Running VASP on 64 cores :
Using executable /home/medea/MD/TaskServer/Tools/vasp6.3.2/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.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex
MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539
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). |
| |
-----------------------------------------------------------------------------
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| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.105370257415E+04 0.10537E+04 -0.80701E+04 6144 0.202E+03
DAV: 2 -0.809754548242E+02 -0.11347E+04 -0.11103E+04 7680 0.379E+02
DAV: 3 -0.141312131071E+03 -0.60337E+02 -0.60242E+02 6208 0.848E+01
DAV: 4 -0.142088211790E+03 -0.77608E+00 -0.77601E+00 9216 0.108E+01
DAV: 5 -0.142099266855E+03 -0.11055E-01 -0.11055E-01 6144 0.107E+00 0.264E+01
DAV: 6 -0.123492004914E+03 0.18607E+02 -0.75624E+01 9984 0.536E+01 0.961E+00
DAV: 7 -0.123278987942E+03 0.21302E+00 -0.34176E+00 8192 0.811E+00 0.589E+00
DAV: 8 -0.123102446012E+03 0.17654E+00 -0.77700E-01 10752 0.582E+00 0.984E-01
DAV: 9 -0.123099524881E+03 0.29211E-02 -0.12729E-01 7552 0.173E+00 0.397E-01
DAV: 10 -0.123100613458E+03 -0.10886E-02 -0.19514E-02 9024 0.638E-01 0.221E-01
DAV: 11 -0.123101291794E+03 -0.67834E-03 -0.23785E-03 8832 0.248E-01 0.968E-02
DAV: 12 -0.123101551546E+03 -0.25975E-03 -0.66844E-04 9344 0.183E-01 0.360E-02
DAV: 13 -0.123101568591E+03 -0.17045E-04 -0.17031E-04 9344 0.740E-02 0.147E-02
DAV: 14 -0.123101572765E+03 -0.41736E-05 -0.29628E-05 9280 0.324E-02
1 F= -.12310157E+03 E0= -.12310157E+03 d E =-.123102E+03 mag= -0.0002
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.120E+01 g(S)= 0.744E-01 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.128E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.123595062102E+03 -0.49349E+00 -0.27484E+02 6272 0.554E+01 0.446E+00
DAV: 2 -0.123661972168E+03 -0.66910E-01 -0.61450E+00 9216 0.101E+01 0.227E+00
DAV: 3 -0.123469578738E+03 0.19239E+00 -0.53785E-01 10112 0.596E+00 0.770E-01
DAV: 4 -0.123441698212E+03 0.27881E-01 -0.12328E-01 10240 0.347E+00 0.334E-01
DAV: 5 -0.123436543247E+03 0.51550E-02 -0.27888E-02 10624 0.198E+00 0.160E-01
DAV: 6 -0.123435811497E+03 0.73175E-03 -0.72647E-03 10368 0.987E-01 0.746E-02
DAV: 7 -0.123435844540E+03 -0.33042E-04 -0.17790E-03 10624 0.325E-01 0.290E-02
DAV: 8 -0.123435859797E+03 -0.15257E-04 -0.27164E-04 8832 0.784E-02 0.109E-02
DAV: 9 -0.123435860234E+03 -0.43735E-06 -0.14109E-05 7424 0.323E-02
2 F= -.12343586E+03 E0= -.12343586E+03 d E =-.334287E+00 mag= 0.0000
trial-energy change: -0.334287 1 .order -0.340897 -1.276599 0.594804
step: 0.6775(harm= 0.6822) dis= 0.06051 next Energy= -123.531985 (dE=-0.430E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.123562216400E+03 -0.12636E+00 -0.27216E+01 6144 0.158E+01 0.146E+00
DAV: 2 -0.123555174528E+03 0.70419E-02 -0.52755E-01 9216 0.390E+00 0.733E-01
DAV: 3 -0.123536190346E+03 0.18984E-01 -0.53566E-02 9728 0.264E+00 0.282E-01
DAV: 4 -0.123532453283E+03 0.37371E-02 -0.18758E-02 11648 0.158E+00 0.889E-02
DAV: 5 -0.123532341745E+03 0.11154E-03 -0.45662E-03 9344 0.561E-01 0.425E-02
DAV: 6 -0.123532356582E+03 -0.14837E-04 -0.71855E-04 10880 0.174E-01 0.206E-02
DAV: 7 -0.123532354097E+03 0.24848E-05 -0.88097E-05 9216 0.567E-02
3 F= -.12353235E+03 E0= -.12353235E+03 d E =-.430781E+00 mag= -0.0000
curvature: -0.34 expect dE=-0.396E-01 dE for cont linesearch -0.297E-05
trial: gam= 0.09353 g(F)= 0.110E+00 g(S)= 0.568E-02 ort =-0.333E-02 (trialstep = 0.936E+00)
search vector abs. value= 0.127E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.123582617978E+03 -0.50261E-01 -0.25232E+01 6144 0.143E+01 0.112E+00
DAV: 2 -0.123604245067E+03 -0.21627E-01 -0.43271E-01 9216 0.310E+00 0.627E-01
DAV: 3 -0.123597763846E+03 0.64812E-02 -0.19291E-02 8320 0.745E-01 0.275E-01
DAV: 4 -0.123596487062E+03 0.12768E-02 -0.42078E-03 10624 0.405E-01 0.515E-02
DAV: 5 -0.123596500852E+03 -0.13790E-04 -0.68592E-04 6784 0.106E-01 0.307E-02
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 1405421 RUNNING AT g003
= EXIT CODE: 9
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)
This typically refers to a problem with your application.
Please see the FAQ page for debugging suggestions