[gmx-users] Need some precisions about logfile...

[Stéphane Teletchéa]

Florian Haberl a écrit :
> hi,
> 
> On Wednesday 07 December 2005 12:27, Stéphane Teletchéa wrote:
> 
>>Hello,
>>
>>I'm doing some benchmarking for discovering gromacs (i've used amber in 
>>the past) and i'm focussing for now on gromacs3.3.
>>
>>My computer (relatively modest, for gromacs' discovery) :
>>
>>Pentium IV 2*2.6 Ghz SMP, 1GB of memory
>>Gromacs 3.3 compiled with single/double precision with/without MPI 
>>(mpich 1.2.5.2-5mdk), MandakeLinux LE2005, gcc 3.4.3-7mdk.
>>
>>The ouput log file contains indications about the performance of gromacs 
>>for the calculation and i'd like some precisions (i've been through the 
>>archives up to 2003 already but it has not been covered as extensively 
>>as i wish) :
>>
>>At the end of the run (double precision shown here), i get :
>>
>>Single processor calculations :
>>-----------------------------------------------------------------------
>>
>>                NODE (s)   Real (s)      (%)
>>        Time:    146.070    150.000     97.4
>>                        2:26
>>                (Mnbf/s)   (GFlops)   (ns/day)  (hour/ns)
>>Performance:      4.693      1.003      5.915      4.058
>>-----------------------------------------------------------------------
>>
>>2 processors (SMP) :
>>-----------------------------------------------------------------------
>>
>>                NODE (s)   Real (s)      (%)
>>        Time:    166.000    166.000    100.0
>>                        2:46
>>                (Mnbf/s)   (MFlops)   (ns/day)  (hour/ns)
>>Performance:      4.122    883.316      5.205      4.611
>>
>>Detailed load balancing info in percentage of average
>>-----------------------------------------------------------------------
> 
> 
> have you really started it on 2cpus like mpirun -np 2 ?
> The information stands in first line of md*.log file

Of course, i've pruned the bottom to keep my mail clear.

First lines :
-----------------------------------------------------------------------
Log file opened on Tue Dec  6 17:22:30 2005
Host: mig213  pid: 11969  nodeid: 0  nnodes:  2
The Gromacs distribution was built Tue Dec  6 15:25:25 CET 2005 by
-----------------------------------------------------------------------

S. Téletchéa

-- 
Stéphane Téletchéa, PhD.                  http://www.steletch.org
Unité Mathématique Informatique et Génome http://migale.jouy.inra.fr/mig
INRA, Domaine de Vilvert                  Tél : (33) 134 652 121 / 3086
78352 Jouy-en-Josas cedex, France         Fax : (33) 134 652 901