Hi, Can you send the files case.struct and case.innlvdw.
F. Tran On Friday 2018-07-13 10:16, Luigi Maduro - TNW wrote:
Date: Fri, 13 Jul 2018 10:16:10 From: Luigi Maduro - TNW <l.a.mad...@tudelft.nl> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: "'wien@zeus.theochem.tuwien.ac.at'" <wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] NLVDW 2018 segmentation fault Dear WIEN2k users, When using the WIEN2k_18.1 version of the nlvdw module (parallel or sequential mode) I get the following error : forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source nlvdw 0000000000594965 Unknown Unknown Unknown nlvdw 0000000000592587 Unknown Unknown Unknown nlvdw 000000000054B8B4 Unknown Unknown Unknown nlvdw 000000000054B6C6 Unknown Unknown Unknown nlvdw 00000000004FE286 Unknown Unknown Unknown nlvdw 0000000000502130 Unknown Unknown Unknown libpthread.so.0 00002B581273F370 Unknown Unknown Unknown nlvdw 000000000041529B get_q0_on_grid_ 133 get_q0_on_grid.f nlvdw 0000000000421487 MAIN__ 200 vdw.F nlvdw 00000000004032DE Unknown Unknown Unknown libc.so.6 00002B5817004B35 Unknown Unknown Unknown nlvdw 00000000004031E9 Unknown Unknown Unknown real 0m2.573s user 0m2.469s sys 0m0.046s cat: No match. grep: *scf1*: No such file or directory grep: lapw2*.error: No such file or directory The calculation was done for a unit cell of MoS2 in the sequential case, and a supercell of MoS2 in the parallel case. When I switched back to the WIEN2k_17.1 version (using ./userconfig_lapw and restarting the bash shell) and run the job with the exact same parameters I do not get an error and the job converges just fine. I compiled both versions (WIEN2k_17.1 and WIEN2k_18.1) with the intel 2016 parallel studio package and the same FFTW packages (fftw-3.3.8). I used LIBXC-4.1.1 for WIEN2k_18.1 and LIBXC-3.0.0 for WIEN2k_17.1. If I run a job(parallel or sequential) without the nlvdw module in WIEN2k_18.1 then I do not get the error seen above and the job converges. Kind regards, Luigi Maduro PhD candidate Kavli Institute of Nanoscience Department of Quantum Nanoscience Faculty of Applied Sciences Delft University of Technology
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