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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>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041981@gmail.com><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">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">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>
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<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>
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-- <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">www.numis.northwestern.edu</a>
<div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">
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>
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-- <br>
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<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>
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