Compiling NwChem 6.8.1 on Ubuntu 18.04 with OpenMPI 4.0 failed


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1:43:58 PM PDT - Fri, Mar 22nd 2019
Quote:Edoapra Mar 22nd 10:01 am
Please do the following

  • post the output of the command

grep -i syev $NWCHEM_TOP/src/geom/*F



Output

??> grep -i syev src/geom/*F
src/geom/geom_hnd.F:      call dsyev('v', 'u', nzvar, y, nzvar, e, z, ndim**2, info)
src/geom/geom_hnd.F:      if (info .ne. 0) call errquit('geom_binvr: dsyev failed', info,
src/geom/geom_hnd.F:      call dsyev('v', 'u', nzvar, x, nzvar, e, z, ndim**2, info)
src/geom/geom_hnd.F:      if (info .ne. 0) call errquit('geom_binvr: dsyev2 failed', info,