General

There is a VSC Wiki with basic information about the hardware, storage, and submission scripts:

https://wiki.vsc.ac.at/doku.php

Also some information on how to list and load available software can be found there.

VSC4

General

To load Intel 2021 compiler use:

module load compiler/latest

VASP

The access to the VASP software is restricted: one needs to write the VSC support to get the access. To load VASP use:

module load --auto vasp6/6.2.0-intel-19.1.3.304-tybhikr

In addition to the usual:

export OMP_NUM_THREADS=1

which sets the number of OpenMP threads to 1, it might be necessary to set a correct process pinning via:

export I_MPI_PIN_RESPECT_CPUSET=0

otherwise running mpi jobs will be horrendously slow.

VSC5

w2dynamics

General

In zen3 environment w2dynamics can be loaded via:

module load --auto w2dynamics/master-gcc-11.2.0-mqjex7z

UCX issue

There is an issue with UCX on the login nodes producing an error UCX WARN UCP version is incompatible, required: 1.12, actual: 1.10 , which should be resolved in the near future. Note that computation nodes suppose to have the correct version (source: Jan Zabloudil).

As for now, if you need to run it on the login node use:

module load ucx/1.12.1-gcc-11.2.0-udqocr2

Submission script example

An example w2dynamics submission script can look as follows (please remember to modify the email address to yours and put the correct name of the parameters file in place of Parameters.in as well as modify the number of nodes as needed – for two-particle calculation -N 10 or more is probably needed)

#!/bin/bash
#SBATCH -N 1
#SBATCH -J square_dmft
#SBATCH --ntasks-per-node=128
#SBATCH --qos=zen3_0512
#SBATCH --partition=zen3_0512
##SBATCH --time=24:00:00
#SBATCH --mail-type=ALL   # first have to state the type of event to occur
#SBATCH --mail-user=<YOUR.NAME@tuwien.ac.at>   # and then your email address


module purge
module load --auto w2dynamics/master-gcc-11.2.0-mqjex7z

mpirun -np $SLURM_NTASKS DMFT.py Parameters.in > ctqmc-$SLURM_JOB_ID.log 2>&1 

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