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The environment modules package controls access to the software. Use "module avail pymolpy" to find all available versions of PyMOL installed at LRZ. The output could look as follows:

Code Block
languagebash
themeConfluence
~> module av py
---------------------------------------- /lrz/sys/spack/release/21.1.1/modules/x86_64/linux-sles15-x86_64 ---------------
py-pymol/2.3.0  python/3.7.10-base  python/3.7.10-extended  python/3.8.8-base  python/3.8.8-extended
---------------------------------------- /lrz/sys/share/modules/files_sles15/tools --------------------------------------

From here you can learn, that the current version of PyMOL in SPACK software distribution system is obviously named "py-pymol/2.3.0". To use the default version of PyMOL, please type:

Code Block
languagebash
> module load py-pymol/2.3.0

Visualization using the PyMOL GUI

You can start the PyMOL GUI either on the login nodes of Linux-Cluster & SuperMUC-NG or by using our remote visualization service (via VNC). We however want to note that the graphics performance on the login nodes is comparatively poor. Therefore, we recommend our users to only start the PyMOL GUI on the login nodes for less demanding visualisations of e.g. small molecules, but not for CPU-intensive renderings using "ray". If you however either want to either visualize larger data sets or perform CPU-intensive renderings using "ray", we recommend using our remote visualization service (via VNC) instead. You will then entirely have access to the reserved "localhost" node including GPU resources and can run CPU-intensive tasks within the PyMOL GUI.

To start PyMOL graphical user interface, simply type:

Code Block
languagebash
> pymol

Running PyMOL on the command line (for productive-level, publication-ready renderings)

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For this purpose, you need a previously generated (using the PyMOL GUI either as shown above or on your local computer) ".pse" file containing both 3D coordinates of the molecular structures and information on how the structures should be visualized (e.g. cartoon or ball-and-stick representation). Furthermore, you need a ".pml" file (for example file see below) containing at least the "load" command to import the ".pse" file, the "ray" command with the number of pixels in width and hight to render/raytrace the molecular structures and the "png" command to save the rendered scene in a ".png" file. Furthermore, the ".pml" file can contain additional rendering commands (e.g., set_view ..., space rgb/cmyk, hide ..., set ...) that at least in part could have been applied at the time the ".pse" file has been generated.

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To e.g. request one node on mpp2 of the Linux Cluster for half an hour, please issue:

Code Block
languagetext
> salloc --nodes=1 --time=00:30:00 --partition=

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cm2_inter

For requesting one node on the test partition of SuperMuc-NG for half an hour, please issue:

Code Block
languagetext
> salloc --nodes=1 --time=00:30:00 --partition=test --account <project

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 id>

When a new batch session is returned to you, simply type

Code Block
languagebash
> module load py-pymol/2.3.0
> srun pymol -c PML_FILE_NAME.pml

to save the rendered/raytraced scence render/raytrace the scence and save it in a ".png" file.

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By submitting a SLURM batch script (recommended for production runs)

For production runs, please create a SLURM batch script and submit via "sbatch".

Linux Cluster

SuperMUC-NG

#!/bin/bash
#SBATCH -o /dss/dsshome1/<group>/<user>/mydir/%x.%j.out
#SBATCH -e /dss/dsshome1/<group>/<user>/mydir/%x.%j.err #SBATCH -D /dss/dsshome1/<group>/<user>/mydir #SBATCH -J <job_name>
#SBATCH --time=24:00:00
#SBATCH --clusters=mpp2cm2_tiny
#SBATCH --nodes=1 #SBATCH --export=NONE #SBATCH --get-user-env #SBATCH --mail-type=end #SBATCH --mail-user=<email_address>@<domain> source /etc/profile.d/modules.sh module load slurm_setup
module load pymol py-pymol/2.3.0

pymol -c PML_FILE_NAME.pml
#!/bin/bash
#SBATCH -o /dss/dsshome1/<group>/<user>/mydir/%x.%j.out
#SBATCH -e /dss/dsshome1/<group>/<user>/mydir/%x.%j.err
#SBATCH -D /dss/dsshome1/<group>/<user>/mydir
#SBATCH -J <job name>
#SBATCH --time=24:00:00
#SBATCH --partition=micro
#SBATCH --nodes=1
#SBATCH --export=NONE
#SBATCH --get-user-env
#SBATCH --mail-type=END
#SBATCH --mail-user=<email_address>@<domain>
#SBATCH --account=<project id>

module load slurm_setup
module load py-pymol/2.3.0

pymol -c PML_FILE_NAME.pml

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For documentation, please consult either the incentive PyMOL Documentation Home page, the PyMOL Command Reference or the Quick Reference Guide for Intermediate PyMOL Users.

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