From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Mon Nov 16 2020 - 10:58:30 CST
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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