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
acceleration.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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