[gmx-users] Error in mdrun

[Justin Lemkul]

On 4/24/16 8:06 AM, Roshan Shrestha wrote:
> How to turn off that option ? I mean, the error cam up when I typed
>
> gmx mdrun -deffnm em -v
>
> So, what should command I use to turn off that option. Thanks
>

"Please rebuild GROMACS with the GMX_USE_RDTSCP=OFF CMake option."

You have to re-compile and re-install.

-Justin

>
> On Sun, Apr 24, 2016 at 5:00 PM, Roshan Shrestha <roshanpra at gmail.com>
> wrote:
>
>> My CPU configuration is rather too old,
>> Architecture:          i686
>> CPU op-mode(s):        32-bit, 64-bit
>> Byte Order:            Little Endian
>> CPU(s):                2
>> On-line CPU(s) list:   0,1
>> Thread(s) per core:    1
>> Core(s) per socket:    2
>> Socket(s):             1
>> Vendor ID:             GenuineIntel
>> CPU family:            6
>> Model:                 15
>> Model name:            Intel(R) Core(TM)2 Duo CPU     E6750  @ 2.66GHz
>> Stepping:              11
>> CPU MHz:               2003.000
>> CPU max MHz:           2670.0000
>> CPU min MHz:           2003.0000
>> BogoMIPS:              5333.10
>> Virtualization:        VT-x
>> L1d cache:             32K
>> L1i cache:             32K
>> L2 cache:              4096K
>> I installed Gromacs 5.0.6, but while running mdrun, I got the error:
>> Program gmx, VERSION 5.0.6
>> Source code file:
>> /build/gromacs-yTV9IQ/gromacs-5.0.6/src/gromacs/gmxlib/gmx_detect_hardware.c,
>> line: 212
>>
>> Fatal error:
>> The gmx executable was compiled to use the rdtscp CPU instruction.
>> However, this is not supported by the current hardware and continuing would
>> lead to a crash. Please rebuild GROMACS with the GMX_USE_RDTSCP=OFF CMake
>> option.
>> For more information and tips for troubleshooting, please check the GROMACS
>> website at http://www.gromacs.org/Documentation/Errors
>>
>> How to solve this problem ? Thanks.
>>

-- 
==================================================

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

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

==================================================