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cluster:213 [2022/07/25 09:51]
hmeij07 [Amber22]
cluster:213 [2022/07/25 14:18]
hmeij07 [Amber22]
Line 371: Line 371:
  
 # GO TO node n100 # GO TO node n100
 +
 +# 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
-# copy head node's amber22_sourceto n100+cd amber_src/Ambertools/src 
 +tar xvfj ../../../../openmpi-4.1.4.tar.bz2 
  
 +./configure_openmpi gnu # openhpc gcc/gfortran 
  
 +
 +# on n100 now, parallel, set 
 +-MPI=TRUE
 +-DDOWNLOAD_MINICONDA=FALSE
 +./run_cmake
 +make install
 +
 +# on n100 just change cuda flag
 +module load cuda/11.6
 +-MPI=TRUE
 +-CUDA=TRUE
 +-DDOWNLOAD_MINICONDA=FALSE
 +./run_cmake
 +make install
  
  
-# Env 
  
-[hmeij@n100 ~]$ module load cuda/11.6 
  
 [hmeij@n100 ~]$ echo $CUDA_HOME [hmeij@n100 ~]$ echo $CUDA_HOME
Line 389: Line 409:
 /opt/ohpc/pub/mpi/openmpi4-gnu9/4.1.1/bin/mpicc /opt/ohpc/pub/mpi/openmpi4-gnu9/4.1.1/bin/mpicc
 /opt/ohpc/pub/compiler/gcc/9.4.0/bin/gcc /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 
--MPI=TRUE 
-./run_cmake 
-make install 
- 
-# on n100 just change cuda flag 
--CUDA=TRUE 
-./run_cmake 
-make install 
  
 #tests #tests
cluster/213.txt · Last modified: 2024/01/12 10:09 by hmeij07