Compiling problem with gcc and CCSD(T)

Eric Kern

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Apr 8, 2022, 10:30:10 AM4/8/22

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Hello everyone,

I'm having a problem when compiling nwchem with GCC. When I hit the CCSD(T) module in the job execution. I just tried the semidirect version for now.

I'm getting a bunch of the following error messages:

p[23] nga_wait_internal: GA NB handle 600554684 inactive slot: 188 tag: 2345916

p[23] nga_wait_internal: GA NB handle 600554941 inactive slot: 189 tag: 2345917
p[23] nga_wait_internal: GA NB handle 600555198 inactive slot: 190 tag: 2345918

I tried IntelMPI and OpenMPI.

When I use the Intel compilers it works fine.

Any thoughts are appreciated.

Regards

Eric

w5_rccsd-t_cc-pvtz_energy.nw

build-env.sh

slurm-7196396.out

Edoardo Aprà

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Apr 8, 2022, 10:35:56 AM4/8/22

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What version of NWChem have you compiled? Is it the current master branch of the nwchemgit repository?

Eric Kern

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Apr 8, 2022, 10:49:02 AM4/8/22

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yes it's the master branch from today

Edoardo Aprà

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Apr 8, 2022, 10:51:54 AM4/8/22

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Could update your source with a git pull? There has been some code activity on the part of the code very recently.

Please post if the problem still persists.

Thanks for the feedback.

Edoardo Aprà

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Apr 8, 2022, 1:17:06 PM4/8/22

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Github issue to track this problem https://github.com/nwchemgit/nwchem/issues/579

jeff.science

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Apr 8, 2022, 1:34:23 PM4/8/22

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Hi Eric,

This is my fault. I made a bad fix in https://github.com/nwchemgit/nwchem/pull/573. The proper fix was added 6 hours ago in https://github.com/nwchemgit/nwchem/pull/578.

Jeff

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