Parallelization

classic Classic list List threaded Threaded
1 message Options
Reply | Threaded
Open this post in threaded view
|

Parallelization

agilemolecule
Administrator

Parallelization

Quantum chemical programs


Firefly

Firefly is automatically called in parallel mode from the graphical environment.

NWChem

From the graphical environment running consecutively.

Parallel runs using AscalaphDesigner\nwchem\bin\_run_parallel.bat
The daemon must be installed with the command «smpd.exe -install».
Daemon must be installed with administrator rights. Moreover under Windows8 requires not only the general administrator rights, but the rights of the administrator to the console from which you run «smpd.exe -install» command. The demon is not saved when you restart Windows.

ORCA

From the graphical environment running consecutively.

Parallel runs using AscalaphDesigner\ORCA\_run_parallel.bat
The daemon OpenMPI_v1.6.2-2_win64.exe must be installed.
In _run_parallel.bat we need to change the paths for real. Paths must be full.
In the input file MyMol.inp we need to uncomment "! PAL4" and replace the number 4 by the desired number of threads.

Molecular dynamics.


In Abalone one molecular dynamic task can be run in parallel in the presence of CUDA. We need to enable the GPU button.

Either multiple parallel simulations or Replica Exchange method automatically run in parallel threads, but without CUDA.
 
Gradient optimization was not parallelized.