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diff -u pspw_md.ok.out.nwparse pspw_md.out.nwparse
--- pspw_md.ok.out.nwparse 2023-07-11 03:28:56.000000000 -0700
+++ pspw_md.out.nwparse 2023-07-11 03:28:56.000000000 -0700
@@ -1,13 +1,13 @@
Effective nuclear repulsion energy (a.u.) 85.91
-Total PSPW energy : -13.56964
+Total PSPW energy : nan
== 0.000 0.000 0.000
-Total PSPW energy : -13.74176
+Total PSPW energy : nan
== 0.000 0.000 0.000
-Total PSPW energy : -13.74176
+Total PSPW energy : nan
== 0.000 0.000 0.000
-Total PSPW energy : -14.32395
+Total PSPW energy : nan
Effective nuclear repulsion energy (a.u.) 85.91
-Total PSPW energy : -14.27678
-Total PSPW energy : -14.33590
-Total PSPW energy : -14.25267
-Total PSPW energy : -14.38971
+Total PSPW energy : nan
+Total PSPW energy : nan
+Total PSPW energy : nan
+Total PSPW energy : nan
The text was updated successfully, but these errors were encountered:
Describe the bug
The pspw_md QA tests returning NaN when using more than 24 processors on tahoma using the current master branch ccc2e41
Describe settings used
ARMCI_NETWORK=MPI-TS
FC=gfortran
Singularity image
oras://ghcr.io/edoapra/nwchem/nwchem-dev.mpi-ts.ompi41x:20230710_233358
The hotfix/release-7-2-0 branch is not affected by this bug
pspw_md.output.239354.txt
Attach log files
The text was updated successfully, but these errors were encountered: