dl-find error

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dl-find error

My chemshell log file prints this - Any idea how to correct this error and what could that mean?
Energy evaluation failed

jumped out of DL-Find with code 1
exit -1
exited DL-Find search: iret=-1
MM termination code: 0
Energy and gradient evaluations:
QM energies 44
QM gradients 44
MM energies 44
MM gradients 44

My orca output file prints this :

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: [[18291,1],0]
Exit code: 125

ORCA finished by error termination in SCF
Calling Command: mpirun -np 12 /global/orca_4_0_1_2_linux_x86-64_openmpi202/orca_scf_mpi orca1.gbw b
[file orca_tools/qcmsg.cpp, line 432]:
.... aborting the run

tomkeal's picture
dl-find error

The error message suggests that this is a problem with the ORCA SCF routines. Most likely the SCF hasn't converged, but you will need to look carefully at the ORCA input and output to see what has caused the error. If you are lucky you may be able to fix it simply by increasing the maximum number of SCF iterations to give it more time to converge, which can be set in the ChemShell interface. Otherwise, you may have to experiment with techniques to force convergence, such as level shifting or changing the DIIS settings (see the ORCA manual for further details).

Best wishes,


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