[gmx-users] error in running md.mdp

[Justin Lemkul]

On 6/12/17 9:14 AM, VARSHA RANI wrote:
> Hi all,
> I am running molecular dynamics for organic molecules without any solvent
> using "GROMACS-5.0.7".  Initial steps ran fine till npt.mdp. But while
> running mdrun after gompp using md.mdp, I got the following error:
> 
> 
> Fatal error
> " Not enough memory. Failed to allocate 2289030720 aligned elements of size
> 4 for grid->grid.
> 
> My system contains 3456 atoms and computer has sufficient memory of 300 GB.
> md.log file is also attached here.
> 
> Any help will be appreciable.
> 

You need to provide your full grompp command, the screen output, and the text of 
the .mdp file.

-Justin

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

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

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