This is a little embarassing, but after years of running VASP I am getting segmentation fault in this particular job and I do not understand why. VASP is perfectly operational on any other job on this machine but this one fails on first SCF with segmentation fault. I would appreciate help
Code: Select all
running on 48 total cores
distrk: each k-point on 48 cores, 1 groups
distr: one band on 24 cores, 2 groups
using from now: INCAR
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 01 2020 14:44:38) gamma-only
POSCAR found type information on POSCAR C O H
POSCAR found : 3 types and 73 ions
scaLAPACK will be used
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| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE= 4 - approx SQRT( number of cores) |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Do your own testing !!!! |
| Unfortunately you need to use the default for GW and RPA calculations. |
| (for HF NCORE is supported but not extensively tested yet) |
| |
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LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
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