I think you should use 4 pools for this job try to type command like this, /usr/local/mpich/bin/mpirun -np 4 -machinefile nodelist /bin/pw.x -npools 4 < ZnO.scf.inp > ZnO.scf.outhope helps
Vega Lew (weijia liu) PH.D Candidate in Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering College of Chemistry and Chemical Engineering Nanjing University of Technology, 210009, Nanjing, Jiangsu, China > Date: Tue, 29 Jul 2008 14:03:12 +0800 > From: lihm at ihep.ac.cn > To: pw_forum at pwscf.org > Subject: [Pw_forum] Parallel efficiency problem > > Dear all, > > I am a fresh user of PWscf. I run the parallel calculations to have a test. > A single process test is OK: > > PWSCF : 5m40.68s CPU time, 6m 0.14s wall time > > However, I found that the walltime is too long for parallel calculations: > > PWSCF : 1m 4.86s CPU time, 32m53.67s wall time > > I am sure that the CPU are not busy, or influenced by other jobs. > > The running command is: > > /usr/local/mpich/bin/mpirun -np 4 -machinefile nodelist /bin/pw.x < > ZnO.scf.inp > ZnO.scf.out > > My input file is > > &CONTROL > calculation = 'scf' , > restart_mode = 'from_scratch' , > outdir = './' , > wfcdir = '/tmp/' , > pseudo_dir = './' , > prefix = 'ZnO' , > disk_io = 'minimal' , > tstress = .true. , > tprnfor = .true. , > / > &SYSTEM > ibrav = 4, > celldm(1) = 6.213, > celldm(3) = 1.610, > nat = 4, > ntyp = 2, > ecutwfc = 40 , > ecutrho = 400 , > / > &ELECTRONS > mixing_mode = 'plain' , > mixing_beta = 0.7 , > diagonalization = 'david' , > / > ATOMIC_SPECIES > Zn 65.39200 Zn.pbe-van.UPF > O 16.00000 O.pbe-rrkjus.UPF > ATOMIC_POSITIONS crystal > Zn 0.666666667 0.333333333 0.000000000 > Zn 0.333333333 0.666666667 0.500000000 > O 0.666666667 0.333333333 0.380000000 > O 0.333333333 0.666666667 0.880000000 > K_POINTS automatic > 16 16 8 0 0 0 > > Can anyone help me to fix the problem? Thank you. > > Best wishes! > > Haiming Li > 2008-07-29 > > -------------- > Haiming Li > Beijing Synchrotron Radiation Facility > Institute of High Energy Physics > Chinese Academy of Sciences > 19 Yu Quan Lu, 100049 Beijing, P.R. China > Tel: 0086+10 8823 6437 / 0086+135 8190 2824 > E-mail:lihm at ihep.ac.cn > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum _________________________________________________________________ Connect to the next generation of MSN Messenger? http://imagine-msn.com/messenger/launch80/default.aspx?locale=en-us&source=wlmailtagline -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080729/cdde8606/attachment.htm
