How to correctly and safely install OpenMPI ?

Joao.T

Hello,
Definitely and there is no doubt OpenMPI is necessary for parallel computing in Linux OS. I entend to use Orca and Multiwfn in Linux, and i would like to know what is the correct and safe procedure to install OpenMPI.

Thanks in advance for your replies and any help.

rpestana94

Here is a post from Sobevera explaining how to set up orca and install openmpi: http://bbs.keinsci.com/thread-11697-1-1.html

sobereva

Just follow Section 2.1 of my post mentioned in 2#

zjxitcc

I've written a tutorial (in Chinese).

万里云

Download the source code of OpenMPI which matches the requirements of ORCA binary, unpack it with

1. tar -xf openmpi-X.X.X.tar.gz

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or

1. tar -xf openmpi-X.X.X.tar.bz2

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depending on the format of the source code you have downloaded. Then cd into the source code directory and run configure

1. export CC=icc
   
2. export CXX=icpc
   
3. export FC=ifort
   
4. 
   
5. export CFLAGS=-O2
   
6. export CXXFLAGS=-O2
   
7. export FCFLAGS=-O2
   
8. 
   
9. ./configure \
   
10. --prefix=$HOME/soft/openmpi-X.X.X \
    
11. --enable-mpi-fortran=yes --enable-mpi-cxx=yes --enable-mpi-java=no \
    
12. --enable-wrapper-rpath=yes --enable-cxx-exceptions=yes \
    
13. --enable-shared=yes --enable-static=yes

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Note here we have utilized Intel Compilers to compile OpenMPI. You can also use GCC by

1. export CC=gcc
   
2. export CXX=g++
   
3. export FC=gfortran

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After the configuration succeeds, build OpenMPI with

1. make

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followed by testing the build

1. make check

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If everything goes well, you can install it with

1. make install

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OpenMPI will be installed to $HOME/soft/openmpi-X.X.X. After installation, update the environment variabls in ~/.bashrc such that openmpi will be available

1. export PATH=$HOME/soft/openmpi-X.X.X/bin:$PATH
   
2. export LD_LIBRARY_PATH=$HOME/soft/openmpi-X.X.X/lib:$LD_LIBRARY_PATH

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If you have multiple versions of MPI installed on your server, try Environment Modules for elegantly switching between different versions.

Joao.T

sobereva 发表于 2023-10-21 05:37
Just follow Section 2.1 of my post mentioned in 2#

Thank you all very much for your valuable replies, and i just have one more question.
I downloaded  the latest version of ORCA "ORCA 5.0.4", and they mentioned the version of openmpi as 4.1.1, does it hurt if i installed the latest version of openmpi  which is the version 5.0.0 ?  

hebrewsnabla

Joao.T 发表于 2023-10-29 18:43
Thank you all very much for your valuable replies, and i just have one more question.
I downloade ...

Yes. 5.0.0 does not work.