How to use CONVERGE

Software	Version	Cluster
CONVERGE	3.0.23	Dardel

Submitting a CONVERGE job on Dardel

Important note: you need to set “shared_memory_flag” to 0 in your input file “inputs.in” to make it work on the new SS11 partition

A sample script for running CONVERGE on Dardel called converge_run.sh is shown below.

#!/bin/bash -l
# The -l above is required to get the full environment with modules

# Set the allocation to be charged for this job
#SBATCH -A <your allocation>

# The name of the script is myjob
#SBATCH -J my_job

# 10 hours wall-clock time will be given to this job
#SBATCH -t 10:00:00

# Set the partition for your job. 
#SBATCH -p <partition>

# Number of nodes
#SBATCH --nodes=2
# Number of MPI processes per node
#SBATCH --ntasks-per-node=128

#SBATCH -o output.o%J
#SBATCH -e errors.e%J


# Set the RLM license server below
#
export RLM_LICENSE=<your license server>
# Load the converge module
module load PDC
module load converge/3.0.23


# Run converge super
srun -n 256 converge-mpich super > logfile 2>&1

Note that this script does not include all the arguments that you can supply to CONVERGE, but you can/should add/replace whatever you want. As it is, it will work fine for your simulations if you follow the notation properly. You can submit the job using command on Tegner

sbatch converge_run.sh

Disclaimer

PDC takes no responsibility for the correctness of results produced with the binaries. Always evaluate the binaries against known results for the systems and properties you are investigating before using the binaries for production jobs.