[Pw_forum] ncpus exceed limit while runing pw.x using mpi
Nichols A. Romero
naromero at gmail.com
Fri Nov 2 18:21:51 CET 2007
It is unlikely (to say the least) that this is a problem with PWSCF. There
is mostly a problem with the batch queuing system on this
machine. Try looking at the man page for PBS.
On 11/2/07, Tengfei Luo <luotengf at msu.edu> wrote:
>
> Dear All:
> I use to run pw.x with mpi with no problem. However, I recently keep
> getting the "ncpus exceed limit" message. Our system is a SGI Altix 3700
> with mpi.
>
> I used the following pbs file to submit my job:
> #!/bin/sh
> #PBS -l ncpus=4,walltime=1:00:00,mem=8gb
> #PBS -M luotengf at msu.edu
> #PBS -m abe
> #PBS -N GaAs_pw
> #PBS -p 500
> #PBS -r n
> cd ~/espresso-3.2.2/calculation/SAM
> mpirun -np 4 ~/espresso-3.2.2/bin/pw.x -npool 1 < input.in > output.out
>
> I wonder if this is a problem with the system or a problem of the grogram
> or a problem with my input setting.
>
> Here is my input file:
> &control
> calculation = 'scf'
> restart_mode='restart',
> wf_collect=.true.
> prefix='GaAs',
> tstress = .true.
> tprnfor = .true.
> pseudo_dir = '/mnt/home/luotengf/espresso-3.2.2/pseudo/',
> outdir='/mnt/home/luotengf/espresso-3.2.2/calculation/SAM/Temp'
> /
> &system
> ibrav=1,celldm(1)=21.3664,
> nat=64,ntyp=2,ecutwfc =18.0,
> /
> &electrons
> diagonalization='cg'
> mixing_mode = 'plain'
> mixing_beta = 0.4
> conv_thr = 1.0d-8
> /
> ATOMIC_SPECIES
> Ga 69.723 Ga.pz-bhs.UPF
> As 74.92160 As.pz-bhs.UPF
> ATOMIC_POSITIONS (angstrom)
> Ga 2.82664990425110 5.65329980850220 2.82664990425110
> Ga 5.65329980850220 2.82664990425110 2.82664990425110
> Ga 2.82664990425110 2.82664990425110 0.00000000000000
> Ga 5.65329980850220 5.65329980850220 0.00000000000000
> As 4.23997497558594 1.41332495212555 4.23997497558594
> As 1.41332495212555 1.41332495212555 1.41332495212555
> As 1.41332495212555 4.23997497558594 4.23997497558594
> As 4.23997497558594 4.23997497558594 1.41332495212555
> Ga 8.47994995117188 5.65329980850220 2.82664990425110
> Ga 11.30659961700439 2.82664990425110 2.82664990425110
> Ga 8.47994995117188 2.82664990425110 0.00000000000000
> Ga 11.30659961700439 5.65329980850220 0.00000000000000
> As 9.89327430725098 1.41332495212555 4.23997497558594
> As 7.06662464141846 1.41332495212555 1.41332495212555
> As 7.06662464141846 4.23997497558594 4.23997497558594
> As 9.89327430725098 4.23997497558594 1.41332495212555
> Ga 2.82664990425110 11.30659961700439 2.82664990425110
> Ga 5.65329980850220 8.47994995117188 2.82664990425110
> Ga 2.82664990425110 8.47994995117188 0.00000000000000
> Ga 5.65329980850220 11.30659961700439 0.00000000000000
> As 4.23997497558594 7.06662464141846 4.23997497558594
> As 1.41332495212555 7.06662464141846 1.41332495212555
> As 1.41332495212555 9.89327430725098 4.23997497558594
> As 4.23997497558594 9.89327430725098 1.41332495212555
> Ga 8.47994995117188 11.30659961700439 2.82664990425110
> Ga 11.30659961700439 8.47994995117188 2.82664990425110
> Ga 8.47994995117188 8.47994995117188 0.00000000000000
> Ga 11.30659961700439 11.30659961700439 0.00000000000000
> As 9.89327430725098 7.06662464141846 4.23997497558594
> As 7.06662464141846 7.06662464141846 1.41332495212555
> As 7.06662464141846 9.89327430725098 4.23997497558594
> As 9.89327430725098 9.89327430725098 1.41332495212555
> Ga 2.82664990425110 5.65329980850220 8.47994995117188
> Ga 5.65329980850220 2.82664990425110 8.47994995117188
> Ga 2.82664990425110 2.82664990425110 5.65329980850220
> Ga 5.65329980850220 5.65329980850220 5.65329980850220
> As 4.23997497558594 1.41332495212555 9.89327430725098
> As 1.41332495212555 1.41332495212555 7.06662464141846
> As 1.41332495212555 4.23997497558594 9.89327430725098
> As 4.23997497558594 4.23997497558594 7.06662464141846
> Ga 8.47994995117188 5.65329980850220 8.47994995117188
> Ga 11.30659961700439 2.82664990425110 8.47994995117188
> Ga 8.47994995117188 2.82664990425110 5.65329980850220
> Ga 11.30659961700439 5.65329980850220 5.65329980850220
> As 9.89327430725098 1.41332495212555 9.89327430725098
> As 7.06662464141846 1.41332495212555 7.06662464141846
> As 7.06662464141846 4.23997497558594 9.89327430725098
> As 9.89327430725098 4.23997497558594 7.06662464141846
> Ga 2.82664990425110 11.30659961700439 8.47994995117188
> Ga 5.65329980850220 8.47994995117188 8.47994995117188
> Ga 2.82664990425110 8.47994995117188 5.65329980850220
> Ga 5.65329980850220 11.30659961700439 5.65329980850220
> As 4.23997497558594 7.06662464141846 9.89327430725098
> As 1.41332495212555 7.06662464141846 7.06662464141846
> As 1.41332495212555 9.89327430725098 9.89327430725098
> As 4.23997497558594 9.89327430725098 7.06662464141846
> Ga 8.47994995117188 11.30659961700439 8.47994995117188
> Ga 11.30659961700439 8.47994995117188 8.47994995117188
> Ga 8.47994995117188 8.47994995117188 5.65329980850220
> Ga 11.30659961700439 11.30659961700439 5.65329980850220
> As 9.89327430725098 7.06662464141846 9.89327430725098
> As 7.06662464141846 7.06662464141846 7.06662464141846
> As 7.06662464141846 9.89327430725098 9.89327430725098
> As 9.89327430725098 9.89327430725098 7.06662464141846
> K_POINTS (automatic)
> 4 4 4 0 0 0
> I would appreciate any comment!
>
> Tengfei
> 3547 E, Engineering Building
> Michigan State University
> East Lansing, MI, 48824
> Tel: 517-355-1693
> Email: luotengf at msu.edu
>
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>
--
Nichols A. Romero, Ph.D.
DoD User Productivity Enhancement and Technology Transfer (PET) Group
High Performance Technologies, Inc.
Reston, VA
443-567-8328 (C)
410-278-2692 (O)
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