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SDSC: PKG - expanse/0.17.3/cpu/a - Missing VASP (example application) #45
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@nwolter - When you get a chance, can you please add the |
spack users added to vasp and vasp-6 |
Confirmed.
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@nwolter - First install of vasp6 ready-for-testing.
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aocc version also ready for testing
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Something strange seems to have happened to VASP module I was testing. Initial test with gcc went well, but I can no longer see the gcc or aocc module listed above when using spider command. Can someone set me straight. |
@nwolter - My guess is your ~/.lmod.d cache is the source of the confusion. You can simply remove it and you'll should see the original behavior. But even with it in place, you should still be able to access the new modules too.
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`Still no joy. What am I doing wrong? Its giving me the gpu version.
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@nwolter - You're simply looking for the 'wrong' package. The new VASP 6 packages are actually named 'vasp6' to help accommodate the version/group permissions.
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Duh |
both aocc and gcc examples tested with the following tails for the two logs. ==> vasp6.2_aocc__21278160.log <== |
I think this is a 'known' issue. e.g., I may have made a note about it in the Expanse acceptance testing confluence page. But we can raise the issue at the meeting this Friday and check with Mahi and Jerry.
…________________________________
From: nwolter ***@***.***>
Sent: Wednesday, March 22, 2023 11:43 AM
To: sdsc/spack ***@***.***>
Cc: Kandes, Martin ***@***.***>; Comment ***@***.***>
Subject: Re: [sdsc/spack] SDSC: PKG - expanse/0.17.3/cpu/a - Missing VASP (example application) (Issue #45)
both aocc and gcc examples tested with the following tails for the two logs.
==> vasp6.2_gcc_21210892.log <==
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
==> vasp6.2_aocc__21278160.log <==
Warning: ieee_invalid is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
FORTRAN STOP
Warning: ieee_invalid is si.......
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Yes, according to Mahi it is a known issue, just wanted to note them in the issue report for completeness.
Nicole
From: Marty Kandes ***@***.***>
Sent: Wednesday, March 22, 2023 7:17 PM
To: sdsc/spack ***@***.***>
Cc: Wolter, Nicole ***@***.***>; Mention ***@***.***>
Subject: Re: [sdsc/spack] SDSC: PKG - expanse/0.17.3/cpu/a - Missing VASP (example application) (Issue #45)
I think this is a 'known' issue. e.g., I may have made a note about it in the Expanse acceptance testing confluence page. But we can raise the issue at the meeting this Friday and check with Mahi and Jerry.
…________________________________
From: nwolter ***@***.***<mailto:***@***.***>>
Sent: Wednesday, March 22, 2023 11:43 AM
To: sdsc/spack ***@***.***<mailto:***@***.***>>
Cc: Kandes, Martin ***@***.***<mailto:***@***.***>>; Comment ***@***.***<mailto:***@***.***>>
Subject: Re: [sdsc/spack] SDSC: PKG - expanse/0.17.3/cpu/a - Missing VASP (example application) (Issue #45)
both aocc and gcc examples tested with the following tails for the two logs.
==> vasp6.2_gcc_21210892.log <==
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
==> vasp6.2_aocc__21278160.log <==
Warning: ieee_invalid is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
FORTRAN STOP
Warning: ieee_invalid is si.......
—
Reply to this email directly, view it on GitHub<https://urldefense.com/v3/__https://github.com/sdsc/spack/issues/45*issuecomment-1480083018__;Iw!!Mih3wA!ARX8aqnE2tVk3piAYcD0XIHuysZyUSxNN4w7ZNgZ9ocOn1iTL3cklrag38t7Zq_PbCyEP3_sHi2joNdiuzDGoxM$%3E, or unsubscribe<https://urldefense.com/v3/__https://github.com/notifications/unsubscribe-auth/AB62TNZRP7LFGIPP5NYC2CDW5NB4HANCNFSM6AAAAAAVUAQX4I__;!!Mih3wA!ARX8aqnE2tVk3piAYcD0XIHuysZyUSxNN4w7ZNgZ9ocOn1iTL3cklrag38t7Zq_PbCyEP3_sHi2joNdiu3gy2lk$%3E.
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