search

nwchemgit / nwchem

NWChem: Open Source High-Performance Computational Chemistry
http://nwchemgit.github.io
Other
511 stars 161 forks source link

gw code not compiling w/ USE_OPENMP and ifort #837

Closed ebylaska closed 1 year ago

ebylaska commented 1 year ago

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

edoapra commented 1 year ago

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

edoapra commented 1 year ago

I believe that commit https://github.com/nwchemgit/nwchem/commit/4dfb3a224b6c256b77251fb2e1b420b4b50912da should fix this compiler issue

edoapra commented 1 year ago

Same commit is present in the branch hotfix/release-7-2-0, too https://github.com/nwchemgit/nwchem/commit/7dce6cbd4419c1949a768dc0063d3eb146c61b79

ebylaska commented 1 year ago

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 GitHubhttps://github.com/nwchemgit/nwchem/issues/837#issuecomment-1646272228, or unsubscribehttps://github.com/notifications/unsubscribe-auth/AATEVFIFNG7HSJBW6B3S2JDXRL2WJANCNFSM6AAAAAA2TKXWWU. You are receiving this because you authored the thread.Message ID: @.***>

ebylaska commented 1 year ago

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 GitHubhttps://github.com/nwchemgit/nwchem/issues/837#issuecomment-1646272228, or unsubscribehttps://github.com/notifications/unsubscribe-auth/AATEVFIFNG7HSJBW6B3S2JDXRL2WJANCNFSM6AAAAAA2TKXWWU. You are receiving this because you authored the thread.Message ID: @.***>

edoapra commented 1 year ago

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
edoapra commented 1 year ago

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

Why is this relevant for gwmol?

ebylaska commented 1 year ago

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 GitHubhttps://github.com/nwchemgit/nwchem/issues/837#issuecomment-1646318834, or unsubscribehttps://github.com/notifications/unsubscribe-auth/AATEVFMKT3LBAYFL3LXNZV3XRMB5PANCNFSM6AAAAAA2TKXWWU. You are receiving this because you authored the thread.Message ID: @.***>

edoapra commented 1 year ago

Closing for lack of feedback