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
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| |
| 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.). |
| |
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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 0.104256648790E+04 0.10426E+04 -0.80688E+04 6208 0.202E+03
DAV: 2 -0.803657568215E+02 -0.11229E+04 -0.10984E+04 7744 0.377E+02
DAV: 3 -0.141040433059E+03 -0.60675E+02 -0.60574E+02 6656 0.845E+01
DAV: 4 -0.141988737414E+03 -0.94830E+00 -0.94750E+00 10240 0.102E+01
DAV: 5 -0.141994006595E+03 -0.52692E-02 -0.52692E-02 6720 0.541E-01 0.266E+01
DAV: 6 -0.123205159636E+03 0.18789E+02 -0.75484E+01 9984 0.539E+01 0.952E+00
DAV: 7 -0.122951336403E+03 0.25382E+00 -0.34052E+00 8320 0.810E+00 0.580E+00
DAV: 8 -0.122756643036E+03 0.19469E+00 -0.79251E-01 10624 0.593E+00 0.959E-01
DAV: 9 -0.122754867699E+03 0.17753E-02 -0.12223E-01 7232 0.175E+00 0.399E-01
DAV: 10 -0.122756072447E+03 -0.12047E-02 -0.19207E-02 9024 0.621E-01 0.229E-01
DAV: 11 -0.122756791437E+03 -0.71899E-03 -0.24147E-03 9024 0.250E-01 0.102E-01
DAV: 12 -0.122757070745E+03 -0.27931E-03 -0.68001E-04 9088 0.185E-01 0.372E-02
DAV: 13 -0.122757088810E+03 -0.18065E-04 -0.17443E-04 9472 0.755E-02 0.152E-02
DAV: 14 -0.122757093186E+03 -0.43759E-05 -0.30249E-05 9216 0.324E-02
1 F= -.12275709E+03 E0= -.12275709E+03 d E =-.122757E+03 mag= -0.0001
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.103E+01 g(S)= 0.167E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.120E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.123995463605E+03 -0.12384E+01 -0.24900E+02 6144 0.611E+01 0.742E+00
DAV: 2 -0.123405447807E+03 0.59002E+00 -0.78279E+00 9216 0.134E+01 0.332E+00
DAV: 3 -0.123079452571E+03 0.32600E+00 -0.79224E-01 10624 0.753E+00 0.992E-01
DAV: 4 -0.123035742784E+03 0.43710E-01 -0.14075E-01 9984 0.341E+00 0.455E-01
DAV: 5 -0.123030211857E+03 0.55309E-02 -0.32504E-02 10368 0.188E+00 0.224E-01
DAV: 6 -0.123029575765E+03 0.63609E-03 -0.82953E-03 10624 0.109E+00 0.663E-02
DAV: 7 -0.123029660798E+03 -0.85034E-04 -0.19600E-03 7552 0.185E-01 0.337E-02
DAV: 8 -0.123029654707E+03 0.60917E-05 -0.11766E-04 9088 0.526E-02 0.152E-02
DAV: 9 -0.123029653579E+03 0.11278E-05 -0.24458E-05 7168 0.631E-02
2 F= -.12302965E+03 E0= -.12302965E+03 d E =-.272560E+00 mag= 0.0000
trial-energy change: -0.272560 1 .order -0.291853 -1.196150 0.612444
step: 0.6467(harm= 0.6614) dis= 0.05998 next Energy= -123.138678 (dE=-0.382E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.123279100000E+03 -0.24945E+00 -0.28169E+01 6144 0.177E+01 0.264E+00
DAV: 2 -0.123184269829E+03 0.94830E-01 -0.79247E-01 9216 0.507E+00 0.120E+00
DAV: 3 -0.123145296246E+03 0.38974E-01 -0.10912E-01 10624 0.330E+00 0.382E-01
DAV: 4 -0.123139532320E+03 0.57639E-02 -0.21388E-02 10880 0.143E+00 0.160E-01
DAV: 5 -0.123138893928E+03 0.63839E-03 -0.51043E-03 10112 0.682E-01 0.705E-02
DAV: 6 -0.123138899594E+03 -0.56662E-05 -0.11626E-03 10624 0.269E-01 0.236E-02
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 888041 RUNNING AT g004
= 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