[Wien] NLVDW 2018 segmentation fault

[tran at theochem.tuwien.ac.at]

Hi,

The problem is due to a bug in the subroutine numerical_gradient.F.
Copy the corrected numerical_gradient.F file (that is attached) in
SRC_nlvdw and recompile with "make all". Then copy the new
executables with
cp nlvdw ..
cp nlvdw_mpi ..

Curiously, this bug is showing up with version 2016 of Intel Fortran,
but not 2018. Thank you very much for the bug report.

FT

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.Maduro at tudelft.nl>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: "'wien at zeus.theochem.tuwien.ac.at'" <wien at 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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