[Pw_forum] Parallel efficiency problem

[vega lew]

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
> 
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