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