Martin Höfling a écrit :
Am Dienstag, 27. Februar 2007 schrieb David van der Spoel:mdrun -vYep, I know that :-)But maybe someone has already implemented a script parsing the output of a test mdrun?
Something like what i've attached ?I used this script to parse the benchmark results of gmxbench, i could post it on the list (or on contributions) if there a need for it.
The main function is (in French) trie_fichier ()It takes as inputs the rundir, the number of processors used, the extension of the file to read, the file itself and the gromacs version (since 3.2.1 and 3.3+ output are a little bit different).
Main info are easily available via theses grep commands on the output file: ======================================================================== tmptime=`grep -m 1 "Time:" $nomfichrech` tmpperf=`grep -m 1 "Performance" $nomfichrech`# Le format de sortie de gromacs 3.2.1 est légèrement différent de celui de gromacs 3.3, il faut
tmpperf2=${tmpperf:36:9}
[ $5 == '3.2.1' ] && tmpperf2=`echo "scale=3;${tmpperf:36:9} * 24 /
1000"|bc`
# La sortie est faite en mFlops ou Gflops, pour être sûr de la bonne valeur, il faut vérifier la lettre utilisée
tmpnom=`grep -m 1 "Flops)" $nomfichrech`
tmpnom2=${tmpnom:36:3}
========================================================================
In short, grep matches the line to parse, and i use bash built-in
functions to extract the value directly, with a different rule if it is
gromacs 3.2.1 or 3.3+.
The attached program itself creates data files in a destination dir where a batch file can be used for seing the datas with xmgrace. (Of course i have also a script for producing it ;-).
Cheers, Stéphane -- Stéphane Téletchéa, PhD. http://www.steletch.org Unité Mathématique Informatique et Génome http://migale.jouy.inra.fr/mig INRA, Domaine de Vilvert Tél : (33) 134 652 891 78352 Jouy-en-Josas cedex, France Fax : (33) 134 652 901
faire_tableau_xprocs.sh
Description: Bourne shell script
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