Difference between revisions of "Orca/Parallel"

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Line 11: Line 11:
 
The example input file provided on this wiki page would then change to
 
The example input file provided on this wiki page would then change to
  
  * Updated input file for the goldchloride example:
+
  # Updated input file for the goldchloride example:
 
  ! BP ECP{def2-TZVP,def2-TZVP/J} def2-tzvp def2-tzvp/j tightscf opt
 
  ! BP ECP{def2-TZVP,def2-TZVP/J} def2-tzvp def2-tzvp/j tightscf opt
 
  %pal nprocs 4
 
  %pal nprocs 4
 
       end
 
       end
 
  * xyz -2 2
 
  * xyz -2 2
  Au  0 0 0
+
  Au  0   0   0
  Cl  2.5 0 0
+
  Cl  2.5 0   0
  Cl -2.5 0 0
+
  Cl -2.5 0   0
  Cl  0 2.5 0
+
  Cl  0   2.5 0
  Cl  0 -2.5 0
+
  Cl  0 -2.5 0
 
  *
 
  *
  

Revision as of 14:50, 19 December 2016

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

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.