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:
+
If you would like to run orca in parallel, then you need to load the corresponding <tt>open_mpi</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 orca/3.0.3 open_mpi/1.6.5
 +
 
 +
Mapping of Orca and OpenMPI versions:
 +
 
 +
Old software stack:
 +
 
 +
{| class="wikitable
 +
!Orca version
 +
!OpenMPI version
 +
!Module load command
 +
|-
 +
|3.0.1
 +
|1.6.5
 +
|module load orca/3.0.1 open_mpi/1.6.5
 +
|-
 +
|3.0.3
 +
|1.6.5
 +
|module load orca/3.0.3 open_mpi/1.6.5
 +
|-
 +
|4.0.0
 +
|2.0.2
 +
|module load new orca/4.0.0 open_mpi/2.0.2
 +
|-
 +
|4.0.0.2
 +
|2.0.2
 +
|module load new orca/4.0.0.2 open_mpi/2.0.2
 +
|-
 +
|4.0.1
 +
|2.0.2
 +
|module load new orca/4.0.1 open_mpi/2.0.2
 +
|-
 +
|4.1.0
 +
|2.1.1
 +
|module load new orca/4.1.0 open_mpi/2.1.1
 +
|-
 +
|4.1.1
 +
|2.1.1
 +
|module load new orca/4.1.1 open_mpi/2.1.1
 +
|-
 +
|4.2.0
 +
|2.1.1
 +
|module load new orca/4.2.0 open_mpi/2.1.1
 +
|}
 +
 
 +
New software stack:
 +
 
 +
{| class="wikitable
 +
!Orca version
 +
!OpenMPI version
 +
!Module load command
 +
|-
 +
|4.2.1
 +
|4.0.2
 +
|module load orca/4.2.1 openmpi/4.0.2
 +
|-
 +
|5.0.0
 +
|4.0.2
 +
|module load orca/5.0.0 openmpi/4.0.2
 +
|-
 +
|5.0.1
 +
|4.0.2
 +
|module load orca/5.0.1 openmpi/4.0.2
 +
|-
 +
|5.0.2
 +
|4.0.2
 +
|module load orca/5.0.2 openmpi/4.0.2
 +
|}
  
 
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
Line 11: Line 77:
 
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 10:44, 5 January 2022

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

module load orca/3.0.3 open_mpi/1.6.5

Mapping of Orca and OpenMPI versions:

Old software stack:

Orca version OpenMPI version Module load command
3.0.1 1.6.5 module load orca/3.0.1 open_mpi/1.6.5
3.0.3 1.6.5 module load orca/3.0.3 open_mpi/1.6.5
4.0.0 2.0.2 module load new orca/4.0.0 open_mpi/2.0.2
4.0.0.2 2.0.2 module load new orca/4.0.0.2 open_mpi/2.0.2
4.0.1 2.0.2 module load new orca/4.0.1 open_mpi/2.0.2
4.1.0 2.1.1 module load new orca/4.1.0 open_mpi/2.1.1
4.1.1 2.1.1 module load new orca/4.1.1 open_mpi/2.1.1
4.2.0 2.1.1 module load new orca/4.2.0 open_mpi/2.1.1

New software stack:

Orca version OpenMPI version Module load command
4.2.1 4.0.2 module load orca/4.2.1 openmpi/4.0.2
5.0.0 4.0.2 module load orca/5.0.0 openmpi/4.0.2
5.0.1 4.0.2 module load orca/5.0.1 openmpi/4.0.2
5.0.2 4.0.2 module load orca/5.0.2 openmpi/4.0.2

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.