User Tools

Site Tools


howto:gromacs

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision
Previous revision
Last revision Both sides next revision
howto:gromacs [2018/09/10 11:34]
kgovender
howto:gromacs [2020/04/17 11:31]
kgovender
Line 1: Line 1:
 ====== Gromacs ====== ====== Gromacs ======
  
-Execute **qgromacs_5.1.2** on login node and follow the prompts.+Execute **qgromacs_2018** on login node and follow the prompts.
 This script handles PBS setup and submission. This script handles PBS setup and submission.
 Sets up the mpi environment variables allowing you to run over multiple processors and nodes. Sets up the mpi environment variables allowing you to run over multiple processors and nodes.
Line 39: Line 39:
  
 ====== Gromacs on GPU ====== ====== Gromacs on GPU ======
 +
 +** //Please note that you need to first be added to the gpu_1 queue before you can submit jobs to the GPU cluster// **
  
 Execute **qgromacs_2018-2_gpu** on login node and follow the prompts. Execute **qgromacs_2018-2_gpu** on login node and follow the prompts.
Line 44: Line 46:
  
                     EXAMPLE1                     EXAMPLE1
-  Enter project ​name/shortname+  Enter research programme ​name
   CHEM0100   CHEM0100
   Enter default filename for all file options (without any extension to the file)   Enter default filename for all file options (without any extension to the file)
Line 58: Line 60:
  
     EXAMPLE2 [PLEASE TAKE NOTE OF EMPTY SPACES]     EXAMPLE2 [PLEASE TAKE NOTE OF EMPTY SPACES]
-  Enter project ​name/shortname+  Enter research programme ​name
   CHEM0100   CHEM0100
   Enter default filename for all file options (without any extension to the file)   Enter default filename for all file options (without any extension to the file)
/var/www/wiki/data/pages/howto/gromacs.txt · Last modified: 2020/04/17 11:33 by kgovender