Using device 2 (rank 2, local rank 2, local size 6) : Tesla K80
Using device 5 (rank 5, local rank 5, local size 6) : Tesla K80
Using device 1 (rank 1, local rank 1, 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 0.250555649670E+04 0.25056E+04 -0.70127E+04 1164 0.185E+03
DAV: 2 0.531097521919E+03 -0.19745E+04 -0.19039E+04 1164 0.601E+02
DAV: 3 0.103035432964E+03 -0.42806E+03 -0.40965E+03 1164 0.246E+02
DAV: 4 0.633289453717E+02 -0.39706E+02 -0.38076E+02 1164 0.821E+01
DAV: 5 0.613629009260E+02 -0.19660E+01 -0.19467E+01 1332 0.171E+01 0.543E+01
DAV: 6 0.553424265210E+02 -0.60205E+01 -0.28211E+02 1644 0.963E+01 0.571E+01
DAV: 7 0.834390584591E+02 0.28097E+02 -0.17746E+02 1542 0.443E+01 0.416E+01
DAV: 8 0.101639336012E+03 0.18200E+02 -0.14015E+02 1308 0.239E+01 0.242E+01
DAV: 9 0.969621754122E+02 -0.46772E+01 -0.40948E+01 1392 0.222E+01 0.350E+01
DAV: 10 0.103226031356E+03 0.62639E+01 -0.66745E+01 1296 0.156E+01 0.274E+01
DAV: 11 0.110215294061E+03 0.69893E+01 -0.33323E+01 1482 0.132E+01 0.183E+01
DAV: 12 0.112148484903E+03 0.19332E+01 -0.14258E+01 1548 0.966E+00 0.130E+01
DAV: 13 0.112435587697E+03 0.28710E+00 -0.61316E+00 1524 0.657E+00 0.154E+01
DAV: 14 0.113170352216E+03 0.73476E+00 -0.77951E+00 1482 0.588E+00 0.830E+00
DAV: 15 0.113558843706E+03 0.38849E+00 -0.15484E+00 1464 0.439E+00 0.517E+00
DAV: 16 0.113598799761E+03 0.39956E-01 -0.71438E-01 1584 0.334E+00 0.384E+00
DAV: 17 0.113661046837E+03 0.62247E-01 -0.29713E-01 1380 0.189E+00 0.282E+00
DAV: 18 0.113643358433E+03 -0.17688E-01 -0.24001E-01 1476 0.148E+00 0.362E+00
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-task43239"
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 00007FB3F9255C70 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 00007FB3E977B725 __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 00007F27A9227C70 Unknown Unknown Unknown
libmpi.so.12 00007F279A02CCF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F279A1CC745 Unknown Unknown Unknown
libmpi.so.12 00007F279A1C82F2 Unknown Unknown Unknown
libmpi.so.12 00007F2799FDF033 Unknown Unknown Unknown
libmpi.so.12 00007F2799FE10BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F279AC5D42E 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 00007F279974D725 __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 00007FBC8F0C2C70 Unknown Unknown Unknown
libmpi.so.12 00007FBC7FEC7CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FBC80067745 Unknown Unknown Unknown
libmpi.so.12 00007FBC800632F2 Unknown Unknown Unknown
libmpi.so.12 00007FBC7FE7A033 Unknown Unknown Unknown
libmpi.so.12 00007FBC7FE7C0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FBC80AF842E 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 00007FBC7F5E8725 __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 00007FE843F9AC70 Unknown Unknown Unknown
libmpi.so.12 00007FE834D9FCF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FE834F3F745 Unknown Unknown Unknown
libmpi.so.12 00007FE834F3B2F2 Unknown Unknown Unknown
libmpi.so.12 00007FE834D52033 Unknown Unknown Unknown
libmpi.so.12 00007FE834D540BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FE8359D042E 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 00007FE8344C0725 __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 00007F79A3911C70 Unknown Unknown Unknown
libc-2.22.so 00007F7993EECBF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F79947172CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F79948B6745 Unknown Unknown Unknown
libmpi.so.12 00007F79948B22F2 Unknown Unknown Unknown
libmpi.so.12 00007F79946C9033 Unknown Unknown Unknown
libmpi.so.12 00007F79946CB0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F799534742E 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 00007F7993E37725 __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 00007F33ED8B2C70 Unknown Unknown Unknown
libc-2.22.so 00007F33DDE8DBF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F33DE6B82CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F33DE857745 Unknown Unknown Unknown
libmpi.so.12 00007F33DE8532F2 Unknown Unknown Unknown
libmpi.so.12 00007F33DE66A033 Unknown Unknown Unknown
libmpi.so.12 00007F33DE66C0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F33DF2E842E 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 00007F33DDDD8725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************