Molcas Forum

Anna Gildina

Member

Registered: 2018-12-20

Posts: 3

Error in GUGA

Dear Administrators!
When we try try to accomplish the input file for excited ArHe interaction on R=9 Angstron, considering spin-orbit coupling for different multiplicities of the levels, we come to a problem that MOLCAS cann not calcullate - it says

MOLCAS error: Terminating!, code = 112
MOLCAS error: Terminating!, code = 112

      ************************************************************************************************************************
      *                                                                                                                      *
      *                                                        Title:                                                        *
      *                                                         HeAr                                                         *
      *                                                                                                                      *
      ************************************************************************************************************************



      ALL SINGLE AND DOUBLE REPLACEMENTS

      NUMBER OF ELECTRONS IN CI        20
      TOTAL SPIN QUANTUM NUMBER      0.00


              ORBITALS PER SYMMETRY
                  1    2    3    4
      INACTIVE    5    1    1    0
      ACTIVE      5    3    3    1
      VALENCE     0    0    0    0
      CORE        0    0    0    0
      ONEOCC      0    0    0    0
 Input: LN.NE.LN1+LV+NIORB
 LN,LN1,LV,NIORB=                   19                    0                    0                    7
MOLCAS error: Terminating!, code = 112
MOLCAS error: Terminating!, code = 112
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 4 in communicator MPI_COMM_WORLD
with errorcode 112.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
MOLCAS error: Terminating!, code = 112

[node30:21099] 20 more processes have sent help message help-mpi-api.txt / mpi-abort
[node30:21099] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
--- Stop Module:  guga at Wed Jan  9 19:29:57 2019 /rc= _INPUT_ERROR_ ---

    User input error

    ...................................................................................................
    ...................................................................................................
    .....Sorry to interrupt the festivities, Dave, but I think we've got a problem.....................
    .....It can only be attributable to human error....................................................
    ...................................................................................................

*** files:   xmldump
    saved to directory /spark/heaven/agildin/COLUMBUS

Non-zero return code - check program input/output
--- Stop Module:  auto at Wed Jan  9 19:29:58 2019 /rc= _INPUT_ERROR_ ---
--- Module auto spent 27 seconds

As I understant the problem occurs in GUGA input, do you know how to avoid error=112? we will be very grateful for help!

Last edited by Anna Gildina (2019-01-14 21:48:34)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Error in GUGA

I doubt you will gain much with parallelization in GUGA. Have you tried with one process?