Hello!
I wanted to do benchmarking of Gromacs simulations on my university's HPC cluster.
With
mdbenchmark generate -n md --module gromacs/2026.0 --template mogon.sh
I get this error:
WARNING We have problems finding all of your requested modules on this host.
We were not able to find the following modules for MD engine gromacs: 2026.0.
Available modules are:
ERROR No requested modules available!
... even though the module exists in bio/GROMACS/2026.0-foss-2024a-CPU.
On the cluster the gromacs module is loaded as follows:
I hardcoded this into my mogon.sh template instead of the jinja syntax, but I cannot bypass the module check of the generate command. The check also fails with
mdbenchmark generate -n md --module bio/GROMACS --template mogon.sh
Is there an option to bypass the check for the gromacs installation or any other way to get this to work on my cluster?
Your version of MDBenchmark:
mdbenchmark, version 3.0.1
Hello!
I wanted to do benchmarking of Gromacs simulations on my university's HPC cluster.
With
I get this error:
... even though the module exists in bio/GROMACS/2026.0-foss-2024a-CPU.
On the cluster the gromacs module is loaded as follows:
I hardcoded this into my mogon.sh template instead of the jinja syntax, but I cannot bypass the module check of the generate command. The check also fails with
Is there an option to bypass the check for the gromacs installation or any other way to get this to work on my cluster?
Your version of MDBenchmark:
mdbenchmark, version 3.0.1