[gmx-users] illegal instruction while using mdrun command

Szilárd Páll pall.szilard at gmail.com
Tue Jul 15 23:23:32 CEST 2014


So, Andy, could you share the log file the above command produced?
--
Szilárd


On Tue, Jul 15, 2014 at 11:22 PM, Szilárd Páll <pall.szilard at gmail.com> wrote:
> On Tue, Jul 15, 2014 at 5:41 PM, Mark Abraham <mark.j.abraham at gmail.com> wrote:
>> Hi,
>>
>> I would not have thought that was possible,
>
> It can happen e.g. if you configure with SSE4.1 acceleration, but you
> also use e.g. the -mfma4 or -march=bdver1 compiler flag.
>
>> but the recommended solution is
>> to compile mdrun for the machine you plan to use it on. See
>> http://www.gromacs.org/Documentation/Installation_Instructions_4.6#4.3.1._Portability_aspects
>> for some details.
>>
>> Mark
>>
>>
>> On Tue, Jul 15, 2014 at 5:00 AM, Andy Chao <achao at energiaq.com> wrote:
>>
>>> Dear GROMACS Users:
>>>
>>> I used the C4mimNTf2 ionic liquid TOP and GRO files to run MD simulation.
>>>  Here are the commands that I used:
>>>
>>> grompp -f em.mdp -c C4mimNTf2.gro -p c4mimNTf2.top -o NPT.tpr
>>>
>>> mdrun -v -deffnm NPT
>>>
>>> I got the following error messages:
>>>
>>> Reading file NPT.tpr Version 4.6.5 (single precision)
>>> Using 1 MPI thread
>>> Using 1 OpenMP thread
>>> Compiled acceleration: SSE4.1 (Gromacs could use AVX_256 on this machine,
>>> which is better)
>>> Illegal instruction (core dumped)..
>>>
>>> Would you please explain the reason?  How to fix this problem?
>>>
>>> Thanks!
>>>
>>> Andy
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