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<br>machine. Try looking at the man page for PBS.<br><br><div><span class="gmail_quote">On 11/2/07,
<b class="gmail_sendername">Tengfei Luo</b> <<a href="mailto:luotengf@msu.edu">luotengf@msu.edu</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div bgcolor="#ffffff">
<div><font face="Arial" size="2">Dear All:</font></div>
<div><font face="Arial" size="2">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. </font></div>
<div><font face="Arial" size="2"></font> </div>
<div><font face="Arial" size="2">I used the following pbs file to submit my
job:</font></div>
<div><font face="Arial">#!/bin/sh <br>#PBS -l ncpus=4,walltime=1:00:00,mem=8gb
<br>#PBS -M <a href="mailto:luotengf@msu.edu" target="_blank" onclick="return top.js.OpenExtLink(window,event,this)">luotengf@msu.edu</a> <br>#PBS -m
abe <br>#PBS -N GaAs_pw <br>#PBS -p 500 <br>#PBS -r n <br>cd
~/espresso-3.2.2/calculation/SAM <br>mpirun -np 4 ~/espresso-3.2.2/bin/pw.x
-npool 1 < <a href="http://input.in" target="_blank" onclick="return top.js.OpenExtLink(window,event,this)">input.in</a> > output.out</font></div>
<div><font face="Arial"></font> </div>
<div><font face="Arial">I wonder if this is a problem with the system or a problem
of the grogram or a problem with my input setting.</font></div>
<div><font face="Arial"></font> </div>
<div><font face="Arial">Here is my input file:</font></div>
<div><font face="Arial"> &control<br> calculation =
'scf'<br> restart_mode='restart',<br>
wf_collect=.true.<br> prefix='GaAs',<br>
tstress = .true.<br> tprnfor = .true.<br>
pseudo_dir = '/mnt/home/luotengf/espresso-3.2.2/pseudo/',<br>
outdir='/mnt/home/luotengf/espresso-3.2.2/calculation/SAM/Temp'<br> /<br> &system
<br> ibrav=1,celldm(1)=21.3664,<br>
nat=64,ntyp=2,ecutwfc =18.0,
<br> /<br> &electrons<br>
diagonalization='cg'<br> mixing_mode =
'plain'<br> mixing_beta = 0.4 <br> conv_thr
= 1.0d-8<br> /<br>ATOMIC_SPECIES<br> Ga
69.723 Ga.pz-bhs.UPF<br> As
74.92160 As.pz-bhs.UPF<br>ATOMIC_POSITIONS
(angstrom)<br>Ga
2.82664990425110
5.65329980850220 2.82664990425110
<br>Ga
5.65329980850220
2.82664990425110 2.82664990425110
<br>Ga
2.82664990425110
2.82664990425110 0.00000000000000
<br>Ga
5.65329980850220
5.65329980850220 0.00000000000000
<br>As
4.23997497558594
1.41332495212555 4.23997497558594
<br>As
1.41332495212555
1.41332495212555 1.41332495212555
<br>As
1.41332495212555
4.23997497558594 4.23997497558594
<br>As
4.23997497558594
4.23997497558594 1.41332495212555
<br>Ga
8.47994995117188
5.65329980850220 2.82664990425110
<br>Ga
11.30659961700439
2.82664990425110 2.82664990425110
<br>Ga
8.47994995117188
2.82664990425110 0.00000000000000
<br>Ga
11.30659961700439
5.65329980850220 0.00000000000000
<br>As
9.89327430725098
1.41332495212555 4.23997497558594
<br>As
7.06662464141846
1.41332495212555 1.41332495212555
<br>As
7.06662464141846
4.23997497558594 4.23997497558594
<br>As
9.89327430725098
4.23997497558594 1.41332495212555
<br>Ga
2.82664990425110 11.30659961700439
2.82664990425110
<br>Ga
5.65329980850220
8.47994995117188 2.82664990425110
<br>Ga
2.82664990425110
8.47994995117188 0.00000000000000
<br>Ga
5.65329980850220 11.30659961700439
0.00000000000000
