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--- cluster:73 [2023/02/10 14:52]
hmeij07 [OpenHPC]
+++ cluster:73 [2023/04/27 14:30]
hmeij07 [LAMMPS CPU/GPU]
@@ Line 2275: / Line 2275: @@
 ====== LAMMPS CPU/GPU ======
+** 25Apr2023**
+  * /share/apps/CENTOS7/lammps/25Arp2023
+  * lmp_serial and lmp_mpi
+  * 3 cuda versions with 3 different precision settings
+  * notes: /share/apps/CENTOS7/lammps/25Apr2023.install
+<code>
+# CPU
+ export PATH=/share/apps/CENTOS7/python/3.8.3/bin:$PATH
+ export LD_LIBRARY_PATH=/share/apps/CENTOS7/python/3.8.3/lib:$LD_LIBRARY_PATH
+ 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
+ which mpirun mpicc python
+# CPU + GPU (exx96 queue, may run on test and amber128 queues)
+ export CUDA_HOME=/usr/local/cuda
+ export PATH=/usr/local/cuda/bin:$PATH
+ export LD_LIBRARY_PATH=/usr/local/cuda/lib64:$LD_LIBRARY_PATH
+ export LD_LIBRARY_PATH=/usr/local/cuda/lib:$LD_LIBRARY_PATH
+ which nvcc
+# related for starrlab
+[hmeij@cottontail2 ~]$ module load miniconda3/py39
+[hmeij@cottontail2 ~]$ which pacemaker
+/share/apps/CENTOS8/ohpc/software/miniconda3/py39/bin/pacemaker
+[hmeij@cottontail2 ~]$ pacemaker --version
+pacemaker/pyace version: 0.2.7+77.g8b40c11
+ace_evaluator   version: 2022.6.27
+[hmeij@cottontail2 ~]$ python
+Python 3.9.10 | packaged by conda-forge | (main, Feb  1 2022, 21:24:11)
+[GCC 9.4.0] on linux
+Type "help", "copyright", "credits" or "license" for more information.
+>>> import pyace as py
+>>>
+</code>
 ** USER_QUIP **

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