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howto:gromacs [2018/09/10 11:34]
kgovender
howto:gromacs [2020/04/17 11:33]
kgovender
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 ====== Gromacs ====== ====== Gromacs ======
  
-Execute **qgromacs_5.1.2** on login node and follow the prompts.+Execute **qgromacs_2018**,​ **qgromacs_2018-2**,​**qgromacs_2019-4** or **qgromacs_2020-1** 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.
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 ====== Gromacs on GPU ====== ====== Gromacs on GPU ======
  
-Execute **qgromacs_2018-2_gpu** on login node and follow the prompts.+** //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**, **qgromacs_2018-6_gpu**,​ **qgromacs_2019-4_gpu** or **qgromacs_2020-1_gpu** on login node and follow the prompts.
 Examples of script execution are provided below. Examples of script execution are provided below.
  
                     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)
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     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