[Wien] Error in nlvdw
shamik chakrabarti
shamik15041981 at gmail.com
Sun Feb 16 17:21:22 CET 2020
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> 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>
> 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> 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
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>>
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>>>
>>
>>
>> --
>> Professor Laurence Marks
>> Department of Materials Science and Engineering
>> Northwestern University
>> www.numis.northwestern.edu
>> Corrosion in 4D: 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
>> _______________________________________________
>> Wien mailing list
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>> SEARCH the MAILING-LIST at:
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>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 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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