[gmx-users] GROMACS version 5.0 incompatible with my hardware - help req

Justin Lemkul jalemkul at vt.edu
Thu Aug 21 22:19:44 CEST 2014

On 8/21/14, 3:11 PM, Agnivo Gosai wrote:
> Dear Users
> I initially installed GROMACS 5.0 in my office computer and tried running a
> few sample tutorials over there.
> It was showing a "illegal instruction : core dumped "error. On searching
> the archived files in the user group I found that the version of GROMACS
> installed in my computer is not compatible with the hardware.

It's not the version of Gromacs, per se, it's the level of optimization.

> So I have uninstalled all the GROMACS files one by one using the command :
> sudo rm -rf /usr/bin/"gromacs command"
> My computer hardware configuration is : - (A) Intel Core 2 CPU 6600 @ 2.40
> GHz x 2
> (B) 2.0 GB RAM DDR2
> My OS is ubuntu 14.04 LTS 64-Bit
> Could anyone please tell me what version of GROMACS I should try installing
> ??

What level of optimization (GMX_SIMD during cmake) was set before?  What does 
cmake detect on its own if GMX_SIMD is not explicitly set?  What compilers (and 
versions) are you using to compile?



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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