[Pw_forum] ncpus exceed limit while runing pw.x using mpi

[Tengfei Luo]

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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