I was running phonon calculations on GPU with hybrid functional, when this error appeared after first step:
Code: Select all
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running 6 mpi-ranks, on 1 nodes
distrk: each k-point on 3 cores, 2 groups
distr: one band on 1 cores, 3 groups
OpenACC runtime initialized ... 6 GPUs detected
vasp.6.4.3 19Mar24 (build May 13 2024 20:23:18) complex
POSCAR found type information on POSCAR CsGeBr
POSCAR found : 3 types and 5 ions
scaLAPACK will be used selectively (only on CPU)
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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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LDA part: xc-table for (Slater+PW92), standard interpolation
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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 !!! |
| |
| The requested file could not be found or opened for reading |
| k-point information. Automatic k-point generation is used as a |
| fallback, which may lead to unwanted results. |
| |
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found WAVECAR, reading the header
number of bands has changed, file: 28 present: 27
trying to continue reading WAVECAR, but it might fail
number of k-points has changed, file: 10 present: 20
trying to continue reading WAVECAR, but it might fail
WAVECAR: different cutoff or change in lattice found
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
[tra011:3061229] 5 more processes have sent help message help-mpi-btl-base.txt / btl:no-nics
[tra011:3061229] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
reading WAVECAR
the WAVECAR file was read successfully
WARNING: dimensions on CHGCAR file are different
entering main loop
N E dE d eps ncg rms ort
DAV: 1 -0.349869116478E+04 -0.34987E+04 -0.12385E+02 540 0.605E+01
DAV: 2 -0.350002263637E+04 -0.13315E+01 -0.13304E+01 540 0.205E+01
DAV: 3 -0.350016885813E+04 -0.14622E+00 -0.14613E+00 540 0.645E+00
DAV: 4 -0.350019612166E+04 -0.27264E-01 -0.27252E-01 540 0.247E+00
DAV: 5 -0.350020228109E+04 -0.61594E-02 -0.61572E-02 540 0.111E+00
DAV: 6 -0.350020381351E+04 -0.15324E-02 -0.15320E-02 540 0.522E-01
DAV: 7 -0.350020421819E+04 -0.40468E-03 -0.40458E-03 540 0.256E-01
DAV: 8 -0.350020432980E+04 -0.11161E-03 -0.11159E-03 540 0.130E-01
DAV: 9 -0.350020436164E+04 -0.31838E-04 -0.31830E-04 540 0.667E-02
DAV: 10 -0.350020437098E+04 -0.93388E-05 -0.93388E-05 540 0.354E-02
DAV: 11 -0.350020437379E+04 -0.28097E-05 -0.28086E-05 540 0.187E-02
DAV: 12 -0.350020437465E+04 -0.86426E-06 -0.86454E-06 540 0.102E-02
DAV: 13 -0.350020437492E+04 -0.27245E-06 -0.27224E-06 540 0.556E-03
DAV: 14 -0.350020437501E+04 -0.86348E-07 -0.86445E-07 540 0.317E-03
DAV: 15 -0.350020437504E+04 -0.27110E-07 -0.27057E-07 540 0.182E-03
DAV: 16 -0.193978720981E+02 0.34808E+04 -0.12621E+01 540 0.292E+01
gam= 0.000 g(H,U,f)= 0.543E+01 0.701E+00 0.497E-41 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 17 -0.174905681945E+02 0.19073E+01 -0.18396E+01 540 0.613E+01 0.000E+00
gam= 0.442 g(H,U,f)= 0.487E+00 0.252E+00 0.179E-12 ort(H,U,f) = 0.134E+01 0.432E+00-0.617E-13
DMP: 18 -0.186786051067E+02 -0.11880E+01 -0.45624E+00 540 0.739E+00 0.177E+01
