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 -0.127652893184E+03 -0.12765E+03 -0.13861E+00 2048 0.244E+00 0.141E+00
DAV: 2 -0.127525871041E+03 0.12702E+00 -0.19127E-01 2048 0.991E-01 0.549E-01
DAV: 3 -0.127505180560E+03 0.20690E-01 -0.75921E-02 2496 0.556E-01 0.168E-01
DAV: 4 -0.127505166165E+03 0.14395E-04 -0.45594E-03 2560 0.141E-01 0.804E-02
DAV: 5 -0.127505069525E+03 0.96640E-04 -0.39223E-04 3072 0.419E-02 0.622E-02
DAV: 6 -0.127505065629E+03 0.38959E-05 -0.34367E-05 2816 0.128E-02 0.451E-02
DAV: 7 -0.127505070259E+03 -0.46296E-05 -0.18304E-05 3008 0.104E-02 0.120E-02
DAV: 8 -0.127505070132E+03 0.12654E-06 -0.43265E-06 2816 0.436E-03 0.546E-03
DAV: 9 -0.127505070272E+03 -0.13963E-06 -0.30547E-07 3008 0.117E-03 0.305E-03
DAV: 10 -0.127505070401E+03 -0.12905E-06 -0.92200E-08 2816 0.661E-04 0.204E-03
DAV: 11 -0.127505070447E+03 -0.46663E-07 -0.58445E-08 2432 0.529E-04
1 F= -.12750507E+03 E0= -.12751680E+03 d E =0.352025E-01