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<p>Perhaps it's just my system but the WIEN2k 19.1 nlvdw, which has
been compiled with gfortran (gcc version 7.4.0 under Ubuntu
18.04.4 LTS), is behaving strangely. It seems to get hung up
trying to open $file.outputnlvdw in SCR_nlvdw/vdw.F. In x_lapw, I
see $file.outputnlvdw defined as unit 6. <br>
</p>
<p><br>
</p>
<p>It might be that use of unit 6 in the nlvdw package is
problematic when compiled with gfortran similar to what we saw for
SRC_symmetry:<br>
</p>
<p><br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16674.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16674.html</a><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 2/16/2020 9:18 AM, Tran, Fabien
wrote:<br>
</div>
<blockquote type="cite" cite="mid:1581869910811.2299@tuwien.ac.at">
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<p>The RAM of the computer was probably not sufficient and the job
got killed. For such large systems you need to do MPI parallel
calculations by adding a line "nlvdw:..." in the file .machines
(see user's guide for detail) and using option -p (runsp_lapw -p
...). You should also run the other modules (lapw0, lapw1,
lapw2) in parallel.</p>
<p>Beside this, I will very soon (probably tomorrow) send to the
mailing list updated Fortran files for the nlvdw module. With
these updates, MPI calculations should be much faster.<br>
</p>
F. Tran
<p><br>
</p>
<div style="color: rgb(33, 33, 33);">
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien
<a class="moz-txt-link-rfc2396E" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"><wien-bounces@zeus.theochem.tuwien.ac.at></a> on behalf of
shamik chakrabarti <a class="moz-txt-link-rfc2396E" href="mailto:shamik15041981@gmail.com"><shamik15041981@gmail.com></a><br>
<b>Sent:</b> Sunday, February 16, 2020 4:50 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Error in nlvdw</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div dir="ltr">Dear Sir,<br>
<div><br>
</div>
<div> I am replying to each of queries as below;</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sun, 16 Feb 2020 at
20:35, Laurence Marks <<a
href="mailto:laurence.marks@gmail.com"
moz-do-not-send="true">laurence.marks@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex; border-left:1px solid rgb(204,204,204);
padding-left:1ex">
<div dir="ltr">
<div style="font-family:verdana,sans-serif;
color:rgb(0,0,0)">It is probably impossible for
anyone to help you with so little information,
beyond guesses which may be wrong.</div>
<div style="font-family:verdana,sans-serif;
color:rgb(0,0,0)"><br>
</div>
<div style="font-family:verdana,sans-serif;
color:rgb(0,0,0)">1) What information (errors) are
in *.error, *.outputnlvdw, *.dayfile, :log ?</div>
</div>
</blockquote>
<div> </div>
<div> <b> in .error file;</b></div>
<div> Error in NLVDW<br>
</div>
<div><br>
</div>
<div>in <b>.outputnlvdw</b></div>
<div><b><br>
</b></div>
<div>kernel type = 1 (M. Dion et al., PRL 92, 246401
(2004))<br>
parameter Z_ab of kernel = -1.88700000<br>
gmax = 25.0<br>
density cutoff rhoc = 0.300E+00<br>
the NL-vdW potential is calculated with gmax_pot = 10.0<br>
<br>
n_max, m_max, p_max = 101 101 101<br>
ifft1, ifft2, ifft3 (for proc myid 0) = 203
203 203<br>
ifft1*ifft2*ifft3 (for proc myid 0) = 8365427<br>
Number of G-vectors (for proc myid 0) = 3099627<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
%
%<br>
% You are using vdW-DF, which was implemented by the
Thonhauser group. %<br>
% Please cite the following two papers that made this
development %<br>
% possible and the two reviews that describe the various
versions: %<br>
%
%<br>
% T. Thonhauser et al., PRL 115, 136402 (2015).
%<br>
% T. Thonhauser et al., PRB 76, 125112 (2007).
