Re: [AMBER] Random segfaults (invalid memory reference) in sander

From: Charo del Genio <>
Date: Wed, 15 May 2019 16:45:27 +0100

Dear all,
        I am now 99% sure the bug is due to some weird interaction between OpenMPI and the Slurm scheduler we use on the cluster. I haven't (yet) figured out which component of OpenMPI causes the problem,
but everything works fine with mpich, so for the moment I will just switch to that and consider an active debugging of the issue a low-priority activity. For the record, the bug happens with all
versions of OpenMPI from 2.0.2 to 4 (excluded).



Dr. Charo I. del Genio
Senior Lecturer in Statistical Physics
Applied Mathematics Research Centre (AMRC)
Design Hub
Coventry University Technology Park
Coventry CV1 5FB
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Received on Wed May 15 2019 - 09:00:01 PDT
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