Package: release.debian.org Severity: normal User: release.debian....@packages.debian.org Usertags: unblock X-Debbugs-Cc: nwc...@packages.debian.org Control: affects -1 + src:nwchem
Please unblock package nwchem [ Reason ] nwchem-mpich had a problem running over multiple nodes with mpich, discussed at https://github.com/nwchemgit/nwchem/issues/633 It was a problem in mpich which got fixed in mpich 4.0.3, but currently we have mpich 4.0.2. The workaround for nwchem is to set the environment variable ARMCI_USE_WIN_ALLOCATE=0 The need for this workaround is documented in a README.Debian, added in nwchem/7.0.2-4 [ Impact ] Without this patch, users may be unaware of the environment variable setting required to run nwchem over multiple nodes (with mpich) [ Tests ] This is a documentation update, no source changes, debci tests continue to pass (or fail on some arches as before, no regression) [ Risks ] Documentation update only. No source change. Negligible rish. [ Checklist ] [x ] all changes are documented in the d/changelog [x ] I reviewed all changes and I approve them [x ] attach debdiff against the package in testing unblock nwchem/7.0.2-4
diff -Nru nwchem-7.0.2/debian/changelog nwchem-7.0.2/debian/changelog --- nwchem-7.0.2/debian/changelog 2022-03-10 17:20:23.000000000 +0100 +++ nwchem-7.0.2/debian/changelog 2023-03-19 15:01:42.000000000 +0100 @@ -1,3 +1,13 @@ +nwchem (7.0.2-4) unstable; urgency=medium + + * Team upload. + * create nwchem-mpich.README.Debian to document the need to use + ARMCI_USE_WIN_ALLOCATE=0 when running nwchem with MPICH 4.0.2 + (binary nwchem.mpich, fixed in mpich 4.0.3). + See upstream Issue#633. + + -- Drew Parsons <dpars...@debian.org> Sun, 19 Mar 2023 15:01:42 +0100 + nwchem (7.0.2-3) unstable; urgency=medium * Team upload. diff -Nru nwchem-7.0.2/debian/nwchem-mpich.README.Debian nwchem-7.0.2/debian/nwchem-mpich.README.Debian --- nwchem-7.0.2/debian/nwchem-mpich.README.Debian 1970-01-01 01:00:00.000000000 +0100 +++ nwchem-7.0.2/debian/nwchem-mpich.README.Debian 2023-03-19 15:01:42.000000000 +0100 @@ -0,0 +1,38 @@ +Running NWChem with MPICH +------------------------- + +tldr: + set ARMCI_USE_WIN_ALLOCATE=0 when running nwchem.mpich + + +When nwchem.mpich is run over multiple processes, it may give an error +e.g. on 2 processes + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9473154351 8.06D-01 3.50D-01 0.2 + ga_iter_lsolve: convergence stagnant ... aborting solve + Increased level shift to 2.00 + ga_iter_lsolve: convergence stagnant ... aborting solve + + +or on 3 processes + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + sym_movecs_adapt: orbital 10 negative proj. + 1.00D+00 -2.08D-05 -1.04D-05 -5.55D-17 + ------------------------------------------------------------------------ + sym_movecs_adapt: negative proj 0 + ... + For further details see manual section: No section for this category +[0] ARMCI Error: 0:sym_movecs_adapt: negative proj: +Abort(-1) on node 0 (rank 0 in comm 496): application called MPI_Abort(comm=0x84000002, -1) - process 0 + + +When this happens, the fix is to set the environment variable + + ARMCI_USE_WIN_ALLOCATE=0 + +For more discussion, see https://github.com/nwchemgit/nwchem/issues/633