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<mailto: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<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of shamik chakrabarti <shamik15041...@gmail.com<mailto: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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto: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<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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto: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<mailto: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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