[Pw_forum] Parallel efficiency problem
lihm
lihm at ihep.ac.cn
Tue Jul 29 08:03:12 CEST 2008
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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