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