gam= 0.442 g(H,U,f)= 0.521E+00 0.450E-01 0.899E-27 ort(H,U,f) =-0.858E+00 0.189E+00 0.530E-27
DMP: 19 -0.188065714793E+02 -0.12797E+00 -0.81052E-01 540 0.566E+00-0.669E+00
gam= 0.442 g(H,U,f)= 0.444E+00 0.962E-02 0.119E-25 ort(H,U,f) =-0.251E-01 0.594E-01 0.306E-25
DMP: 20 -0.188522281134E+02 -0.45657E-01 -0.14074E+00 540 0.454E+00 0.343E-01
gam= 0.442 g(H,U,f)= 0.103E+00 0.788E-02 0.150E-46 ort(H,U,f) = 0.132E+00 0.327E-01-0.221E-45
DMP: 21 -0.189473877130E+02 -0.95160E-01 -0.55176E-01 540 0.111E+00 0.165E+00
gam= 0.442 g(H,U,f)= 0.394E-01 0.941E-02 0.727E-51 ort(H,U,f) =-0.692E-02 0.244E-01-0.769E-51
DMP: 22 -0.189776336004E+02 -0.30246E-01 -0.16955E-01 540 0.488E-01 0.175E-01
gam= 0.442 g(H,U,f)= 0.274E-01 0.721E-02 0.845E-41 ort(H,U,f) =-0.537E-02 0.177E-01 0.448E-41
DMP: 23 -0.189879653733E+02 -0.10332E-01 -0.12029E-01 540 0.346E-01 0.124E-01
gam= 0.442 g(H,U,f)= 0.850E-02 0.315E-02 0.193E-26 ort(H,U,f) = 0.282E-02 0.100E-01 0.330E-26
DMP: 24 -0.189958781096E+02 -0.79127E-02 -0.51934E-02 540 0.117E-01 0.128E-01
gam= 0.442 g(H,U,f)= 0.363E-02 0.864E-03 0.169E-15 ort(H,U,f) =-0.153E-02 0.395E-02 0.447E-15
DMP: 25 -0.189988296246E+02 -0.29515E-02 -0.16699E-02 540 0.450E-02 0.242E-02
gam= 0.442 g(H,U,f)= 0.233E-02 0.197E-03 0.116-122 ort(H,U,f) =-0.174E-03 0.121E-02 0.311-122
DMP: 26 -0.189998282460E+02 -0.99862E-03 -0.89687E-03 540 0.253E-02 0.104E-02
gam= 0.442 g(H,U,f)= 0.835E-03 0.634E-04 0.224-102 ort(H,U,f) = 0.461E-03 0.390E-03 0.518-102
DMP: 27 -0.190004161516E+02 -0.58791E-03 -0.38229E-03 540 0.899E-03 0.851E-03
gam= 0.442 g(H,U,f)= 0.350E-03 0.327E-04 0.568E-86 ort(H,U,f) = 0.665E-04 0.162E-03 0.126E-85
DMP: 28 -0.190006475358E+02 -0.23138E-03 -0.14520E-03 540 0.383E-03 0.229E-03
gam= 0.442 g(H,U,f)= 0.180E-03 0.173E-04 0.195E-72 ort(H,U,f) = 0.285E-04 0.735E-04 0.468E-72
DMP: 29 -0.190007350998E+02 -0.87564E-04 -0.72648E-04 540 0.197E-03 0.102E-03
gam= 0.442 g(H,U,f)= 0.677E-04 0.712E-05 0.164E-61 ort(H,U,f) = 0.158E-04 0.294E-04 0.450E-61
DMP: 30 -0.190007754035E+02 -0.40304E-04 -0.28436E-04 540 0.749E-04 0.451E-04
gam= 0.442 g(H,U,f)= 0.326E-04 0.289E-05 0.534E-53 ort(H,U,f) =-0.640E-06 0.961E-05 0.164E-52
DMP: 31 -0.190007893927E+02 -0.13989E-04 -0.11848E-04 540 0.355E-04 0.897E-05
gam= 0.442 g(H,U,f)= 0.154E-04 0.174E-05 0.167E-46 ort(H,U,f) = 0.429E-05 0.360E-05 0.551E-46
DMP: 32 -0.190007968830E+02 -0.74903E-05 -0.61901E-05 540 0.172E-04 0.789E-05
gam= 0.442 g(H,U,f)= 0.562E-05 0.110E-05 0.156E-41 ort(H,U,f) = 0.303E-05 0.223E-05 0.530E-41
DMP: 33 -0.190008018196E+02 -0.49366E-05 -0.27126E-05 540 0.672E-05 0.526E-05
gam= 0.442 g(H,U,f)= 0.269E-05 0.582E-06 0.114E-37 ort(H,U,f) = 0.737E-06 0.150E-05 0.392E-37
DMP: 34 -0.190008039976E+02 -0.21780E-05 -0.12766E-05 540 0.327E-05 0.223E-05
gam= 0.442 g(H,U,f)= 0.151E-05 0.277E-06 0.127E-34 ort(H,U,f) = 0.688E-06 0.865E-06 0.445E-34
DMP: 35 -0.190008047470E+02 -0.74938E-06 -0.74085E-06 540 0.178E-05 0.155E-05
gam= 0.442 g(H,U,f)= 0.617E-06 0.129E-06 0.337E-32 ort(H,U,f) = 0.549E-06 0.451E-06 0.123E-31
DMP: 36 -0.190008049573E+02 -0.21028E-06 -0.35648E-06 540 0.746E-06 0.100E-05
gam= 0.442 g(H,U,f)= 0.279E-06 0.611E-07 0.301E-30 ort(H,U,f) = 0.203E-06 0.225E-06 0.116E-29
