From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Tue Nov 17 2020 - 03:25:07 CST
Hi Marcelo
You are quite right. On changing from orca 4.2.1 to 4.2.2 I forgot to
change to the openmpi on which the latter was compiled. Now it runs
correctly, although a single node of 36 cores will probably be insufficient
for the nearly 300 QM atoms. I have to learn how to run namd-qmmm on
multinodes
thanks
francesco
On Mon, Nov 16, 2020 at 6:27 PM Marcelo C. R. Melo <melomcr_at_gmail.com>
wrote:
> 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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