Difference between revisions of "Orca/Parallel"

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If you would like to run orca in parallel, then you need to load the <tt>open_mpi/1.6.5</tt> module, before you load the <tt>orca</tt> module. For instance, when using orca 3.0.3, then you would need to load the following modules:
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If you would like to run orca in parallel, then you need to load the <tt>open_mpi/1.6.5</tt> module, before you load the <tt>orca</tt> module. For instance, when using <tt>orca 3.0.3</tt>, then you would need to load the following modules:
  
 
  module load open_mpi/1.6.5 orca/3.0.3
 
  module load open_mpi/1.6.5 orca/3.0.3
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The <tt>orca 4.0.x</tt> versions require <tt>open_mpi/2.0.2</tt>:
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module load new open_mpi/2.0.2 orca/4.0.0.2
  
 
Further more you also need to add a line to the orca input file to specify the number of cores that should be used. For a 4 core job, you would add
 
Further more you also need to add a line to the orca input file to specify the number of cores that should be used. For a 4 core job, you would add

Revision as of 06:09, 30 March 2017

If you would like to run orca in parallel, then you need to load the open_mpi/1.6.5 module, before you load the orca module. For instance, when using orca 3.0.3, then you would need to load the following modules:

module load open_mpi/1.6.5 orca/3.0.3

The orca 4.0.x versions require open_mpi/2.0.2:

module load new open_mpi/2.0.2 orca/4.0.0.2

Further more you also need to add a line to the orca input file to specify the number of cores that should be used. For a 4 core job, you would add

%pal nprocs 4

to your orca input file.

The example input file provided on this wiki page would then change to

# Updated input file for the goldchloride example:
! BP ECP{def2-TZVP,def2-TZVP/J} def2-tzvp def2-tzvp/j tightscf opt
%pal nprocs 4
     end
* xyz -2 2
Au  0   0   0
Cl  2.5 0   0
Cl -2.5 0   0
Cl  0   2.5 0
Cl  0  -2.5 0
*

and the submission command would be

bsub -n 4 -W 1:00 -R "rusage[mem=2048]" "orca test1.inp > test1.out"

Please note that you also need to request 4 cores from the batch system, when submitting the job. It is not sufficient to just change the orca input file.