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Failed in tutorial

Posted: Mon Jul 17, 2023 3:06 am
by koun_shirai
Hello.
I am a very beginner of VASP. I have just examined VASP by the tutorial. The first subject of the tutorial is calculation of oxygen atom and molecule, where I encountered an execution error. For the Oatom and Oatomspinlowsym, calculations were completed with the expected results. However, for Oatomspin and Odimer, calculations were broken just after entering the main loop of SCF calculation, leaving the output in stdout
entering main loop
N E dE d eps ncg rms rms(c)
The file stderr reported that a segmentation error occurred. I have no idea for solving this error. Could someone help me? Our VASP code (5.4.4.p12) is running on a RHE system. The source code was complied by mpiifort (2021 version but I do not know which version of 2021 was used). The batch system is SLURM.

Re: Failed in tutorial

Posted: Mon Jul 17, 2023 9:31 am
by pedro_melo
Dear koun_shirai,

Thank you for your question. Could you provide me with an example of the stdout for when the crash happens?

Kind regards,
Pedro Melo

Re: Failed in tutorial

Posted: Tue Jul 18, 2023 2:26 am
by koun_shirai
Dear Pedro:

Thank you for you response. From my computer (MacBoo), I couldn't upload text files (I don't know why not). I directly write the file below.
Best regards,
Koun

********************************************
Loading mkl version 2021.4.0
Loading tbb version 2021.4.0
Loading compiler-rt version 2021.4.0
Loading mpi version 2021.4.0

Loading vasp/5.4.4.pl2
Loading requirement: tbb/2021.4.0 compiler-rt/2021.4.0 mkl/2021.4.0
mpi/2021.4.0
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on 1 cores, 1 groups
using from now: INCAR
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Mar 18 2023 08:40:12) complex

POSCAR found : 1 types and 1 ions
scaLAPACK will be used
LDA part: xc-table for Pade appr. of Perdew
generate k-points for: 2 2 2
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)