[gmx-users] illegal instruction while using mdrun command

[Szilárd Páll]

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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