[gmx-users] illegal instruction while using mdrun command
pall.szilard at gmail.com
Tue Jul 15 23:22:30 CEST 2014
On Tue, Jul 15, 2014 at 5:41 PM, Mark Abraham <mark.j.abraham at gmail.com> wrote:
> 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
> for some details.
> 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?
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