Running VASP on 64 cores :
Using executable /home/medea/MD/TaskServer/Tools/vasp6.3.1/Linux-x86_64/vasp_std
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on 1 cores, 64 groups
vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 3 types and 20 ions
scaLAPACK is switched off
-----------------------------------------------------------------------------
| |
| 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 = 2 up to number-of-cores-per-socket |
| 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! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
reading WAVECAR
the WAVECAR file was read successfully
initial charge from wavefunction
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 -0.127613088960E+03 -0.12761E+03 -0.16483E+00 2176 0.208E+00 0.319E+00
DAV: 2 -0.127517354279E+03 0.95735E-01 -0.23019E-01 2176 0.917E-01 0.130E+00
DAV: 3 -0.127505242892E+03 0.12111E-01 -0.90883E-02 2688 0.502E-01 0.447E-01
DAV: 4 -0.127505332878E+03 -0.89986E-04 -0.42361E-03 2432 0.139E-01 0.340E-01
DAV: 5 -0.127505273814E+03 0.59064E-04 -0.45500E-04 3072 0.522E-02 0.871E-02
DAV: 6 -0.127505175865E+03 0.97949E-04 -0.36435E-04 2496 0.349E-02 0.317E-02
DAV: 7 -0.127505177776E+03 -0.19116E-05 -0.46681E-05 3072 0.124E-02 0.131E-02
DAV: 8 -0.127505177847E+03 -0.70555E-07 -0.48808E-06 2496 0.425E-03 0.833E-03
DAV: 9 -0.127505177927E+03 -0.80039E-07 -0.25534E-07 3008 0.115E-03
1 F= -.12750518E+03 E0= -.12751675E+03 d E =0.347110E-01