VASP GPU get Segmentation fault (core dumped)

[siwakorn_sukharom]

Hello VASP team

I have a error when I run VASP using GPU for ALGO=Fast and also DFT+U calculation.

Here is the error when i run DFT+U (LDAU = .TRUE.)

Code: Select all

scaLAPACK will be used selectively (only on CPU)
 LDA part: xc-table for Pade appr. of Perdew
 POSCAR, INCAR and KPOINTS ok, starting setup
 FFT: planning ... GRIDC
 FFT: planning ... GRID_SOFT
 FFT: planning ... GRID
 WAVECAR not read
 augmentation electrons    1719.617436343966
 soft         electrons    0.000000000000000
 total        electrons    1719.617436343966
 augmentation electrons  -5.1954047382424227E-002
 soft         electrons    0.000000000000000
 total        electrons  -5.1954047382424227E-002
 augmentation electrons    2514.526642949355
 soft         electrons    0.000000000000000
 total        electrons    2514.526642949355
 augmentation electrons    2310.459119494956
 soft         electrons    0.000000000000000
 total        electrons    2310.459119494956
 entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.173790001129E+05    0.17379E+05   -0.60692E+05  4688   0.108E+03
DAV:   2     0.234936968805E+04   -0.15030E+05   -0.13764E+05  5024   0.328E+02
DAV:   3    -0.175626490753E+04   -0.41056E+04   -0.38953E+04  6328   0.175E+02
DAV:   4    -0.214390046135E+04   -0.38764E+03   -0.36525E+03  6632   0.611E+01
DAV:   5    -0.215775473894E+04   -0.13854E+02   -0.12715E+02  6800   0.142E+01    0.217E+02
srun: error: lanta-g-001: task 0: Segmentation fault (core dumped)
srun: Job step aborted: Waiting up to 32 seconds for job step to finish.

The error disappear when I set LDAU = .FALSE. and there is no problem when I run this VASP job using only CPU.
For any VASP jobs that set ALGO = FAST, I have to change it to ALGO = Normal instead to avoid this error.

Any suggestion?

The information about my VASP compilation (such as modules and makefile.include) can be found here https://www.vasp.at/forum/viewtopic.php?p=23381#p23381

[pedro_melo]

Dear siwakorn_sukharom,

Could you provide us with the input files (INCAR, POSCAR, POTCAR, KPOINTS) as well as the output files (OUTCAR) for this specific job? It would help us with reproducing the issue you are experiencing.

Kind regards,
Pedro Melo

[siwakorn_sukharom]

Sorry for late reply. It seems like there are some problems with the cray-libsci on the system. Will need to investigate further.