## Gromacs!

Come join the... uh... er... fold.

Moderators: farmpuma, just brew it!

### Gromacs!

<b>For those who have not seen it yet here is the new Gromacs core </b>

It started running on my Linux box today.

Core required: FahCore_78.exe (found)

[July 12 07:02:28] Working on Unit 08
+ Working ...
[07:02:28] Folding@Home Client Core Version 1.05 (July
7, 2002)
[07:02:28]
[07:02:28] Proj: work/wudata_08
[07:02:28] Writing local files:
[07:02:28]
G R O M A C S (-:

VERSION 3.1.2 (-:

GROMACS is Copyright (c) 1991-2002, University of Groningen, The Netherlands This inclusion of Gromacs code in the Folding@Home Core is under
specially granted to Stanford by the copyright holders. If you are interested in using Gromacs, visit http://www.gromacs.org where you can download a free, public domain version of Gromacs under

mdrun (-:
Reading file work/wudata_08.xyz, VERSION 3.1.2 (single precision)
Reading file work/wudata_08.xyz, VERSION 3.1.2 (single precision)
starting mdrun 'VILLIN in water'
160000 steps, 960.0 ps.

Writing final coordinates.

M E G A - F L O P S A C C O U N T I N G

RF=Reaction-field Free=Free Energy SC=Softcore
T=Tabulated S=Solvent W=Water
WW=Water-Water

Computing: M-Number M-Flop's Flop's LJ(T) 1581.518467 82238.960284 1.1
LJ + Coulomb 95.520597 3629.782686 0.0
Coulomb(T) 1929.370351 79104.184391 1.1
Coulomb(T)(W) 230.221417 28317.234291 0.4
LJ(T) + Coul(T) 1592.715577 106711.943659 1.4
LJ(T) + Coul(T)(W) 639.937514 95350.689586 1.3
LJ(T) + Coul(T)(WW) 16638.645330 6422517.097380 86.5
Innerloop-Iatom 9577.219667 95772.196670 1.3
NS-Pairs 4740.784709 99556.478889 1.3
Reset In Box 149.753359 1347.780231 0.0
Shift-X 5989.797436 35938.784616 0.5
CG-CoM 50.467154 1463.547466 0.0
Angles 84.160526 13718.165738 0.2
Propers 31.040194 7108.204426 0.1
Impropers 20.640129 4293.146832 0.1
Virial 1501.769386 27031.848948 0.4
Update 1497.449359 46420.930129 0.6
Stop-CM 1497.440000 14974.400000 0.2
P-Coupling 1497.440000 8984.640000 0.1
Calc-Ekin 1497.458718 40431.385386 0.5
Lincs 51.040957 3062.457420 0.0
Lincs-Mat 842.895804 3371.583216 0.0
Shake-V 1497.449359 22461.740385 0.3
Shake-Vir 1497.449359 26954.088462 0.4
Settle 477.768958 154319.373434 2.1
Dummy3 1.920012 53.760336 0.0
Dummy3fd 9.760061 927.205795 0.0
Dummy3out 1.920012 167.041044 0.0
Total 7426566.57381 100.0

NODE (s) Real (s) (%)
Time: 9347.000 9364.000 99.8
2h35:47
(Mnbf/s) (MFlops) (ps/NODE hour)(NODE hour/ns)
Performance: 16.856 794.540 369.744 2.705
[09:38:33]
[09:38:33] Finished Work Unit:
[09:38:33] - Reading upto 2062336 1-byte entries from
[09:38:33] logfile size: 20480
[09:38:33] Leaving Run
[09:38:35] - Writing 1156372 bytes of core data to
disk.
[09:38:35] end (WriteWorkResults)
[09:38:41] - Shutting down core
[09:38:41]
[09:38:41] Folding@Home2 Core Shutdown: FINISHED_UNIT
CoreStatus = 64 (100)
Sending work to server
PRIME1
Darth Gerbil

Posts: 7561
Joined: Mon Apr 22, 2002 5:07 pm
Location: , location

what does this do for you, is it faster?
getbornagain
Graphmaster Gerbil

Posts: 1028
Joined: Wed May 08, 2002 8:49 pm
Location: kansas

It's supposed to be faster though it won't boost your score any. (We'll see...)
Steel
Global Moderator

Posts: 2329
Joined: Wed Dec 26, 2001 7:00 pm