[nursya]

Hi!

This happened when I tried to increase concentration on CaCl2 ion to 1.0 M. Previously, the simulation was okay with 0.25 M CaCl2. Any suggestion to recover from this error other than lowering the temperature? Because I want to use same parameter for temperature in different ion concentration.

Compute_Shake> SHAKE algorithm failed to converge (see “Chapter: Trouble shooting” in the user manual): indexes 19927 19928 19929
rank_no = 1
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Primary job terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
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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: [[14049,1],1]
Exit code: 1
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[jwjung]

Shake errors are mainly due to unstable structures. I want to recommend you to try using small time step.