Using device 3 (rank 3, local rank 3, local size 6) : Tesla K80
Using device 4 (rank 4, local rank 4, local size 6) : Tesla K80
Using device 5 (rank 5, local rank 5, local size 6) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 6) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 6) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 6) : Tesla K80
running on 6 total cores
distrk: each k-point on 6 cores, 1 groups
distr: one band on 1 cores, 6 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SnO H
POSCAR found : 3 types and 22 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
-----------------------------------------------------------------------------
| |
| 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
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
-----------------------------------------------------------------------------
| |
| 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 distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 90 x 24 x 24...
creating 32 CUFFT plans with grid size 90 x 24 x 24...
creating 32 CUFFT plans with grid size 90 x 24 x 24...
creating 32 CUFFT plans with grid size 90 x 24 x 24...
creating 32 CUFFT plans with grid size 90 x 24 x 24...
creating 32 CUFFT plans with grid size 90 x 24 x 24...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.362868623115E+04 0.36287E+04 -0.73608E+04 1422 0.229E+03
DAV: 2 0.147419376747E+04 -0.21545E+04 -0.20314E+04 1152 0.672E+02
DAV: 3 0.952026213042E+03 -0.52217E+03 -0.50443E+03 1056 0.265E+02
DAV: 4 0.834220861371E+03 -0.11781E+03 -0.11025E+03 1218 0.120E+02
DAV: 5 0.795195603509E+03 -0.39025E+02 -0.36668E+02 1236 0.654E+01 0.497E+02
DAV: 6 0.802466528553E+03 0.72709E+01 -0.19240E+02 1212 0.652E+01 0.323E+02
DAV: 7 0.705272149966E+03 -0.97194E+02 -0.34322E+02 1320 0.925E+01 0.546E+01
DAV: 8 0.782972055697E+03 0.77700E+02 -0.22396E+02 1158 0.770E+01 0.423E+01
DAV: 9 0.786888270377E+03 0.39162E+01 -0.10789E+02 1248 0.411E+01 0.175E+01
DAV: 10 0.787579926737E+03 0.69166E+00 -0.39801E+01 1248 0.261E+01 0.175E+01
DAV: 11 0.788089400721E+03 0.50947E+00 -0.13440E+01 1224 0.142E+01 0.123E+01
DAV: 12 0.787814031430E+03 -0.27537E+00 -0.65555E+00 1176 0.844E+00 0.909E+00
DAV: 13 0.787635687570E+03 -0.17834E+00 -0.38711E+00 1212 0.673E+00 0.932E+00
DAV: 14 0.787371333907E+03 -0.26435E+00 -0.29968E+00 1092 0.506E+00 0.778E+00
DAV: 15 0.786968151546E+03 -0.40318E+00 -0.43161E+00 1176 0.557E+00 0.123E+01
DAV: 16 0.786981658662E+03 0.13507E-01 -0.60466E+00 1320 0.575E+00 0.740E+00
DAV: 17 0.787166372634E+03 0.18471E+00 -0.25471E+00 1248 0.508E+00 0.421E+00
DAV: 18 0.787136983273E+03 -0.29389E-01 -0.11420E+00 1092 0.311E+00 0.187E+00
DAV: 19 0.787084754389E+03 -0.52229E-01 -0.61830E-01 1224 0.222E+00 0.160E+00
DAV: 20 0.787057655530E+03 -0.27099E-01 -0.42752E-01 1212 0.173E+00 0.109E+00
DAV: 21 0.787023779037E+03 -0.33876E-01 -0.31180E-01 1224 0.143E+00 0.163E+00
DAV: 22 0.786991523543E+03 -0.32255E-01 -0.30870E-01 1296 0.141E+00 0.154E+00
DAV: 23 0.786985467578E+03 -0.60560E-02 -0.19961E-01 1296 0.112E+00 0.843E-01
DAV: 24 0.786970419297E+03 -0.15048E-01 -0.14350E-01 1200 0.843E-01 0.780E-01
DAV: 25 0.786958941864E+03 -0.11477E-01 -0.10743E-01 1080 0.719E-01 0.688E-01
DAV: 26 0.786952756258E+03 -0.61856E-02 -0.88950E-02 1224 0.662E-01 0.366E-01
DAV: 27 0.786945608656E+03 -0.71476E-02 -0.66927E-02 1176 0.563E-01 0.267E-01
DAV: 28 0.786940246650E+03 -0.53620E-02 -0.52828E-02 1092 0.459E-01 0.243E-01
DAV: 29 0.786936070280E+03 -0.41764E-02 -0.42317E-02 792 0.412E-01 0.111E-01
DAV: 30 0.786932692040E+03 -0.33782E-02 -0.33465E-02 864 0.354E-01 0.122E-01
DAV: 31 0.786930029029E+03 -0.26630E-02 -0.26447E-02 816 0.314E-01 0.631E-02
DAV: 32 0.786927918682E+03 -0.21103E-02 -0.21042E-02 744 0.275E-01 0.153E-01
DAV: 33 0.786926227009E+03 -0.16917E-02 -0.16767E-02 732 0.239E-01 0.209E-01
DAV: 34 0.786924861110E+03 -0.13659E-02 -0.13504E-02 732 0.218E-01 0.327E-01
DAV: 35 0.786923785995E+03 -0.10751E-02 -0.10710E-02 732 0.187E-01 0.334E-01
DAV: 36 0.786922941074E+03 -0.84492E-03 -0.85313E-03 732 0.163E-01 0.364E-01
CUDA Error in hamil.cu, line 204: uncorrectable ECC error encountered
Failed to copy from device to host!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43841"
export PATH="/home/user/MD/Linux-x86_64/IntelMPI5/bin:$PATH"
export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/MD/Linux-x86_64/IntelMPI5/lib:/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64"