%<br>
% K. Berland et al., Rep. Prog. Phys. 78, 066501
(2015). %<br>
% D.C. Langreth et al., J. Phys.: Condens. Matter 21,
084203 (2009). %<br>
%
%<br>
%
%<br>
% If you are calculating the stress with vdW-DF, please
also cite: %<br>
%
%<br>
% R. Sabatini et al., J. Phys.: Condens. Matter 24,
424209 (2012). %<br>
%
%<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
parameters of the kernel table:<br>
Nq = 30, lambda = 0.111292E+01, q(1) = 0.100000E-04,
q_cut = 0.100000E+02<br>
Nr_points = 2000, r_max = 100.0<br>
q_mesh =<br>
0.00001000 0.05312929 0.11224701
0.17804050<br>
0.25126365 0.33275542 0.42344952
0.52438515<br>
0.63671875 0.76173753 0.90087384
1.05572188<br>
1.22805595 1.41985071 1.63330352
1.87086022<br>
2.13524270 2.42948008 2.75694394
3.12138629<br>
3.52698255 3.97838044 4.48075151
5.03985262<br>
5.66208887 6.35459089 7.12529230
7.98302412<br>
8.93761444 10.00000000<br>
</div>
<div> </div>
<div><b> case.dayfile</b>:</div>
<div><br>
</div>
<div> start (Sun Feb 16 20:49:03 IST 2020) with nlvdw
(40/99 to go)<br>
</div>
<div>> nlvdw (20:49:03) 111.6u 0.8s 2:47.73 67.0%
0+0k 95536+32io 24pf+0w<br>
error: command /usr/local/Wien2k/nlvdw nlvdw.def
failed<br>
<br>
> stop error<br>
</div>
<div><br>
</div>
<div>in <b>.log file</b>.</div>
<div><br>
</div>
<div>Sun Feb 16 11:53:50 IST 2020>; (x_lapw) nn -f
setrmt<br>
Sun Feb 16 11:54:07 IST 2020>; (x) nn -up<br>
Sun Feb 16 11:54:23 IST 2020>; (x) sgroup -up<br>
Sun Feb 16 11:54:34 IST 2020>; (x) symmetry -up<br>
Sun Feb 16 11:54:52 IST 2020>; (x) lstart -up<br>
Sun Feb 16 11:55:32 IST 2020>; (x) kgen<br>
Sun Feb 16 11:55:38 IST 2020>; (x) kgen -up<br>
Sun Feb 16 11:55:47 IST 2020>; (x) dstart<br>
Sun Feb 16 11:56:29 IST 2020>; (x) dstart -up<br>
Sun Feb 16 11:56:58 IST 2020>; (x) dstart -dn<br>
Sun Feb 16 12:00:37 IST 2020>; (x) optimize -up<br>
Sun Feb 16 12:02:05 IST 2020>; (x) dstart -super -p<br>
Sun Feb 16 12:02:24 IST 2020>; (x) dstart -super -up
-p<br>
Sun Feb 16 12:02:50 IST 2020>; (x) dstart -super -dn
-p<br>
Sun Feb 16 12:03:11 IST 2020>; (x) dstart -p -super<br>
Sun Feb 16 12:03:31 IST 2020>; (x) clmaddsub<br>
Sun Feb 16 12:03:33 IST 2020>; (x) dstart -up -p
-super<br>
Sun Feb 16 12:03:52 IST 2020>; (x) clmaddsub -up<br>
Sun Feb 16 12:03:53 IST 2020>; (x) dstart -dn -p
-super<br>
Sun Feb 16 12:04:17 IST 2020>; (x) clmaddsub -dn<br>
>; (runsp_lapw) options: -nlvdw -ec 0.0001<br>
Sun Feb 16 12:04:19 IST 2020>; (x) nlvdw<br>
Sun Feb 16 20:44:14 IST 2020>; (x) dstart -super -p<br>
Sun Feb 16 20:45:03 IST 2020>; (x) dstart -super -up
-p<br>
Sun Feb 16 20:45:51 IST 2020>; (x) dstart -super -dn
-p<br>
Sun Feb 16 20:46:40 IST 2020>; (x) dstart -p -super<br>
Sun Feb 16 20:47:19 IST 2020>; (x) clmaddsub<br>
Sun Feb 16 20:47:22 IST 2020>; (x) dstart -up -p
-super<br>
Sun Feb 16 20:48:08 IST 2020>; (x) clmaddsub -up<br>
Sun Feb 16 20:48:11 IST 2020>; (x) dstart -dn -p
-super<br>
Sun Feb 16 20:48:59 IST 2020>; (x) clmaddsub -dn<br>
>; (runsp_lapw) options: -nlvdw -ec 0.0001<br>
Sun Feb 16 20:49:03 IST 2020>; (x) nlvdw<br>
</div>
<div> </div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex; border-left:1px solid rgb(204,204,204);
padding-left:1ex">
<div dir="ltr">
<div style="font-family:verdana,sans-serif;
color:rgb(0,0,0)">2) What omp are you using? What
