[Wien] NLVDW 2018 segmentation fault

[Luigi Maduro - TNW]

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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