"/home/user/MD/Linux-x86_64/IntelMPI5/bin/mpirun" -r ssh -np 6 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu"
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
vasp_gpu 0000000005445AD4 Unknown Unknown Unknown
libpthread-2.22.s 00007FDBB5EB2C70 Unknown Unknown Unknown
vasp_gpu 0000000005402F41 Unknown Unknown Unknown
vasp_gpu 000000000072723F Unknown Unknown Unknown
vasp_gpu 0000000000EFEBA9 Unknown Unknown Unknown
vasp_gpu 0000000000F844A5 Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007FDBA63D8725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
forrtl: error (69): process interrupted (SIGINT)
Image PC Routine Line Source
vasp_gpu 0000000005445D70 Unknown Unknown Unknown
libpthread-2.22.s 00007FDCDFDC2C70 Unknown Unknown Unknown
libmpi.so.12 00007FDCD0BC8002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FDCD0D67745 Unknown Unknown Unknown
libmpi.so.12 00007FDCD0D632F2 Unknown Unknown Unknown
libmpi.so.12 00007FDCD0B7A033 Unknown Unknown Unknown
libmpi.so.12 00007FDCD0B7C0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FDCD17F842E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C Unknown Unknown Unknown
vasp_gpu 0000000000F844A5 Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007FDCD02E8725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
forrtl: error (69): process interrupted (SIGINT)
Image PC Routine Line Source
vasp_gpu 0000000005445D70 Unknown Unknown Unknown
libpthread-2.22.s 00007F0B6B8F4C70 Unknown Unknown Unknown
libmpi.so.12 00007F0B5C6FA101 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F0B5C899745 Unknown Unknown Unknown
libmpi.so.12 00007F0B5C8952F2 Unknown Unknown Unknown
libmpi.so.12 00007F0B5C6AC033 Unknown Unknown Unknown
libmpi.so.12 00007F0B5C6AE0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F0B5D32A42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C Unknown Unknown Unknown
vasp_gpu 0000000000F844A5 Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007F0B5BE1A725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
forrtl: error (69): process interrupted (SIGINT)
Image PC Routine Line Source
vasp_gpu 0000000005445D70 Unknown Unknown Unknown
libpthread-2.22.s 00007FA2970A0C70 Unknown Unknown Unknown
libmpi.so.12 00007FA287EA5CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FA288045745 Unknown Unknown Unknown
libmpi.so.12 00007FA2880412F2 Unknown Unknown Unknown
libmpi.so.12 00007FA287E58033 Unknown Unknown Unknown
libmpi.so.12 00007FA287E5A0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FA288AD642E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C Unknown Unknown Unknown
vasp_gpu 0000000000F844A5 Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007FA2875C6725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
forrtl: error (69): process interrupted (SIGINT)
Image PC Routine Line Source
vasp_gpu 0000000005445D70 Unknown Unknown Unknown
libpthread-2.22.s 00007F202765AC70 Unknown Unknown Unknown
libmpi.so.12 00007F2018460002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F20185FF745 Unknown Unknown Unknown
libmpi.so.12 00007F20185FB2F2 Unknown Unknown Unknown
libmpi.so.12 00007F2018412033 Unknown Unknown Unknown
libmpi.so.12 00007F20184140BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F201909042E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C Unknown Unknown Unknown
vasp_gpu 0000000000F844A5 Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007F2017B80725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
forrtl: error (69): process interrupted (SIGINT)
Image PC Routine Line Source
vasp_gpu 0000000005445D70 Unknown Unknown Unknown
libpthread-2.22.s 00007F360D4DFC70 Unknown Unknown Unknown
libc-2.22.so 00007F35FDABABF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F35FE2E52CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F35FE484745 Unknown Unknown Unknown
libmpi.so.12 00007F35FE4802F2 Unknown Unknown Unknown
libmpi.so.12 00007F35FE297033 Unknown Unknown Unknown
libmpi.so.12 00007F35FE2990BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F35FEF1542E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C Unknown Unknown Unknown
vasp_gpu 0000000000F844A5 Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007F35FDA05725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************