mpi?</div>
</div>
</blockquote>
<div> </div>
<div> OPENMP 201511 and Open MPI: 3.1.2 are used<br>
</div>
<div> </div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex; border-left:1px solid rgb(204,204,204);
padding-left:1ex">
<div dir="ltr">
<div style="font-family:verdana,sans-serif;
color:rgb(0,0,0)">3) What is the FFT size you are
using, how much memory do you have?</div>
</div>
</blockquote>
<div> </div>
<div> I am using 8 Gb Ram & I don't know how to
check FFT size. </div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex; border-left:1px solid rgb(204,204,204);
padding-left:1ex">
<div dir="ltr">
<div style="font-family:verdana,sans-serif;
color:rgb(0,0,0)"><br>
</div>
<div style="font-family:verdana,sans-serif;
color:rgb(0,0,0)">A guess; the FFT size is too large
for your memory.</div>
</div>
</blockquote>
<div><br>
</div>
<div> with regards, </div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex; border-left:1px solid rgb(204,204,204);
padding-left:1ex">
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sun, Feb 16, 2020
at 1:07 AM shamik chakrabarti <<a
href="mailto:shamik15041981@gmail.com"
target="_blank" moz-do-not-send="true">shamik15041981@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px
0px 0.8ex; border-left:1px solid rgb(204,204,204);
padding-left:1ex">
<div dir="ltr">Dear Wien2k users,
<div><br>
</div>
<div> I was trying to
simulate structural optimization of an Li-Sn
alloy using nlvdw functional
<b>rev-vdW-DF2. </b>I have successfully used
this functional for other simple structures like
SnS2.<b> </b>However, I have encountered an
error in the first cycle as "Error in NLVDW"
this time. I have attached the struct file
herewith this mail. </div>
<div><br>
</div>
<div>Looking forward to hearing from you. However,
if any other information is required, please let
me know. Thanks in advance.</div>
<div><br>
</div>
<div>with regards,</div>
<div><br>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr.
Shamik Chakrabarti</div>
<div style="font-size:small">Research
Fellow </div>
<div style="font-size:small">Department
of Physics</div>
<div style="font-size:small">Indian
Institute of Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar,
India</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
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<br>
</blockquote>
</div>
<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr">
<div dir="ltr">Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu/"
target="_blank" moz-do-not-send="true">www.numis.northwestern.edu</a>
<div>Corrosion in 4D: <a
href="http://www.numis.northwestern.edu/MURI"
target="_blank" moz-do-not-send="true">
www.numis.northwestern.edu/MURI</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen,
and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</div>
</div>
</div>
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<div><br>
</div>
-- <br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr. Shamik
Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of
Physics</div>
<div style="font-size:small">Indian Institute
of Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
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</blockquote>
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