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 -0.127653087950E+03 -0.12765E+03 -0.13838E+00 2048 0.244E+00 0.141E+00
DAV: 2 -0.127525991320E+03 0.12710E+00 -0.18824E-01 2048 0.980E-01 0.551E-01
DAV: 3 -0.127505225417E+03 0.20766E-01 -0.76066E-02 2560 0.560E-01 0.168E-01
DAV: 4 -0.127505235079E+03 -0.96618E-05 -0.46740E-03 2560 0.143E-01 0.824E-02
DAV: 5 -0.127505142720E+03 0.92359E-04 -0.37653E-04 3072 0.410E-02 0.610E-02
DAV: 6 -0.127505136841E+03 0.58783E-05 -0.35706E-05 2816 0.131E-02 0.446E-02
DAV: 7 -0.127505141712E+03 -0.48706E-05 -0.20314E-05 3008 0.111E-02 0.115E-02
DAV: 8 -0.127505141220E+03 0.49190E-06 -0.47368E-06 2752 0.466E-03 0.567E-03
DAV: 9 -0.127505141365E+03 -0.14528E-06 -0.35887E-07 3072 0.123E-03 0.298E-03
DAV: 10 -0.127505141484E+03 -0.11898E-06 -0.85958E-08 2688 0.643E-04 0.215E-03
DAV: 11 -0.127505141525E+03 -0.40805E-07 -0.66354E-08 2432 0.563E-04
1 F= -.12750514E+03 E0= -.12751663E+03 d E =0.344562E-01