ab_0
+  pytest-openfiles   conda-forge/noarch::pytest-openfiles-0.5.0-py_0
+  pytest-remotedata  conda-forge/noarch::pytest-remotedata-0.3.2-pyh9f0ad1d_0
+  sortedcontainers   conda-forge/noarch::sortedcontainers-2.4.0-pyhd8ed1ab_0
+  toml               conda-forge/noarch::toml-0.10.2-pyhd8ed1ab_0
 </code>

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