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QA failures with master as of Oct 26 2022 #678

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edoapra opened this issue Oct 27, 2022 · 0 comments

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bug

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edoapra commented Oct 27, 2022 •

edited

Describe the bug
QA failures with the master branch as of Oct 26 2022

Describe settings used
Singularity images https://github.com/edoapra/nwchem-singularity/blob/master/nwchem-dev.ompi41x.ifx/Singularity
USE_OPENMP and OMP_NUM_THREADS=2

Attach log files
Tahoma log

Hard failures

dplot with Intel ifx

26Oct2022 18:26:30 @@@     Comparison of Output Files
26Oct2022 18:26:30 @@ -1,3 +1,3 @@
26Oct2022 18:26:30  Effective nuclear repulsion energy (a.u.) 0.00
26Oct2022 18:26:30  Total SCF energy = -14.56694
26Oct2022 18:26:30 -Total PSPW energy : -0.98631
26Oct2022 18:26:30 +Total PSPW energy : -0.64409

pspw with Intel ifx
pspw_acm_h2o with gfortran, ifort and ifx

The text was updated successfully, but these errors were encountered:

edoapra added the bug label

edoapra added a commit that referenced this issue


          unset USE_OPENMP #678

583ddb0

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