[gmx-users] About Warnings in Mdrun

Justin Lemkul jalemkul at vt.edu
Tue May 28 17:17:22 CEST 2013

On 5/28/13 11:11 AM, vidhya sankar wrote:
> Thank you Mirco Wahab  and Other Gromacs users
>                                                                        As you Mailed Me I have compiled gromacs 4.6
> I have installed using the command As posted in mail But I have AMD 8 Core black Edition
> When I run the mdrun I saw a warning
> Note: file tpx version 73, software tpx version 83
> Using 8 MPI threads
> Compiled acceleration: SSE4.1 (Gromacs could use AVX_128_FMA on this machine, which is better)
> What is the Meaning of the Above statement ?

The tpx version indicates that you made the .tpr file with an older version than 
the one you are using to run the simulation.  That's not necessarily a problem, 
but .mdp settings and algorithms change between versions.

The second message is related to your problem before - your hardware can handle 
a better acceleration (AVX) but your compiler is too old to make use of it, so 
you had to downgrade to SSE4.1.  A new compiler will allow you to use the better 



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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