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.
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