[gmx-users] question about REMD

[Justin Lemkul]

On 5/14/15 7:28 PM, Tom wrote:
> Hello
>
> I am running REMD of 53 replica. First I want to equilibrate them.
>
> mpirun -np 106 mdrun_mpi -s topol.tpr -v -multidir
> REMD[012345678910111213141516171819202122232425262728293031323334353637383940414243444546474849505152]
>
> I always received the error message:
> ----------------------------------------------------------------------------------------
> Program mdrun_mpi, VERSION 4.6.5
> Source code file:
> /auto/rcf-proj2/mw1/wangmeng/gromacs-4.6.5/src/gmxlib/main.c, line: 423
>
> Fatal error:
> The number of nodes (106) is not a multiple of the number of simulations
> (10)
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------
>
> Any one know how to remove this limitation of 10 runs?

There is no such limitation; the pattern matching on a string of numbers as 
you've given it just matches the first 10, e.g.

$ ls -drt */
run9/	run8/	run7/	run6/	run5/	run4/	run3/	run2/	run11/	run10/	run1/

$ ls -d run[1234567891011]
run1	run2	run3	run4	run5	run6	run7	run8	run9

-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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