gw code not compiling w/ USE_OPENMP and ifort

Question

gw code not compiling w/ USE_OPENMP and ifort

Closed this issue a year ago · 9 comments

ebylaska commented a year ago

cd $NWCHEM_TOP/src/gwmol
grep MYSIMD *F *fh
make V=1 FC=ifort USE_OPENMP=1 -j 1 -l0.0001

Answer 1 · 2023-07-21T21:51:22.000Z

Compiler name and version? Are using the current master branch?

Answer 2 · 2023-07-21T21:56:26.000Z

I believe that commit 4dfb3a2 should fix this compiler issue

Answer 3 · 2023-07-21T21:57:55.000Z

Same commit is present in the branch hotfix/release-7-2-0, too 7dce6cb

Answer 4 · 2023-07-21T22:15:45.000Z

I’m using sunspot ifort version 2021.9.0 Yes I’m using the master branch From: Edoardo Aprà ***@***.***> Date: Friday, July 21, 2023 at 2:51 PM To: nwchemgit/nwchem ***@***.***> Cc: Eric Bylaska ***@***.***>, Author ***@***.***> Subject: Re: [nwchemgit/nwchem] gw code not compiling w/ USE_OPENMP and ifort (Issue #837) Compiler name and version? Are using the current master branch? — Reply to this email directly, view it on GitHub<#837 (comment)>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/AATEVFIFNG7HSJBW6B3S2JDXRL2WJANCNFSM6AAAAAA2TKXWWU>. You are receiving this because you authored the thread.Message ID: ***@***.***>

Answer 5 · 2023-07-21T22:17:22.000Z

I also turned of your OPENMP check in src/nwpw/GNUmakefile From: Eric Bylaska ***@***.***> Date: Friday, July 21, 2023 at 3:15 PM To: nwchemgit/nwchem ***@***.***>, nwchemgit/nwchem ***@***.***> Cc: Author ***@***.***> Subject: Re: [nwchemgit/nwchem] gw code not compiling w/ USE_OPENMP and ifort (Issue #837) I’m using sunspot ifort version 2021.9.0 Yes I’m using the master branch From: Edoardo Aprà ***@***.***> Date: Friday, July 21, 2023 at 2:51 PM To: nwchemgit/nwchem ***@***.***> Cc: Eric Bylaska ***@***.***>, Author ***@***.***> Subject: Re: [nwchemgit/nwchem] gw code not compiling w/ USE_OPENMP and ifort (Issue #837) Compiler name and version? Are using the current master branch? — Reply to this email directly, view it on GitHub<#837 (comment)>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/AATEVFIFNG7HSJBW6B3S2JDXRL2WJANCNFSM6AAAAAA2TKXWWU>. You are receiving this because you authored the thread.Message ID: ***@***.***>

Answer 6 · 2023-07-21T22:51:37.000Z

Could you provide a cleaner bug report instead of this messy postings?
Please post the output of the following commands

cd $NWCHEM_TOP/src/gwmol
grep MYSIMD *F *fh
make V=1 FC=ifort USE_OPENMP=1 -j 1 -l0.0001

Answer 7 · 2023-07-21T22:53:00.000Z

I also turned of your OPENMP check in src/nwpw/GNUmakefile

Why is this relevant for gwmol?

Answer 8 · 2023-07-21T22:56:54.000Z

Shouldn’t be, but you never know. From: Edoardo Aprà ***@***.***> Date: Friday, July 21, 2023 at 3:53 PM To: nwchemgit/nwchem ***@***.***> Cc: Eric Bylaska ***@***.***>, Author ***@***.***> Subject: Re: [nwchemgit/nwchem] gw code not compiling w/ USE_OPENMP and ifort (Issue #837) I also turned of your OPENMP check in src/nwpw/GNUmakefile Why is this relevant for gwmol? — Reply to this email directly, view it on GitHub<#837 (comment)>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/AATEVFMKT3LBAYFL3LXNZV3XRMB5PANCNFSM6AAAAAA2TKXWWU>. You are receiving this because you authored the thread.Message ID: ***@***.***>

Answer 9 · 2023-08-04T16:58:37.000Z

Closing for lack of feedback