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.t...@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-boun...@zeus.theochem.tuwien.ac.at> on behalf of > shamik chakrabarti <shamik15041...@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.t...@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-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> >> 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> 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@zeus.theochem.tuwien.ac.at >>>> >>>> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Ig_mCvVEvJfJ-x2HbGafYCKXEX823vt9q7rGg_WxL4o&s=KBNlt6LeHe6Q8zT5Lf4PLsu6ZsI8mSNzvmE9r2QuPZw&e= >>>> SEARCH the MAILING-LIST at: >>>> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Ig_mCvVEvJfJ-x2HbGafYCKXEX823vt9q7rGg_WxL4o&s=P6SDIOEVe-9DZ_PeReUPnF4fcDs81uasz7VNznz6BNE&e= >>>> >>> >>> >>> -- >>> 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 >>> Wien@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@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@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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