HI,<br><br>Yes it is. Please see the last two lines....<br><br>Thanks,<br>TaeBum<br><br><div class="gmail_quote">2010/4/27 archygu <span dir="ltr"><<a href="mailto:archygu@gmail.com">archygu@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div style="font-size: 10pt; font-family: verdana;">
<div><font color="#000080" face="Verdana" size="2">Hi, is this your full out put file?
it seams that the error happen has not been mentioned. </font></div>
<div><font color="#000080" face="Verdana" size="2"></font> </div>
<div><font color="#000080" face="Verdana" size="2"></font> </div>
<div><font color="#c0c0c0" face="Verdana" size="2">2010-04-28 </font></div><font color="#000080" face="Verdana" size="2">
<hr style="width: 122px; min-height: 2px;" size="2" align="left">
</font>
<div><font color="#c0c0c0" face="Verdana" size="2"><span>archygu</span>
</font></div><font color="#000080" face="Verdana" size="2">
<hr>
</font>
<div><font face="Verdana" size="2"><b>发件人：</b> TAE BUM LEE </font></div>
<div><font face="Verdana" size="2"><b>发送时间：</b> 2010-04-28 09:12:14
</font></div>
<div><font face="Verdana" size="2"><b>收件人：</b> <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>
</font></div>
<div><font face="Verdana" size="2"><b>抄送：</b> </font></div>
<div><font face="Verdana" size="2"><b>主题：</b> [Pw_forum] parallel version
error in quad core Xeon </font></div><div><div></div><div class="h5">
<div><font face="Verdana" size="2"></font> </div>
<div><font face="Verdana" size="2">Hi,<br><br>Does anybody know the reason of
following error? The same input is OK on SGI altix computer while my Intel xeon
desktop generate error just after execution. Serial version is OK for both case.
Which part should I check first? My system is Intel Xeon quad core with ubuntu
10.04. MPICH2 is configured with pwscf.
<br><br>Regards,<br>TaeBum<br><br> Program
PWSCF v.4.1.3 starts
...<br> Today is 27Apr2010 at 20: 4: 7
<br><br> Parallel version
(MPI)<br><br> Number of processors in
use: 4<br> R & G
space division: proc/pool =
4<br><br> For Norm-Conserving or Ultrasoft (Vanderbilt)
Pseudopotentials or PAW<br><br> Current dimensions of
program pwscf are:<br> Max number of different atomic
species (ntypx) = 10<br> Max number of k-points (npk)
= 40000<br> Max angular momentum in
pseudopotentials (lmaxx) = 3<br> Waiting for
input...<br><br> Subspace diagonalization in iterative
solution of the eigenvalue problem:<br> a parallel
distributed memory algorithm will be used,<br>
eigenstates matrixes will be distributed block like
on<br> ortho sub-group =
2* 2 procs<br><br> warning: symmetry
operation # 24 not allowed. fractional
translation:<br> 0.0001000
0.0001000 0.0000000 in crystal
coordinates<br><br> Planes per process (thick) : nr3 =
36 npp = 9 ncplane = 576<br> Planes
per process (smooth): nr3s= 25 npps= 7 ncplanes=
225<br><br> Proc/ planes
