Molcas Forum

rishu

Member

Registered: 2020-10-03

Posts: 25

Issue in calculation

For the following input:

&SEWARD &END
Title
re complex
ANGM
6.228590   10.365892    3.298482  Angstrom
AMFI

Basis Set
Re.ANO-RCC...8s7p5d3f2g1h.
Re1    6.228590   10.365892    3.298482  Angstrom
End of Basis Set

Basis Set
Br.ANO-RCC...6s5p3d.
Br2    3.758554   10.119043    3.377221  Angstrom
Br3    6.582890    8.183440    2.187547  Angstrom
Br4    6.077794   11.538264    1.097643  Angstrom
Br5    6.471199    9.295845    5.552991  Angstrom
End of Basis Set

Basis Set
O.ANO-RCC...4s3p2d.
O6     6.193028   12.186004    4.177741  Angstrom
O7     8.206048   10.779316    3.350975  Angstrom
O8     7.503966   13.861274    4.830539  Angstrom
O9     9.679281   12.334334    3.922678  Angstrom
End of Basis Set

Basis Set
C.ANO-RCC...4s3p2d.
C10     7.346465   12.770761    4.342454  Angstrom
C11     8.546172   11.931540    3.852856  Angstrom
End of Basis Set

&RASSCF
Spin= 4; nActel= 3 0 0; Inactive= 99; Ras2= 5
CIROOT= 10 10 1
&CASPT2
multistate= all
>>COPY $Project.JobMix JOB001

&RASSCF
LumOrb
Spin= 2; nActel= 3 0 0; Inactive= 99; Ras2= 5
CIROOT= 40 40 1
&CASPT2
multistate= all
>>COPY $Project.JobMix JOB002

&RASSI
 Nr of JobIph= 2 10 40; 1 2 3 4 5 6 7 8 9 10; 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40
Spin
EJob

I am getting the following error:

================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 49729 RUNNING AT node1
=   EXIT CODE: 11
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
   Intel(R) MPI Library troubleshooting guide:
      [url]https://software.intel.com/node/561764[/url]
===================================================================================
--- Stop Module: caspt2 at Wed Feb 17 00:42:35 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
    saved to directory /home/rishu/molcas/re-complex/quart-doublet/test2/rerun
--- Module caspt2 spent 1 hour 30 minutes 22 seconds ---

>>> COPY re.JobMix JOB001

.####################.
.# EMIL input error #.
.####################.

And the status file is giving the following message:

CASPT2:Solve CASPT2 eqs for state   1

Kindly help me understand this.

andrewshyichuk

Member

Registered: 2020-02-13

Posts: 86

Re: Issue in calculation

Dear rishu,

It says EMIL input error. Did CASPT2 calculation complete?
It it did, the problem is in ">>COPY $Project.JobMix JOB001".

Not sure if you gain much was MPI. It is not a large system, I'd stick to single-threaded execution.

Also, your second RASSCF will start on top of the first RASSCF average orbitals.
Is that what you really want? If not - consider making it a separate run.

Best regards.
Andrew