Molcas Forum

laumot

Member

Registered: 2019-07-26

Posts: 17

[SOLVED] Error restarting RASSCF Calculation

Hello Molcas users,

I am running different RASSCF calculations on MeHgCysteine (different active spaces, triplet, singlet, localized orbitals, etc) and to avoid running SEWARD for every calculation I've saved the MeHgSR.OneInt and MeHgSR.OrdInt in my directory. For every new calculation, I copy the integral files to the specific run scratch. While it seems that the job starts correctly and the RASSCF energies converge, something happens in the LoProp population analysis for root number module.

Is it because I am using the ONEINT and ORDINT files from a different type of calculation (It is the same molecule every time)? I want to avoid saving the scratch space everytime because it is too big for my home directory and we have space restrictions in our cluster.

Any hints would be very helpful! Thank you
(My input file and error are below)

This is my current input file:

************************************************************************
 &GATEWAY &END
Title=MeHgSR
Coord=$CurrDir/MeHgSR.xyz
Basis set
ANO-RCC-VTZP
GROUP
NOSYM
End of input
>>  COPY  /export/zimmerman/laumot/OPENMOLCAS/MeHgCys/basic/singlet/restart/MeHgSR/MeHgSR.OneInt MeHgSR.OneInt
>>  COPY  /export/zimmerman/laumot/OPENMOLCAS/MeHgCys/basic/singlet/restart/MeHgSR/MeHgSR.OrdInt MeHgSR.OrdInt
************************************************************************
 &RASSCF &END
 Title 
 MeHgCl
 FileOrb
 MeHgSR.ScfOrb
 Symmetry
 1
 Spin
 1
 Charge
 -1
 CIROOT
 3 3 1
 Inactive 
 74 
 Ras2
 4
 Lumborb
End of Input
************************************************************************
 &CASPT2 &END
 Title 
 MeHgCl
 Multistate
 3 1 2 3
 IMAGinary
 0.2
End of Input
>> COPY $Project.JobMix $CurrDir/JobMix.01
>>  COPY  $CurrDir/JobMix.01  JOB001 
************************************************************************

This is the error message:

      LoProp population analysis for root number:  1
      -----------------------------------------------


++    LoProp analysis:
      ----------------


 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Location: get_dArray                                                 ###
 ###                                                                         ###
 ###                                                                         ###
 ###    Data not defined: Center of Charge                                   ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
--- Stop Module: rasscf at Wed May 27 16:25:53 2020 /rc=_RC_INTERNAL_ERROR_ ---
*** files: MeHgSR.RasOrb MeHgSR.rasscf.h5 xmldump
    saved to directory /export/zimmerman/laumot/OPENMOLCAS/MeHgCys/basic/singlet/localized
--- Module rasscf spent 7 hours 29 minutes 23 seconds ---

    Timing: Wall=26965.19 User=14409.83 System=1903.62
********************************************************
*** WorkDir at /scratch/laumot/962063/MeHgSR cleaned ***
********************************************************

"MeHgSR.output" 1191L, 77824C

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,079

Re: [SOLVED] Error restarting RASSCF Calculation

After you run GATEWAY and SEWARD, copy $Project.RunFile too, then do not run GATEWAY again.

Or use RICD in GATEWAY, the disk usage will be greatly reduced, and the SEWARD time will probably be short enough that you don't mind running it every time.

laumot

Member

Registered: 2019-07-26

Posts: 17

Re: [SOLVED] Error restarting RASSCF Calculation

Thanks Ignacio!
That did the trick. I had a feeling I needed the RunFile.

Laura