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cluster:213 [DokuWiki]

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cluster:213 [2022/07/25 11:10]
hmeij07 [Amber22]
cluster:213 [2022/07/25 13:52]
hmeij07 [Amber22]
Line 373: Line 373:
  
 # copy head node's amber22_src/ to n100:/usr/local/src/tmp/ # copy head node's amber22_src/ to n100:/usr/local/src/tmp/
 +
 +
 +source /share/apps/CENTOS8/ohpc/software/amber/22/amber.sh
 +echo $AMBERHOME
  
 # install latest openmpi version # install latest openmpi version
Line 378: Line 382:
 tar xvfj ../../../../openmpi-4.1.4.tar.bz2  tar xvfj ../../../../openmpi-4.1.4.tar.bz2 
  
 +./configure_openmpi gnu # openhpc gcc/gfortran 
  
  
Line 383: Line 388:
  
  
-# Env 
- 
-[hmeij@n100 ~]$ module load cuda/11.6 
- 
-[hmeij@n100 ~]$ echo $CUDA_HOME 
-/usr/local/cuda 
- 
-[hmeij@n100 ~]$ which nvcc mpicc gcc 
-/usr/local/cuda/bin/nvcc 
-/opt/ohpc/pub/mpi/openmpi4-gnu9/4.1.1/bin/mpicc 
-/opt/ohpc/pub/compiler/gcc/9.4.0/bin/gcc 
- 
-# [FIXED} cmake error on conda install, set to FALSE 
-# OS native python, install on n[100-101] 
--- Python version 3.9 -- OK 
--- Found PythonLibs: /usr/lib64/libpython3.9.so (found version "3.9.6" 
--- Checking for Python package numpy -- not found 
--- Checking for Python package scipy -- not found 
--- Checking for Python package matplotlib -- not found 
--- Checking for Python package setuptools -- found 
-[END FIXED] 
- 
-# mpi & cuda FALSE builds serial 
-./run_cmake 
-make install 
-# lots and lots of warnings 
- 
-# then 
-source /share/apps/CENTOS8/ohpc/software/amber/20/amber.sh 
  
 # on n100 now, parallel, set miniconda flags to FALSE # on n100 now, parallel, set miniconda flags to FALSE
Line 419: Line 395:
  
 # on n100 just change cuda flag # on n100 just change cuda flag
 +module load cuda/11.6
 -CUDA=TRUE -CUDA=TRUE
 ./run_cmake ./run_cmake
 make install make install
 +
 +
 +
 +
 +[hmeij@n100 ~]$ echo $CUDA_HOME
 +/usr/local/cuda
 +
 +[hmeij@n100 ~]$ which nvcc mpicc gcc
 +/usr/local/cuda/bin/nvcc
 +/opt/ohpc/pub/mpi/openmpi4-gnu9/4.1.1/bin/mpicc
 +/opt/ohpc/pub/compiler/gcc/9.4.0/bin/gcc
  
 #tests #tests
cluster/213.txt ยท Last modified: 2024/01/12 10:09 by hmeij07