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-boun...@zeus.theochem.tuwien.ac.at> on behalf of
shamik chakrabarti <shamik15041...@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.ma...@gmail.com
<mailto:laurence.ma...@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
<shamik15041...@gmail.com <mailto:shamik15041...@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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