[Wien] Error in nlvdw
shamik chakrabarti
shamik15041981 at gmail.com
Sun Feb 16 17:31:36 CET 2020
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> 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> on behalf of
> shamik chakrabarti <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>
> 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
> _______________________________________________
> 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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