nwchemgit/nwchem

0:autoz bonds: too many internals:Received an Error in Communication

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divyavani01 commented

MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode -1.
ERROR:
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode -1.
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.
0:autoz bonds: too many internals:Received an Error in Communication

I am encountering an error while running a QM/MM optimization using NWChem. The following error is displayed:
i am pereparing my input using below python script and got the attached input file..can some one please help me out saying how an i fix this and make it work and perform QM/MM optimization.
protein_qm_inp_nwchem.txt
nw_inp_prep.txt

edoapra commented

Please read the paragraph below of FAQ section of the NWChem website to deal with this issue
https://nwchemgit.github.io/FAQ.html#input-problem-autoz-fails-to-generate-valid-internal-coordinates

If this is the information there is not enough, a better place to start a discussion is the NWChem users' forum
https://groups.google.com/g/nwchem-forum/