From: Marcelo C. R. Melo (melomcr_at_gmail.com)
Date: Mon Nov 16 2020 - 11:26:49 CST
Hi Francesco,
I have not had this problem before. but "error termination in GTOInt" makes
it sound like an issue between ORCA and the MPI environment. Is it possible
that the MPI module in the cluster you are using changed? Or the version of
ORCA?
Common issues I have had before (and have received reports of) were related
to bad starting geometries, which I solved by minimizing the system with
semi-empirical methods which tend to be much more "forgiving". However,
this kind of error tends to present itself with an SCF convergence error,
or similar.
Best,
Marcelo
On Mon, 16 Nov 2020 at 12:00, Francesco Pietra <chiendarret_at_gmail.com>
wrote:
> Hello
> I am working on a new protein using namd.conf and namd.job that proved
> valid before with another protein on one node of the same cluster using
> ORCA 4.2.1 and NAMD_Git-2020-06-21_Linux-x86_64-multicore
>
> The command to namd:
>
> /galileo/....../NAMD_Git-2020-06-21_Linux-x86_64-multicore/namd2
> namd-01.conf +p1 +CmiSleepOnIdle > namd-01.log
>
>
>
> File /0/..TmpOut tells
> INPUT
> NAME = /gpfs/work/IscrC_agelA/ASIC/QMMM/whole_npt15/0/qmmm_0.input
> | 1> ! PBE0 RIJCOSX D3BJ def2-SVP enGrad
> | 2> %pal nproc 34 end
> | 3> %output Printlevel Mini Print[ P_Mulliken ] 1 Print[P_AtCharges_M] 1
> end
> | 4> %pointcharges
> "/gpfs/work/IscrC_agelA/ASIC/QMMM/whole_npt15/0/qmmm_0.input.pntchrg"
> ........................................
>
> * Energy+Gradient Calculation *
> .........................................
> Primary job terminated normally, but 1 process returned
> a non-zero exit code.. Per user-direction, the job has been aborted.
> -------------------------------------------------------
> --------------------------------------------------------------------------
> mpirun detected that one or more processes exited with non-zero status,
> thus causing
> the job to be terminated. The first process to do so was:
>
> Process name: [[13485,1],0]
> Exit code: 127
> --------------------------------------------------------------------------
>
> ORCA finished by error termination in GTOInt
> Calling Command: mpirun -np 34
> /cineca/prod/opt/applications/orca/4.2.1/binary/bin/orca_gtoint_mpi
> /gpfs/work/IscrC_agelA/ASIC/QMMM/whole_npt15/0/qmmm_0.input.int.tmp
> /gpfs/work/IscrC_agelA/ASIC/QMMM/whole_npt15/0/qmmm_0.input
> [file orca_tools/qcmsg.cpp, line 458]:
> .... aborting the run
> ........................................
> .........................................
>
> MPI mismatch or what else? I would be grateful for any hint
>
> francesco pietra
>
>
>
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