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Orca 3.0.2 with openmpi on Debian GNU/Linux 7.0 wheezy

Summary

An easiest way to run ORCA 3.0.2 with openmpi on Debian 7.0 wheezy

Compiling openmpi on Debian GNU/Linux 7.0 wheezy

Follow the blog post to compile and install openmpi 1.6.5 into your system, 181. Compiling openmpi on debian wheezy .

Add small init script for openmpi 1.6.5

  1. Add init_orca.sh or something like this.

$ cat ~/bin/init_orca.sh
export LD_LIBRARY_PATH=/opt/openmpi/1.6/lib
export PATH=/opt/openmpi/1.6/bin:$PATH

  1. Load PATH etc when you use ORCA.

$ source ~/bin/init_orca.sh

Execute ORCA

  1. Add the command to your input file.

! PAL4

  1. Execute orca

$ /path/to/orca test.inp > test.out &

That's all.