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<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">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 < input.in > 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">luotengf@msu.edu</A><BR></FONT></DIV></BODY></HTML>