Re: [AMBER] sander.MPI gives segfault if compiled with Intel compilers

From: viktor drobot <>
Date: Mon, 16 Sep 2019 15:32:25 +0300

Here are my test case with 4 variants for dynamics - plain dynamics,
metadynamics, qm/mm dynamics and qm/mm metadynamics. Running on our
Lomonosov-2 cluster with GCC-4.8.5/CUDA-8.0 works just fine for all
modules (sander and sander.MPI [all types of dynamics]; pmemd,
pmemd.MPI, pmemd.cuda, pmemd.cuda.MPI [dynamics without QM/MM]).
However, using Intel-15.0.3 compilers with MKL 2015.3.187-lp64 leads to
fails with sander.MPI module (silent segfault) and nice working with
other modules.

16.09.2019 15:21, David A Case пишет:
> On Sun, Sep 15, 2019, viktor drobot wrote:
>> It's very pity because I can't use QM/MM with high-performance Intel
>> compilers and MKL library which gives some boost. What I can do to find
>> out the cause of this bug? Thank you!
> Can you create a small test case, and post the files involved? We would
> need to be able to reproduce the problem before trying to debug it.
> ....dac
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Received on Mon Sep 16 2019 - 06:00:05 PDT
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