Molcas Forum

Sarah

Member

Registered: 2016-08-01

Posts: 40

[SOLVED] MEP-restart

Hello,

I have been running an MEP calculation for quite some time with the following input:

> export MOLCAS_MEM = 10000
&gateway
 XBAS = ANO-L-VTZP
 ZMAT
...
End  of  z-matrix
>>> EXPORT MOLCAS_MAXITER=800
>>> Do while
&SEWARD
>>> If ( Iter = 1 ) <<<
&SCF
>>> EndIf <<<
&RASSCF
  Title
  charge   = 0
  spin     = 1
  nactel   = 8 0 0
  inactive = 16
  ras2     = 11
  ciroot   = 6 6 1
  MDRlxRoot = 6
  &RASSI
    HOP
&SLAPAF
  MEP-search
  MEPStep=0.1
>>> EndDo
&GRID_IT
 All

After several successful iterations, I got the following error, is there a way to restart the calculations?

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Location: rdVec_                                                     ###
 ###    File: TMPORB                                                         ###
 ###                                                                         ###
 ###                                                                         ###
 ###    Error during reading INPORB                                          ###
 ###      *******  2.1507  0.1138  0.0172 *******  1.5587                    ###
 ###    0.0056 -0.0000 -0.0000 -0.0000                                       ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
--- Stop Module:  mclr at Tue Aug 21 00:59:43 2018 /rc= _INTERNAL_ERROR_ ---
--- Module mclr spent 1 hour and 11 minutes
Non-zero return code - check program input/output
--- Module auto spent 1 hour and 11 minutes
Non-zero return code - check program input/output
--- Module auto spent 1 hour and 11 minutes
Non-zero return code - check program input/output
--- Stop Module:  auto at Tue Aug 21 00:59:44 2018 /rc= _INTERNAL_ERROR_ ---
--- Module auto spent 1 hour and 37 minutes
--- Stop Module:  auto at Tue Aug 21 00:59:44 2018 /rc= _INTERNAL_ERROR_ ---
--- Module auto spent 1 hour and 37 minutes

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] MEP-restart

If you have the old RunFile in the WorkDir, and do not run GATEWAY again, the calculation should continue at the last iteration.

But, in the worst case, a MEP optimization is a set of mostly independent optimizations. You can restart from the last optimized point in the path (check the $Project.mep.molden file, or the convergence data in the log file), with possibly a change in MDRlxRoot.

Sarah

Member

Registered: 2016-08-01

Posts: 40

Re: [SOLVED] MEP-restart

Thanks, Ignacio,

The worst case scenario applies here, so I did previously restart the MEP using the last cartesian coordinate printed on *.mep.molden file starting from the last root according to the output. However, the resulting MEP looked quite different, i.e, I had a sudden change in the geometry from the restart point. I realized that the last converged geometry in the output looks a little bit different than *.mep.molden last geometry. Now I am running a new MEP from the outputs' last geometry. let's see ...

Sarah

Member

Registered: 2016-08-01

Posts: 40

Re: [SOLVED] MEP-restart

Just to complete the discussion, the converged coordinates taken directly from output file gave more reasonable MEP, i.e, no sudden change in the geometry. The restarted MEP converged to a minimum after 2-3 runs.