Using device 1 (rank 1, local rank 1, 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 5 (rank 5, local rank 5, local size 6) : Tesla K80
Using device 4 (rank 4, local rank 4, 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 0.265480733205E+04 0.26548E+04 -0.71519E+04 1200 0.187E+03
DAV: 2 0.617130235268E+03 -0.20377E+04 -0.19596E+04 1152 0.626E+02
DAV: 3 0.135914523752E+03 -0.48122E+03 -0.46054E+03 1182 0.259E+02
DAV: 4 0.886434592507E+02 -0.47271E+02 -0.45809E+02 1248 0.896E+01
DAV: 5 0.866340710139E+02 -0.20094E+01 -0.20005E+01 1344 0.182E+01 0.214E+02
DAV: 6 0.820453898956E+02 -0.45887E+01 -0.25055E+02 1788 0.137E+02 0.914E+01
DAV: 7 -0.101403115828E+03 -0.18345E+03 -0.21056E+03 1776 0.116E+02 0.139E+02
DAV: 8 0.783331240450E+02 0.17974E+03 -0.13337E+03 1608 0.105E+02 0.589E+01
DAV: 9 0.123929786656E+03 0.45597E+02 -0.26857E+02 1380 0.711E+01 0.584E+01
DAV: 10 0.135080989215E+03 0.11151E+02 -0.15181E+02 1536 0.364E+01 0.321E+01
DAV: 11 0.161115221621E+03 0.26034E+02 -0.38793E+01 1428 0.353E+01 0.462E+01
DAV: 12 0.161306318711E+03 0.19110E+00 -0.15080E+01 1236 0.156E+01 0.198E+01
DAV: 13 0.162542051163E+03 0.12357E+01 -0.28348E+00 1284 0.527E+00 0.332E+01
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43506"
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 00007FA8E1A3BC70 Unknown Unknown Unknown
vasp_gpu 000000000540E2F7 Unknown Unknown Unknown
vasp_gpu 00000000006DF1D5 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 00007FA8D1F61725 __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 00007F68C865BC70 Unknown Unknown Unknown
libmpi.so.12 00007F68B9461002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F68B9600745 Unknown Unknown Unknown
libmpi.so.12 00007F68B95FC2F2 Unknown Unknown Unknown
libmpi.so.12 00007F68B9413033 Unknown Unknown Unknown
libmpi.so.12 00007F68B94150BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F68BA09142E 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 00007F68B8B81725 __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 00007F7CEAAA3C70 Unknown Unknown Unknown
libmpi.so.12 00007F7CDB8A8CEE PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F7CDBA48745 Unknown Unknown Unknown
libmpi.so.12 00007F7CDBA442F2 Unknown Unknown Unknown
libmpi.so.12 00007F7CDB85B033 Unknown Unknown Unknown
libmpi.so.12 00007F7CDB85D0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F7CDC4D942E 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 00007F7CDAFC9725 __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 00007F7C89783C70 Unknown Unknown Unknown
libmpi.so.12 00007F7C7A588CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F7C7A728745 Unknown Unknown Unknown
libmpi.so.12 00007F7C7A7242F2 Unknown Unknown Unknown
libmpi.so.12 00007F7C7A53B033 Unknown Unknown Unknown
libmpi.so.12 00007F7C7A53D0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F7C7B1B942E 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 00007F7C79CA9725 __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 00007F4556F80C70 Unknown Unknown Unknown
libmpi.so.12 00007F4547D85FF4 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F4547F25745 Unknown Unknown Unknown
libmpi.so.12 00007F4547F212F2 Unknown Unknown Unknown
libmpi.so.12 00007F4547D38033 Unknown Unknown Unknown
libmpi.so.12 00007F4547D3A0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F45489B642E 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 00007F45474A6725 __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 00007F66838CEC70 Unknown Unknown Unknown
libmpi.so.12 00007F66746D3CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F6674873745 Unknown Unknown Unknown
libmpi.so.12 00007F667486F2F2 Unknown Unknown Unknown
libmpi.so.12 00007F6674686033 Unknown Unknown Unknown
libmpi.so.12 00007F66746880BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F667530442E 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 00007F6673DF4725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************