Using device 4 (rank 4, local rank 4, local size 6) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 6) : Tesla K80
Using device 5 (rank 5, local rank 5, local size 6) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 6) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 6) : Tesla K80
Using device 3 (rank 3, local rank 3, 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 0.283023855755E+04 0.28302E+04 -0.69991E+04 1182 0.190E+03
DAV: 2 0.860201551659E+03 -0.19700E+04 -0.18967E+04 1176 0.618E+02
DAV: 3 0.421067616872E+03 -0.43913E+03 -0.41712E+03 1224 0.245E+02
DAV: 4 0.382993181701E+03 -0.38074E+02 -0.36699E+02 1212 0.799E+01
DAV: 5 0.381027392408E+03 -0.19658E+01 -0.19537E+01 1416 0.170E+01 0.688E+02
DAV: 6 0.342995649996E+03 -0.38032E+02 -0.26905E+02 1632 0.801E+01 0.342E+02
DAV: 7 -0.116686254622E+04 -0.15099E+04 -0.16199E+04 1878 0.236E+02 0.410E+02
DAV: 8 0.141783459616E+03 0.13086E+04 -0.73579E+03 1758 0.349E+02 0.121E+02
DAV: 9 0.342557320415E+03 0.20077E+03 -0.31999E+03 1488 0.175E+02 0.111E+02
DAV: 10 0.348667637644E+03 0.61103E+01 -0.54355E+02 1272 0.847E+01 0.674E+01
DAV: 11 0.370262468307E+03 0.21595E+02 -0.78382E+01 1488 0.307E+01 0.471E+01
DAV: 12 0.398252251226E+03 0.27990E+02 -0.29025E+01 1452 0.236E+01 0.402E+01
DAV: 13 0.404536438096E+03 0.62842E+01 -0.66644E+00 1344 0.857E+00 0.318E+01
DAV: 14 0.399799636453E+03 -0.47368E+01 -0.21018E+01 1356 0.747E+00 0.351E+01
DAV: 15 0.403279737178E+03 0.34801E+01 -0.23667E+00 1392 0.793E+00 0.363E+01
DAV: 16 0.413769055792E+03 0.10489E+02 -0.44896E+00 1476 0.112E+01 0.327E+01
DAV: 17 0.419354310516E+03 0.55853E+01 -0.19618E+00 1464 0.608E+00 0.272E+01
DAV: 18 0.423144498971E+03 0.37902E+01 -0.20147E+00 1380 0.425E+00 0.216E+01
CUDA Error in cuda_main.cu, line 229: uncorrectable ECC error encountered
cudaDeviceSynchronize failed in RACC0MU_GPU!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43356"
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 00007F15B50E9C70 Unknown Unknown Unknown
vasp_gpu 0000000005413E42 Unknown Unknown Unknown
vasp_gpu 00000000006DF7E4 Unknown Unknown Unknown
vasp_gpu 0000000000727A17 Unknown Unknown Unknown
vasp_gpu 0000000000EFF36D 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 00007F15A560F725 __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 00007FA7B35E9C70 Unknown Unknown Unknown
libmpi.so.12 00007FA7A43EF358 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FA7A458E745 Unknown Unknown Unknown
libmpi.so.12 00007FA7A458A2F2 Unknown Unknown Unknown
libmpi.so.12 00007FA7A43A1033 Unknown Unknown Unknown
libmpi.so.12 00007FA7A43A30BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FA7A501F42E 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 00007FA7A3B0F725 __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 00007FEF3112AC70 Unknown Unknown Unknown
libmpi.so.12 00007FEF21F2FFF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FEF220CF745 Unknown Unknown Unknown
libmpi.so.12 00007FEF220CB2F2 Unknown Unknown Unknown
libmpi.so.12 00007FEF21EE2033 Unknown Unknown Unknown
libmpi.so.12 00007FEF21EE40BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FEF22B6042E 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 00007FEF21650725 __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 00007F2132E07C70 Unknown Unknown Unknown
libmpi.so.12 00007F2123C0D0C2 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F2123DAC745 Unknown Unknown Unknown
libmpi.so.12 00007F2123DA82F2 Unknown Unknown Unknown
libmpi.so.12 00007F2123BBF033 Unknown Unknown Unknown
libmpi.so.12 00007F2123BC10BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F212483D42E 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 00007F212332D725 __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 00007F3CBF961C70 Unknown Unknown Unknown
libmpi.so.12 00007F3CB0767126 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F3CB0906745 Unknown Unknown Unknown
libmpi.so.12 00007F3CB09022F2 Unknown Unknown Unknown
libmpi.so.12 00007F3CB0719033 Unknown Unknown Unknown
libmpi.so.12 00007F3CB071B0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F3CB139742E 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 00007F3CAFE87725 __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 00007FABCA32EC70 Unknown Unknown Unknown
libmpi.so.12 00007FABBB133CF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FABBB2D3745 Unknown Unknown Unknown
libmpi.so.12 00007FABBB2CF2F2 Unknown Unknown Unknown
libmpi.so.12 00007FABBB0E6033 Unknown Unknown Unknown
libmpi.so.12 00007FABBB0E80BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FABBBD6442E 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 00007FABBA854725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************