Molcas Forum

Support and discussions for Molcas and OpenMolcas users and developers

You are not logged in.

Announcement

Welcome to the Molcas forum. You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".

#1 2019-01-14 21:47:09

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)

Offline

#2 2019-01-15 09:17:52

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 558

Re: Error in GUGA

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

Offline

Board footer

Powered by FluxBB

Last refresh: Today 08:32:48