cols G planes cols
G columns G<br>
Pool (dense
grid) (smooth
grid) (wavefct
grid)<br> 1
9 85 1957
7 41
699 14
146<br> 2
9 85 1957
6 41
701 13
139<br> 3
9 82 1954
6 40
690 14
144<br> 4
9 85 1955
6 41
701 14
144<br> tot 36
337 7823 25
163 2791
55 573<br><br><br><br>
bravais-lattice index
=
4<br> lattice parameter (a_0)
= 6.1404
a.u.<br> unit-cell
volume
= 321.0853 (a.u.)^3<br> number
of atoms/cell
=
4<br> number of atomic types
=
2<br> number of
electrons
= 36.00<br>
number of Kohn-Sham
states=
22<br> kinetic-energy cutoff
= 16.0000 Ry<br>
charge density cutoff =
128.0000 Ry<br> convergence
threshold =
1.0E-08<br> mixing
beta
= 0.7000<br> number
of iterations used
= 8
plain mixing<br>
Exchange-correlation = SLA
PW PBE PBE (1434)<br><br>
celldm(1)= 6.140400 celldm(2)= 0.000000
celldm(3)= 1.601400<br>
celldm(4)= 0.000000 celldm(5)= 0.000000
celldm(6)= 0.000000<br><br> crystal axes:
(cart. coord. in units of
a_0)<br>
a(1) = ( 1.000000 0.000000 0.000000 )
<br>
a(2) = ( -0.500000 0.866025 0.000000 )
<br>
a(3) = ( 0.000000 0.000000 1.601400 )
<br><br> reciprocal axes: (cart. coord. in units 2
pi/a_0)<br>
b(1) = ( 1.000000 0.577350 -0.000000 )
<br>
b(2) = ( 0.000000 1.154701 0.000000 )
<br>
b(3) = ( 0.000000 -0.000000 0.624454 )
<br><br><br> PseudoPot. # 1 for Zn read from file
Zn.pbe-van.UPF<br> Pseudo is Ultrasoft, Zval =
12.0<br> Generated by new atomic code, or converted to
UPF format<br> Using radial grid of 869
points, 6 beta functions with:
<br>
l(1) =
0<br>
l(2) =
0<br>
l(3) =
1<br>
l(4) =
1<br>
l(5) =
2<br>
l(6) = 2<br> Q(r) pseudized with 8
coefficients, rinner = 0.800
0.800
0.800<br>
0.800 0.800<br><br> PseudoPot. # 2 for
O read from file O.pbe-van_ak.UPF<br> Pseudo is
Ultrasoft, Zval = 6.0<br> Generated by new atomic
code, or converted to UPF format<br> Using radial grid
of 737 points, 4 beta functions with:
<br>
l(1) =
0<br>
l(2) =
0<br>
l(3) =
1<br>
l(4) = 1<br> Q(r) pseudized with 8
coefficients, rinner = 0.800
0.800 0.800<br><br><br> atomic
species valence mass
pseudopotential<br>
Zn
12.00 65.41000 Zn(
1.00)<br>
O
6.00 16.00000 O (
1.00)<br><br> No symmetry!<br><br> Cartesian
axes<br><br> site n.
atom
positions (a_0 units)<br>
1 Zn
tau( 1) = ( 0.0000000 0.5772925
0.0000000 )<br>
2 Zn
tau( 2) = ( 0.4999500 0.2886463
0.8007000 )<br>
3 O
tau( 3) = ( 0.0000000 0.5772925
0.6118949 )<br>
4 O
tau( 4) = ( 0.4999500 0.2886463
1.3531830 )<br><br> number of k
points= 36 gaussian broad. (Ry)=
0.0200 ngauss =
1<br>
cart. coord. in units 2pi/a_0<br>
k( 1) = ( 0.0000000
0.0000000 0.0000000), wk =
0.0312500<br> k( 2)
= ( 0.0000000 0.0000000 0.1561134), wk
= 0.0625000<br>
k( 3) = ( 0.0000000 0.0000000
-0.3122268), wk =
0.0312500<br> k( 4)
= ( 0.0000000 0.2886751 0.0000000), wk
= 0.0625000<br>
k( 5) = ( 0.0000000
0.2886751 0.1561134), wk =
0.0625000<br> k( 6)
= ( 0.0000000 0.2886751 -0.3122268), wk
