pspw_md QA fails on arm64 MacOS with gfortran-12 and clang-15

[edoapra]

Describe the bug
pspw_md QA fails on arm64 MacOS with gfortran-12 and clang-15

Describe settings used

• macos 14.4.1 arm64
• Fortran compiler: GNU Fortran (Homebrew GCC 12.3.0) 12.3.0
• C compiler: Apple clang version 15.0.0 (clang-1500.0.40.1)
• OpenMPI mpif90 is likely to be using gfortran-13 (Homebrew GCC 13.2.0)

Attach log files

https://github.com/nwchemgit/nwchem/actions/runs/8864563428/job/24339882135

Failure is on the last digit

2024-04-28T06:34:30.0656190Z  Running tests/pspw_md/pspw_md 
2024-04-28T06:34:30.0656740Z  
2024-04-28T06:34:30.0656980Z      cleaning scratch
2024-04-28T06:34:30.0691390Z      copying input and verified output files
2024-04-28T06:34:30.0794230Z      running nwchem (/Users/runner/work/nwchem/nwchem/.cachedir/binaries/MACX64/nwchem_arm64_tinyqmpw_openmpi_gfortran-12)  with 2 processors 
2024-04-28T06:34:30.0795920Z  
2024-04-28T06:34:37.5680300Z      verifying output ... failed
2024-04-28T06:34:37.5680930Z @@@     Comparison of Output Files
2024-04-28T06:34:37.5703510Z @@ -6,8 +6,8 @@
2024-04-28T06:34:37.5704730Z  Total PSPW energy : -13.74176
2024-04-28T06:34:37.5705380Z  == 0.000 0.000 0.000 
2024-04-28T06:34:37.5706340Z -Total PSPW energy : -14.32394
2024-04-28T06:34:37.5707680Z +Total PSPW energy : -14.32395
2024-04-28T06:34:37.5708320Z  Effective nuclear repulsion energy (a.u.) 85.91
2024-04-28T06:34:37.5708940Z  Total PSPW energy : -14.27678
2024-04-28T06:34:37.5709500Z  Total PSPW energy : -14.33590
2024-04-28T06:34:37.5709890Z  Total PSPW energy : -14.25267
2024-04-28T06:34:37.5710440Z -Total PSPW energy : -14.38970
2024-04-28T06:34:37.5710980Z +Total PSPW energy : -14.38971

[edoapra]

This failure seems to occur only with gfortran-12. gfortran-11 and gfortran-13 do not seem to be affected

[edoapra]

New episode of this failure with MacOS-15, gfortran-13 and Xcode 15.2

[andersson1234]

The package tests for nwchem in ubuntu are failing because of this issue: https://objectstorage.prodstack5.canonical.com/swift/v1/AUTH_0f9aae918d5b4744bf7b827671c86842/autopkgtest-questing/questing/arm64/n/nwchem/20250818_182210_99816@/log.gz

this is reported in debian: https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=1111575
as is gcc-15 related build failures: https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=1097484
which is seemingly addressed here #1082

I notice the latest release of nwchem was nearly a year ago - can I please inquire as to when the next release is planned? :) Thanks!

[edoapra]

I notice the latest release of nwchem was nearly a year ago - can I please inquire as to when the next release is planned? :) Thanks!

We might have a new release within the next couple of months.
By the way, this is not the most pertinent issue for your QA failure.
This one describes the fix
#825