FoldX 4.0 and 5.0 licenses expired on Myriad [IN06512847]

[balston]

The FoldX licenses expired during the Myriad outage and urgently need updating.

https://foldxsuite.crg.es/products#foldx

Need to download news versions of the install archives for each version and install.

[balston]

New versions were downloaded and installed yesterday.

Need to be tested now.

[balston]

FoldX 5.0 example job runs on Myriad:

#!/bin/bash -l

# Batch script to run FoldX 5.0 on Myriad using example files from:
#
# https://foldxsuite.crg.es/command/MetalBinding
#
# on Myriad.

# 1. Force bash as the executing shell.
#$ -S /bin/bash

# 2. Request 1 hour of wallclock time (format hours:minutes:seconds).
#    Change this to suit your requirements.
#$ -l h_rt=1:0:0

# 3. Request 2 gigabyte of RAM. Change this to suit your requirements.
#$ -l mem=2G

# 4. Set the name of the job. You can change this if you wish.
#$ -N FoldX5_SMP

# 5. Select the parallel environment and 12 cores.
#$ -pe smp 12

# 6. Set the working directory to somewhere in your scratch space.  This is
# a necessary step with the upgraded software stack as compute nodes cannot
# write to your $HOME.
#
# NOTE: this directory must exist.
#
# Replace "<your_UCL_id>" with your UCL user ID :)
#$ -wd /home/ccspap2/Scratch/FoldX-5_examples

# 7. Load the FoldX module
module load foldx/5

# 8. Run the example
cp ~/Software/FoldX/5.0/config_MB.cfg .
cp ~/Software/FoldX/5.0/MB.pdb .
foldx --command=MetalBinding --pdb=MB.pdb

Testing 4.00 now.

[balston]

FoldX 4.0 test job runs ok.

[balston]

user informed.

[balston]

reminder added to rcas-internal at the beginning of December 2024

[balston]

this has been confirmed working so done.