[Wien] Error in nlvdw
Tran, Fabien
fabien.tran at tuwien.ac.at
Sun Feb 16 17:36:43 CET 2020
In principle, the nlvdw module requires (much) more RAM than lapw0, lapw1, etc. do.
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041981 at gmail.com>
Sent: Sunday, February 16, 2020 5:31 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Error in nlvdw
I am able to run GGA on the same structure & there is no problem of RAM in that case.
On Sun, 16 Feb 2020 at 21:56, Tran, Fabien <fabien.tran at tuwien.ac.at<mailto:fabien.tran at tuwien.ac.at>> wrote:
And if this was really a problem of RAM, then you need to use more computers in order to have more RAM in total.
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of shamik chakrabarti <shamik15041981 at gmail.com<mailto:shamik15041981 at gmail.com>>
Sent: Sunday, February 16, 2020 5:21 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Error in nlvdw
Dear Prof. Tran,
Thank you so much for your reply. I got it.
with regards,
On Sun, 16 Feb 2020 at 21:48, Tran, Fabien <fabien.tran at tuwien.ac.at<mailto:fabien.tran at tuwien.ac.at>> 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<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of shamik chakrabarti <shamik15041981 at gmail.com<mailto: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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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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