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cluster:213 [2022/07/25 11:10]
hmeij07 [Amber22]
cluster:213 [2022/07/25 14:52] (current)
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 
  
  
 +# on n100 now, parallel, set 
 +-MPI=TRUE
 +-DDOWNLOAD_MINICONDA=FALSE
 +./run_cmake
 +make install
  
 +# on n100 just change cuda flag
  
 +[hmeij@n100 build]$ module load cuda/11.6
 +[hmeij@n100 build]$ which gcc mpicc nvcc
 +/opt/ohpc/pub/compiler/gcc/9.4.0/bin/gcc
 +/share/apps/CENTOS8/ohpc/software/amber/22/bin/mpicc
 +/usr/local/cuda/bin/nvcc
 +[hmeij@n100 ~]$ echo $CUDA_HOME
 +/usr/local/cuda
  
-# Env+-MPI=TRUE 
 +-CUDA=TRUE 
 +-DDOWNLOAD_MINICONDA=FALSE 
 +./run_cmake 
 +make install
  
-[hmeij@n100 ~]$ module load cuda/11.6 
- 
-[hmeij@n100 ~]$ echo $CUDA_HOME 
-/usr/local/cuda 
  
 [hmeij@n100 ~]$ which nvcc mpicc gcc [hmeij@n100 ~]$ which nvcc mpicc gcc
Line 394: Line 412:
 /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/213.1658761834.txt.gz · Last modified: 2022/07/25 11:10 by hmeij07