[Pw_forum] ncpus exceed limit while runing pw.x using mpi
Tengfei Luo
luotengf at msu.edu
Fri Nov 2 17:19:11 CET 2007
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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