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 -0.127966321886E+03 -0.12797E+03 -0.42435E+00 2048 0.600E+00 0.360E+00
DAV: 2 -0.127551835438E+03 0.41449E+00 -0.67280E-01 2048 0.222E+00 0.120E+00
DAV: 3 -0.127504852636E+03 0.46983E-01 -0.17966E-01 2560 0.111E+00 0.322E-01
DAV: 4 -0.127504636818E+03 0.21582E-03 -0.11795E-02 2496 0.231E-01 0.147E-01
DAV: 5 -0.127504448830E+03 0.18799E-03 -0.89516E-04 3008 0.717E-02 0.894E-02
DAV: 6 -0.127504425336E+03 0.23494E-04 -0.72219E-05 3008 0.214E-02 0.601E-02
DAV: 7 -0.127504421802E+03 0.35340E-05 -0.32519E-05 3008 0.142E-02 0.223E-02
DAV: 8 -0.127504422503E+03 -0.70048E-06 -0.54158E-06 2816 0.504E-03 0.102E-02
DAV: 9 -0.127504422649E+03 -0.14589E-06 -0.24740E-07 3072 0.125E-03 0.514E-03
DAV: 10 -0.127504422742E+03 -0.93569E-07 -0.94374E-08 2304 0.794E-04
1 F= -.12750442E+03 E0= -.12751601E+03 d E =0.347595E-01