[Wien] Error in nlvdw
Gavin Abo
gsabo at crimson.ua.edu
Sun Feb 16 18:39:04 CET 2020
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.
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:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16674.html
On 2/16/2020 9:18 AM, Tran, Fabien wrote:
>
> 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.
>
> 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.
>
> F. Tran
>
>
> ------------------------------------------------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> shamik chakrabarti <shamik15041981 at gmail.com>
> *Sent:* Sunday, February 16, 2020 4:50 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Error in nlvdw
> Dear Sir,
>
> I am replying to each of queries as below;
>
> On Sun, 16 Feb 2020 at 20:35, Laurence Marks <laurence.marks at gmail.com
> <mailto:laurence.marks at gmail.com>> wrote:
>
> It is probably impossible for anyone to help you with so little
> information, beyond guesses which may be wrong.
>
> 1) What information (errors) are in *.error, *.outputnlvdw,
> *.dayfile, :log ?
>
> * in .error file;*
> Error in NLVDW
>
> in *.outputnlvdw*
> *
> *
> kernel type = 1 (M. Dion et al., PRL 92, 246401 (2004))
> parameter Z_ab of kernel = -1.88700000
> gmax = 25.0
> density cutoff rhoc = 0.300E+00
> the NL-vdW potential is calculated with gmax_pot = 10.0
>
> n_max, m_max, p_max = 101 101 101
> ifft1, ifft2, ifft3 (for proc myid 0) = 203 203 203
> ifft1*ifft2*ifft3 (for proc myid 0) = 8365427
> Number of G-vectors (for proc myid 0) = 3099627
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> % %
> % You are using vdW-DF, which was implemented by the Thonhauser group. %
> % Please cite the following two papers that made this development %
> % possible and the two reviews that describe the various versions: %
> % %
> % T. Thonhauser et al., PRL 115, 136402 (2015). %
> % T. Thonhauser et al., PRB 76, 125112 (2007). %
> % K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %
> % D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
> % %
> % %
> % If you are calculating the stress with vdW-DF, please also cite: %
> % %
> % R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). %
> % %
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> parameters of the kernel table:
> Nq = 30, lambda = 0.111292E+01, q(1) = 0.100000E-04, q_cut = 0.100000E+02
> Nr_points = 2000, r_max = 100.0
> q_mesh =
> 0.00001000 0.05312929 0.11224701 0.17804050
> 0.25126365 0.33275542 0.42344952 0.52438515
> 0.63671875 0.76173753 0.90087384 1.05572188
> 1.22805595 1.41985071 1.63330352 1.87086022
> 2.13524270 2.42948008 2.75694394 3.12138629
> 3.52698255 3.97838044 4.48075151 5.03985262
> 5.66208887 6.35459089 7.12529230 7.98302412
> 8.93761444 10.00000000
> * case.dayfile*:
>
> start (Sun Feb 16 20:49:03 IST 2020) with nlvdw (40/99 to go)
> > nlvdw (20:49:03) 111.6u 0.8s 2:47.73 67.0% 0+0k 95536+32io 24pf+0w
> error: command /usr/local/Wien2k/nlvdw nlvdw.def failed
>
> > stop error
>
> in *.log file*.
>
> Sun Feb 16 11:53:50 IST 2020>; (x_lapw) nn -f setrmt
> Sun Feb 16 11:54:07 IST 2020>; (x) nn -up
> Sun Feb 16 11:54:23 IST 2020>; (x) sgroup -up
> Sun Feb 16 11:54:34 IST 2020>; (x) symmetry -up
> Sun Feb 16 11:54:52 IST 2020>; (x) lstart -up
> Sun Feb 16 11:55:32 IST 2020>; (x) kgen
> Sun Feb 16 11:55:38 IST 2020>; (x) kgen -up
> Sun Feb 16 11:55:47 IST 2020>; (x) dstart
> Sun Feb 16 11:56:29 IST 2020>; (x) dstart -up
> Sun Feb 16 11:56:58 IST 2020>; (x) dstart -dn
> Sun Feb 16 12:00:37 IST 2020>; (x) optimize -up
> Sun Feb 16 12:02:05 IST 2020>; (x) dstart -super -p
> Sun Feb 16 12:02:24 IST 2020>; (x) dstart -super -up -p
> Sun Feb 16 12:02:50 IST 2020>; (x) dstart -super -dn -p
> Sun Feb 16 12:03:11 IST 2020>; (x) dstart -p -super
> Sun Feb 16 12:03:31 IST 2020>; (x) clmaddsub
> Sun Feb 16 12:03:33 IST 2020>; (x) dstart -up -p -super
> Sun Feb 16 12:03:52 IST 2020>; (x) clmaddsub -up
> Sun Feb 16 12:03:53 IST 2020>; (x) dstart -dn -p -super
> Sun Feb 16 12:04:17 IST 2020>; (x) clmaddsub -dn
> >; (runsp_lapw) options: -nlvdw -ec 0.0001
> Sun Feb 16 12:04:19 IST 2020>; (x) nlvdw
> Sun Feb 16 20:44:14 IST 2020>; (x) dstart -super -p
> Sun Feb 16 20:45:03 IST 2020>; (x) dstart -super -up -p
> Sun Feb 16 20:45:51 IST 2020>; (x) dstart -super -dn -p
> Sun Feb 16 20:46:40 IST 2020>; (x) dstart -p -super
> Sun Feb 16 20:47:19 IST 2020>; (x) clmaddsub
> Sun Feb 16 20:47:22 IST 2020>; (x) dstart -up -p -super
> Sun Feb 16 20:48:08 IST 2020>; (x) clmaddsub -up
> Sun Feb 16 20:48:11 IST 2020>; (x) dstart -dn -p -super
> Sun Feb 16 20:48:59 IST 2020>; (x) clmaddsub -dn
> >; (runsp_lapw) options: -nlvdw -ec 0.0001
> Sun Feb 16 20:49:03 IST 2020>; (x) nlvdw
>
> 2) What omp are you using? What mpi?
>
> OPENMP 201511 and Open MPI: 3.1.2 are used
>
> 3) What is the FFT size you are using, how much memory do you have?
>
> I am using 8 Gb Ram & I don't know how to check FFT size.
>
>
> A guess; the FFT size is too large for your memory.
>
>
> with regards,
>
>
> On Sun, Feb 16, 2020 at 1:07 AM shamik chakrabarti
> <shamik15041981 at gmail.com <mailto:shamik15041981 at gmail.com>> wrote:
>
> Dear Wien2k users,
>
> I was trying to simulate structural
> optimization of an Li-Sn alloy using nlvdw functional
> *rev-vdW-DF2. *I have successfully used this functional for
> other simple structures like SnS2.**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.
>
> Looking forward to hearing from you. However, if any other
> information is required, please let me know. Thanks in advance.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu <http://www.numis.northwestern.edu/>
> Corrosion in 4D: www.numis.northwestern.edu/MURI
> <http://www.numis.northwestern.edu/MURI>
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think
> what nobody else has thought"
> Albert Szent-Gyorgi
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>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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