DMP: 37 -0.190008049878E+02 -0.30526E-07 -0.15885E-06 540 0.340E-06 0.429E-06
gam= 0.442 g(H,U,f)= 0.165E-06 0.288E-07 0.122E-28 ort(H,U,f) = 0.142E-06 0.110E-06 0.488E-28
DMP: 38 -0.190008050643E+02 -0.76510E-07 -0.91373E-07 540 0.193E-06 0.252E-06
final diagonalization
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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 !!! |
| |
| One or more components of EFIELD_PEAD are too large for comfort. In |
| all probability, you are too near to the onset of Zener tunneling. |
| |
| e |E dot A_1| = 0.02779 > 1/10, E_g/N_1 = 0.01822 |
| e |E dot A_2| = 0.00000 > 1/10, E_g/N_2 = 0.01822 |
| e |E dot A_3| = 0.00000 > 1/10, E_g/N_3 = 0.01822 |
| |
| Possible SOLUTIONS: |
| ) Choose a smaller electric field. |
| ) Use a less dense grid of k-points. |
| |
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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 !!! |
| |
| The requested file could not be found or opened for reading |
| k-point information. Automatic k-point generation is used as a |
| fallback, which may lead to unwanted results. |
| |
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N E dE d eps ncg rms ort
gam= 0.000 g(H,U,f)= 0.221E-06 0.276E-07 0.643E-31 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 1 -0.190008050969E+02 -0.10913E-06 -0.74493E-07 1080 0.248E-06 0.000E+00
gam= 0.442 g(H,U,f)= 0.113E-06 0.131E-07 0.502E-22 ort(H,U,f) = 0.154E-06 0.187E-07 0.519E-22
DMP: 2 -0.190008043419E+02 0.75502E-06 -0.60557E-07 1080 0.126E-06 0.172E-06
gam= 0.442 g(H,U,f)= 0.649E-07 0.408E-08 0.230E-21 ort(H,U,f) = 0.125E-06 0.112E-07 0.218E-21
DMP: 3 -0.190008045174E+02 -0.17551E-06 -0.38720E-07 1080 0.689E-07 0.136E-06
gam= 0.442 g(H,U,f)= 0.349E-07 0.994E-09 0.307E-20 ort(H,U,f) = 0.887E-07 0.365E-08 0.281E-20
DMP: 4 -0.190008046617E+02 -0.14429E-06 -0.22996E-07 1080 0.359E-07 0.923E-07
gam= 0.442 g(H,U,f)= 0.171E-07 0.248E-09 0.545E-19 ort(H,U,f) = 0.529E-07 0.608E-09 0.710E-19
DMP: 5 -0.190008047633E+02 -0.10163E-06 -0.12299E-07 1080 0.173E-07 0.535E-07
gam= 0.442 g(H,U,f)= 0.923E-08 0.150E-09-0.161E-33 ort(H,U,f) = 0.300E-07-0.402E-10-0.356E-33
DMP: 6 -0.190008048326E+02 -0.69234E-07 -0.67828E-08 1080 0.938E-08 0.300E-07
gam= 0.442 g(H,U,f)= 0.492E-08 0.124E-09 0.895-133 ort(H,U,f) = 0.171E-07 0.917E-11 0.371-132
DMP: 7 -0.190008048812E+02 -0.48655E-07 -0.37825E-08 1080 0.504E-08 0.171E-07
gam= 0.442 g(H,U,f)= 0.280E-08 0.771E-10 0.204-126 ort(H,U,f) = 0.973E-08 0.762E-10 0.157-125
DMP: 8 -0.190008049161E+02 -0.34888E-07 -0.21613E-08 1080 0.288E-08 0.980E-08
final diagonalization
p_tot=( -0.778E+02 -0.778E+02 -0.778E+02 )
N E dE d eps ncg rms ort
p_tot=( -0.778E+02 -0.778E+02 -0.778E+02 )
dp_tot=( 0.000E+00 0.000E+00 0.000E+00 ) diag[e(oo)]=( 1.00000 --- --- )
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| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: ./fft3dbatched.F at line: 769 |
| |
| FFTBAS_MU: no cuFFT plan found for ACC_ASYNC_Q= 1 and batch size N= |
| 22 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
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What is this? I used NVHPC-24.1 sdk set.
Thank you.