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 -0.128003043352E+03 -0.12800E+03 -0.45038E+00 2112 0.635E+00 0.363E+00
DAV: 2 -0.127557228331E+03 0.44582E+00 -0.77760E-01 2176 0.240E+00 0.121E+00
DAV: 3 -0.127505123517E+03 0.52105E-01 -0.20749E-01 2688 0.118E+00 0.353E-01
DAV: 4 -0.127504550837E+03 0.57268E-03 -0.12858E-02 2624 0.256E-01 0.144E-01
DAV: 5 -0.127504194652E+03 0.35619E-03 -0.14128E-03 3072 0.962E-02 0.115E-01
DAV: 6 -0.127504157250E+03 0.37402E-04 -0.14125E-04 3008 0.302E-02 0.896E-02
DAV: 7 -0.127504150727E+03 0.65231E-05 -0.68723E-05 3136 0.219E-02 0.304E-02
DAV: 8 -0.127504152559E+03 -0.18326E-05 -0.10705E-05 2752 0.755E-03 0.129E-02
DAV: 9 -0.127504152982E+03 -0.42248E-06 -0.67616E-07 3072 0.197E-03 0.501E-03
DAV: 10 -0.127504153144E+03 -0.16154E-06 -0.15615E-07 2688 0.101E-03 0.200E-03
DAV: 11 -0.127504153192E+03 -0.48827E-07 -0.42032E-08 2304 0.526E-04
1 F= -.12750415E+03 E0= -.12751574E+03 d E =0.347751E-01