Using device 2 (rank 2, local rank 2, 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 4 (rank 4, local rank 4, local size 6) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 6) : Tesla K80
Using device 0 (rank 0, local rank 0, 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 0.240872500790E+04 0.24087E+04 -0.70864E+04 1212 0.190E+03
DAV: 2 0.464722166680E+03 -0.19440E+04 -0.18785E+04 1140 0.616E+02
DAV: 3 0.374831045873E+02 -0.42724E+03 -0.40984E+03 1176 0.246E+02
DAV: 4 -0.160150694803E+01 -0.39085E+02 -0.37092E+02 1200 0.837E+01
DAV: 5 -0.356237718012E+01 -0.19609E+01 -0.19482E+01 1464 0.178E+01 0.569E+01
DAV: 6 0.572947787651E+01 0.92919E+01 -0.12038E+02 1668 0.852E+01 0.504E+01
DAV: 7 0.933297569969E+00 -0.47962E+01 -0.15285E+02 1428 0.374E+01 0.451E+01
DAV: 8 0.245355600473E+00 -0.68794E+00 -0.15838E+02 1362 0.353E+01 0.396E+01
DAV: 9 0.146009841118E+02 0.14356E+02 -0.50781E+01 1296 0.285E+01 0.330E+01
DAV: 10 0.205217438592E+02 0.59208E+01 -0.88383E+01 1572 0.257E+01 0.248E+01
DAV: 11 0.184548535622E+02 -0.20669E+01 -0.52253E+01 1488 0.211E+01 0.301E+01
DAV: 12 0.255642458503E+02 0.71094E+01 -0.43098E+01 1230 0.122E+01 0.169E+01
DAV: 13 0.255999130804E+02 0.35667E-01 -0.11402E+01 1350 0.881E+00 0.233E+01
DAV: 14 0.274170886896E+02 0.18172E+01 -0.13458E+01 1398 0.485E+00 0.890E+00
DAV: 15 0.277251872441E+02 0.30810E+00 -0.39512E-01 1368 0.283E+00 0.632E+00
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43466"
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 00007F6FC01A2C70 Unknown Unknown Unknown
vasp_gpu 000000000540E2F7 Unknown Unknown Unknown
vasp_gpu 0000000000EFD304 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 00007F6FB06C8725 __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 00007F54DE78DC70 Unknown Unknown Unknown
libmpi.so.12 00007F54CF592CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F54CF732745 Unknown Unknown Unknown
libmpi.so.12 00007F54CF72E2F2 Unknown Unknown Unknown
libmpi.so.12 00007F54CF545033 Unknown Unknown Unknown
libmpi.so.12 00007F54CF5470BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F54D01C342E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F07B5C 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 00007F54CECB3725 __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 00007F3738C13C70 Unknown Unknown Unknown
libmpi.so.12 00007F3729A190AD PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F3729BB8745 Unknown Unknown Unknown
libmpi.so.12 00007F3729BB42F2 Unknown Unknown Unknown
libmpi.so.12 00007F37299CB033 Unknown Unknown Unknown
libmpi.so.12 00007F37299CD0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F372A64942E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F07B5C 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 00007F3729139725 __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 00007F097C97EC70 Unknown Unknown Unknown
libmpi.so.12 00007F096D783CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F096D923745 Unknown Unknown Unknown
libmpi.so.12 00007F096D91F2F2 Unknown Unknown Unknown
libmpi.so.12 00007F096D736033 Unknown Unknown Unknown
libmpi.so.12 00007F096D7380BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F096E3B442E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F07B5C 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 00007F096CEA4725 __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 00007F7455DC3C70 Unknown Unknown Unknown
libmpi.so.12 00007F7446BC8FF4 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F7446D68745 Unknown Unknown Unknown
libmpi.so.12 00007F7446D642F2 Unknown Unknown Unknown
libmpi.so.12 00007F7446B7B033 Unknown Unknown Unknown
libmpi.so.12 00007F7446B7D0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F74477F942E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F07B5C 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 00007F74462E9725 __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 00007F61DF9B2C70 Unknown Unknown Unknown
libc-2.22.so 00007F61CFF8DBF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F61D07B82CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F61D0957745 Unknown Unknown Unknown
libmpi.so.12 00007F61D09532F2 Unknown Unknown Unknown
libmpi.so.12 00007F61D076A033 Unknown Unknown Unknown
libmpi.so.12 00007F61D076C0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F61D13E842E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F07B5C 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 00007F61CFED8725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************