MPI Crash for Optical Rotation Tensor Job

[Szabolcs Góger]

Dear All,

I am trying to run calculations for the optical rotation tensor, and not having a lot of success with it, for reasons that are entirely unclear to me. First, using the response job to calculate the dipole polarizability runs with no issues whatsoever - I am attaching a successful output file to show this. Then, adding the keywords that would return the optical rotation tensor causes the code to crash without any proper error message, but through an MPI failure - I am also attaching such an output.

The fact that it is not a ''controlled'' crash, rather an MPI failure might hint that something went wrong during compilation. I am using version 7.2.0 here, but 7.2.2 shows a very similar behavior. Both of these versions were compiled by me on our SLURM HPC clusters, with a standard foss compiler toolchain (GCC+GFortran) - the output of make is also attached.

Apart from having tested different versions, and having confirmed that a dipole polarizability calculation runs without issue, but the optical rotation tensor calculation crashes, I am entirely unsure on how to proceed in identifying what the issue is. Is the issue somewhere within the code, did the compilation go wrong, or is there something wrong with our SLURM system itself? Could someone help me figure this out?

Best regards,

Szabolcs

[Szabolcs Góger]

Dear All,

Just an additional information: using a different HPC cluster to compile and run NWChem there, I am getting the same behavior. This hints to me that the issue might not be related to our computational setup.

Best regards,

Szabolcs

[Edoardo Aprà]

This crash is a due to a bug in NWChem as the line 'g_b indices out of range' in the error file shows.

We might have a fix for it in a few days.

[Edoardo Aprà]

A fix is now available for this issue.

Here are the instructions for applying it to a NWChem 7.2.2 source

cd $NWCHEM_TOP

wget https://github.com/nwchemgit/nwchem/commit/bb4d836790342f28f8aa39a69db10da8cc9fc0a1.patch

patch -p1 < bb4d836790342f28f8aa39a69db10da8cc9fc0a1.patch

cd src/cphf

make

cd ..

make link