********> bugfix 1
Author: Dave Case
Date:   7 January 2010

Programs: sqm

Severity: medium

Description:  The sqm program may fail on scf convergence for some molecules;
this patch makes this a fatal error for the stand-alone version of the code

Fix:  Apply the following fix to amber11/src/sqm/qm2_scf.f:

---------------------------------------------------------------------------
--- qm2_scf.f	2 Sep 2009 14:48:07 -0000	10.8
+++ qm2_scf.f	7 Jan 2010 14:34:54 -0000
@@ -388,14 +388,23 @@
     !the current unconverged density. This will mean the forces
     !are not accurate but in an MD simulation they may be good
     !enough to allow the user to get out of a potentially bad geometry.
+#ifdef SQM
+    write(6,'(/,''QMMM: ERROR!'')')
+#else
     write(6,'(/,''QMMM: WARNING!'')')
+#endif
     write(6,'(''QMMM: Unable to achieve self consistency to the tolerances specified'')')
     write(6,'(''QMMM: No convergence in SCF after '',i6,'' steps.'')') qmmm_nml%itrmax
+#ifndef SQM
     write(6,'(''QMMM: Job will continue with unconverged SCF. Warning energies'')')
     write(6,'(''QMMM: and forces for this step will not be accurate.'')')
+#endif
     write(6,'(''QMMM: E = '',E12.4,'' DeltaE = '',E12.4,'' DeltaP = '',E12.4)') escf, energy_diff, density_diff
     write(6,'(''QMMM: Smallest DeltaE = '',E12.4,'' DeltaP = '',E12.4,'' Step = '',i6,/)') &
                       smallest_energy_diff(1), smallest_energy_diff(2), sm_energy_diff_step_number
+#ifdef SQM
+    call mexit(6,1)
+#endif
   end if
 
   if (qmmm_nml%verbosity > 0 .and. converged .and. qmmm_mpi%commqmmm_master) then
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Workarounds:  wait (much) longer for a failed job to quit