<br>As
4.23997497558594
7.06662464141846 4.23997497558594
<br>As
1.41332495212555
7.06662464141846 1.41332495212555
<br>As
1.41332495212555
9.89327430725098 4.23997497558594
<br>As
4.23997497558594
9.89327430725098 1.41332495212555
<br>Ga
8.47994995117188 11.30659961700439
2.82664990425110 <br>Ga
11.30659961700439
8.47994995117188 2.82664990425110
<br>Ga
8.47994995117188
8.47994995117188 0.00000000000000
<br>Ga
11.30659961700439 11.30659961700439
0.00000000000000
<br>As
9.89327430725098
7.06662464141846 4.23997497558594
<br>As
7.06662464141846
7.06662464141846 1.41332495212555
<br>As
7.06662464141846
9.89327430725098 4.23997497558594
<br>As
9.89327430725098
9.89327430725098 1.41332495212555
<br>Ga
2.82664990425110
5.65329980850220 8.47994995117188
<br>Ga
5.65329980850220
2.82664990425110 8.47994995117188
<br>Ga
2.82664990425110
2.82664990425110 5.65329980850220
<br>Ga
5.65329980850220
5.65329980850220 5.65329980850220
<br>As
4.23997497558594
1.41332495212555 9.89327430725098
<br>As
1.41332495212555
1.41332495212555 7.06662464141846
<br>As
1.41332495212555
4.23997497558594 9.89327430725098
<br>As
4.23997497558594
4.23997497558594 7.06662464141846
<br>Ga
8.47994995117188
5.65329980850220 8.47994995117188
<br>Ga
11.30659961700439
2.82664990425110 8.47994995117188
<br>Ga
8.47994995117188
2.82664990425110 5.65329980850220
<br>Ga
11.30659961700439
5.65329980850220 5.65329980850220
<br>As
9.89327430725098
1.41332495212555 9.89327430725098
<br>As
7.06662464141846
1.41332495212555 7.06662464141846
<br>As
7.06662464141846
4.23997497558594 9.89327430725098
<br>As
9.89327430725098
4.23997497558594 7.06662464141846
<br>Ga
2.82664990425110 11.30659961700439
8.47994995117188
<br>Ga
5.65329980850220
8.47994995117188 8.47994995117188
<br>Ga
2.82664990425110
8.47994995117188 5.65329980850220
<br>Ga
5.65329980850220 11.30659961700439
5.65329980850220
<br>As
4.23997497558594
7.06662464141846 9.89327430725098
<br>As
1.41332495212555
7.06662464141846 7.06662464141846
<br>As
1.41332495212555
9.89327430725098 9.89327430725098
<br>As
4.23997497558594
9.89327430725098 7.06662464141846
<br>Ga
8.47994995117188 11.30659961700439
8.47994995117188 <br>Ga
11.30659961700439
8.47994995117188 8.47994995117188
<br>Ga
8.47994995117188
8.47994995117188 5.65329980850220
<br>Ga
11.30659961700439 11.30659961700439
5.65329980850220
<br>As
9.89327430725098
7.06662464141846 9.89327430725098
<br>As
7.06662464141846
7.06662464141846 7.06662464141846
<br>As
7.06662464141846
9.89327430725098 9.89327430725098
<br>As
9.89327430725098
9.89327430725098 7.06662464141846 <br>K_POINTS
(automatic)<br>4 4 4 0 0
0<br></font></div>
<div><font face="Arial"><font size="2">I would appreciate any
comment!</font></font></div>
<div><font face="Arial"><font size="2"></font></font> </div>
<div><font face="Arial"><font size="2">Tengfei</font></font></div>
<div><font face="Arial" size="2">3547 E, Engineering Building<br>Michigan State
University<br>East Lansing, MI, 48824<br>Tel: 517-355-1693<br>Email: <a href="mailto:luotengf@msu.edu" target="_blank" onclick="return top.js.OpenExtLink(window,event,this)">luotengf@msu.edu</a><br></font></div></div>
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