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 -0.127667912119E+03 -0.12767E+03 -0.14479E+00 2176 0.296E+00 0.140E+00
DAV: 2 -0.127532114838E+03 0.13580E+00 -0.22586E-01 2240 0.113E+00 0.596E-01
DAV: 3 -0.127505658750E+03 0.26456E-01 -0.89802E-02 2688 0.671E-01 0.176E-01
DAV: 4 -0.127505520459E+03 0.13829E-03 -0.77846E-03 2944 0.182E-01 0.112E-01
DAV: 5 -0.127505194779E+03 0.32568E-03 -0.48011E-04 3136 0.518E-02 0.571E-02
DAV: 6 -0.127505054592E+03 0.14019E-03 -0.33964E-04 3072 0.510E-02 0.376E-02
DAV: 7 -0.127505053174E+03 0.14181E-05 -0.93843E-05 3072 0.233E-02 0.187E-02
DAV: 8 -0.127505055967E+03 -0.27934E-05 -0.20307E-05 2880 0.903E-03 0.129E-02
DAV: 9 -0.127505055710E+03 0.25739E-06 -0.14563E-06 2816 0.301E-03 0.830E-03
DAV: 10 -0.127505055802E+03 -0.92487E-07 -0.87965E-07 3008 0.206E-03
1 F= -.12750506E+03 E0= -.12751666E+03 d E =0.347991E-01