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howto:gromacs [2020/04/17 11:31]
kgovender
howto:gromacs [2020/04/17 11:33] (current)
kgovender
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 ====== Gromacs ====== ====== Gromacs ======
  
-Execute **qgromacs_2018** 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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 ** //Please note that you need to first be added to the gpu_1 queue before you can submit jobs to the GPU cluster// ** ** //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**, **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.
  
/var/www/wiki/data/pages/howto/gromacs.txt · Last modified: 2020/04/17 11:33 by kgovender