Gromacs!

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

Moderators: just brew it!, farmpuma

Gromacs!

Postposted on Thu Jul 11, 2002 3:57 pm

<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
a special license (see http://folding.stanford.edu/gromacs.html)
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
the terms of the GNU General Public License (GPL) as published by the Free Software Foundation; either version 2 of the License,or (at your option) any laterversion.

:-) 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
Dummy3fad 1.920012 337.922112 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
"work/wudata_08.arc": Read 1123680
[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 4:07 pm
Location: , location

Postposted on Thu Jul 11, 2002 11:03 pm

what does this do for you, is it faster?
getbornagain
Graphmaster Gerbil
 
Posts: 1028
Joined: Wed May 08, 2002 7:49 pm
Location: kansas

Postposted on Fri Jul 12, 2002 6:09 am

It's supposed to be faster though it won't boost your score any. (We'll see...)
Steel
Global Moderator
Gold subscriber
 
 
Posts: 2321
Joined: Wed Dec 26, 2001 6:00 pm


Return to TR Distributed Computing Effort

Who is online

Users browsing this forum: No registered users and 2 guests