= 0.0625000<br>
k( 7) = ( 0.0000000 -0.5773503
0.0000000), wk =
0.0312500<br> k( 8)
= ( 0.0000000 -0.5773503 0.1561134), wk
= 0.0625000<br>
k( 9) = ( 0.0000000 -0.5773503
-0.3122268), wk =
0.0312500<br> k( 10) =
( 0.2500000 0.4330127 0.0000000), wk
= 0.0625000<br>
k( 11) = ( 0.2500000 0.4330127
0.1561134), wk =
0.0625000<br> k( 12) =
( 0.2500000 0.4330127 -0.3122268), wk
= 0.0625000<br>
k( 13) = ( -0.2500000 0.1443376
0.0000000), wk =
0.0625000<br> k( 14) =
( 0.2500000 0.1443376 0.0000000), wk
= 0.0625000<br>
k( 15) = ( 0.0000000 -0.2886751
0.1561134), wk =
0.0625000<br> k( 16) =
( -0.2500000 0.1443376 0.1561134), wk
= 0.0625000<br>
k( 17) = ( 0.2500000 0.1443376
0.1561134), wk =
0.0625000<br> k( 18) =
( -0.2500000 -0.1443376 0.1561134), wk =
0.0625000<br> k( 19) =
( 0.2500000 -0.1443376 0.1561134), wk
= 0.0625000<br>
k( 20) = ( -0.2500000 0.1443376 -0.3122268),
wk = 0.0625000<br>
k( 21) = ( 0.2500000 0.1443376
-0.3122268), wk =
0.0625000<br> k( 22) =
( 0.5000000 -0.2886751 0.0000000), wk
= 0.0312500<br>
k( 23) = ( -0.5000000 -0.2886751 0.0000000),
wk = 0.0312500<br>
k( 24) = ( 0.5000000 -0.2886751
0.1561134), wk =
0.0625000<br> k( 25) =
( -0.5000000 -0.2886751 0.1561134), wk =
0.0625000<br> k( 26) =
( 0.5000000 -0.2886751 -0.3122268), wk =
0.0312500<br> k( 27) =
( -0.5000000 -0.2886751 -0.3122268), wk =
0.0312500<br> k( 28) =
( -0.2500000 0.4330127 0.0000000), wk
= 0.0625000<br>
k( 29) = ( 0.5000000 0.0000000
0.0000000), wk =
0.0625000<br> k( 30) =
( -0.2500000 -0.4330127 0.1561134), wk =
0.0625000<br> k( 31) =
( -0.2500000 0.4330127 -0.1561134), wk =
0.0625000<br> k( 32) =
( 0.2500000 -0.4330127 -0.1561134), wk =
0.0625000<br> k( 33) =
( 0.5000000 0.0000000 0.1561134), wk
= 0.0625000<br>
k( 34) = ( -0.5000000 0.0000000
0.1561134), wk =
0.0625000<br> k( 35) =
( -0.2500000 0.4330127 0.3122268), wk
= 0.0625000<br>
k( 36) = ( 0.5000000 0.0000000
-0.3122268), wk = 0.0625000<br><br> G cutoff
= 122.2485 ( 7823 G-vectors) FFT
grid: ( 24, 24, 36)<br> G cutoff =
61.1243 ( 2791 G-vectors) smooth grid: ( 15, 15,
25)<br>rank 3 in job 37 Lynx_60167 caused collective abort of
all ranks<br> exit status of rank 3: killed by signal 9 <br><br clear="all"><br>-- <br>########################################<br>TAE BUM
LEE<br>Dept. Chem. & Biochem<br>Auburn Univ. AL. 36849<br>TEL.:
334-844-6912<br>e-mail: <a href="mailto:taebumlee@gmail.com" target="_blank">taebumlee@gmail.com</a><br>########################################<br></font></div></div></div></div>
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<br></blockquote></div><br><br clear="all"><br>-- <br>########################################<br>TAE BUM LEE<br>Dept. Chem. & Biochem<br>Auburn Univ. AL. 36849<br>TEL.: 334-844-6912<br>e-mail: <a href="mailto:taebumlee@gmail.com">taebumlee@gmail.com</a><br>
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