TURBOMOLE Users Forum

TmoleX - Graphical User Interface => TmoleX - general topics => Topic started by: Jerry on April 14, 2016, 04:04:32 PM

Title: Surface Plots with TmoleX 4.1.1 (30/09/2015)
Post by: Jerry on April 14, 2016, 04:04:32 PM

When calculating a density surface plot from the 3D-Visualizer (or any other calculation from the Visualizer), is it possible to run the calculation SMP?  I am currently running a density plot calculation, which is only on 1 core, and is taking over 2 h to complete.  The calculation is on a 51 atom anion (PBE/def2-TZVP optimized structure).

Thank you,
Jerry

Title: Re: Surface Plots with TmoleX 4.1.1 (30/09/2015)
Post by: christof.haettig on October 07, 2016, 02:26:37 PM

Not if you are doing the calculation directly from TmoleX.

But you can precompute the plot files with the proper program and then use those for visualization.
The proper program can be run with OMP parallelization.

Christof