Using device 1 (rank 1, local rank 1, local size 6) : Tesla K80
Using device 3 (rank 3, local rank 3, 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 2 (rank 2, local rank 2, 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 0.256669581292E+04 0.25667E+04 -0.75035E+04 1362 0.201E+03
DAV: 2 0.599848283867E+03 -0.19668E+04 -0.18817E+04 1164 0.678E+02
DAV: 3 0.178957549152E+03 -0.42089E+03 -0.40145E+03 1176 0.247E+02
DAV: 4 0.139514639020E+03 -0.39443E+02 -0.37881E+02 1188 0.846E+01
DAV: 5 0.137445148167E+03 -0.20695E+01 -0.20607E+01 1236 0.188E+01 0.346E+02
DAV: 6 0.163920026750E+03 0.26475E+02 -0.25922E+02 1680 0.104E+02 0.202E+02
DAV: 7 -0.338572853549E+03 -0.50249E+03 -0.31229E+03 1752 0.146E+02 0.165E+02
DAV: 8 0.996371426995E+02 0.43821E+03 -0.28568E+03 1662 0.146E+02 0.112E+02
DAV: 9 0.151049518966E+03 0.51412E+02 -0.87723E+02 1404 0.107E+02 0.649E+01
DAV: 10 0.161774457731E+03 0.10725E+02 -0.34180E+02 1584 0.599E+01 0.600E+01
DAV: 11 0.154087325187E+03 -0.76871E+01 -0.11398E+02 1560 0.480E+01 0.804E+01
DAV: 12 0.189816791635E+03 0.35729E+02 -0.74483E+01 1296 0.235E+01 0.274E+01
DAV: 13 0.191481833755E+03 0.16650E+01 -0.23298E+01 1530 0.199E+01 0.320E+01
DAV: 14 0.193907309699E+03 0.24255E+01 -0.32369E+01 1416 0.101E+01 0.250E+01
DAV: 15 0.194296832627E+03 0.38952E+00 -0.12052E+01 1440 0.901E+00 0.239E+01
DAV: 16 0.191881970424E+03 -0.24149E+01 -0.28244E+01 1500 0.108E+01 0.238E+01
DAV: 17 0.194134228590E+03 0.22523E+01 -0.29599E+00 1290 0.583E+00 0.203E+01
DAV: 18 0.193786119337E+03 -0.34811E+00 -0.28280E+00 1416 0.311E+00 0.236E+01
DAV: 19 0.195181313049E+03 0.13952E+01 -0.13626E+00 1602 0.323E+00 0.181E+01
DAV: 20 0.195640529692E+03 0.45922E+00 -0.37395E+00 1446 0.467E+00 0.259E+01
DAV: 21 0.196436703312E+03 0.79617E+00 -0.85384E+00 1476 0.457E+00 0.184E+01
DAV: 22 0.197530029943E+03 0.10933E+01 -0.26582E+00 1458 0.425E+00 0.121E+01
DAV: 23 0.197602566812E+03 0.72537E-01 -0.26211E-01 1122 0.122E+00 0.983E+00
DAV: 24 0.198025319580E+03 0.42275E+00 -0.30697E-01 1440 0.177E+00 0.620E+00
CUDA Error in cuda_main.cu, line 243: uncorrectable ECC error encountered
Failed to synchronize the CUDA stream!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43221"
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 00007F5D17BDFC70 Unknown Unknown Unknown
vasp_gpu 0000000005413F23 Unknown Unknown Unknown
vasp_gpu 0000000000F0355D 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 00007F5D08105725 __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 00007FD90303FC70 Unknown Unknown Unknown
libmpi.so.12 00007FD8F3E44CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FD8F427A542 Unknown Unknown Unknown
libmpi.so.12 00007FD8F3FDC630 Unknown Unknown Unknown
libmpi.so.12 00007FD8F3DF6BA5 Unknown Unknown Unknown
libmpi.so.12 00007FD8F3DF90BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FD8F4A7542E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 00000000006482C3 Unknown Unknown Unknown
vasp_gpu 0000000000F035A5 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 00007FD8F3565725 __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 00007F0E42FCCC70 Unknown Unknown Unknown
libmpi.so.12 00007F0E33DD2E89 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F0E34207542 Unknown Unknown Unknown
libmpi.so.12 00007F0E33F69630 Unknown Unknown Unknown
libmpi.so.12 00007F0E33D83BA5 Unknown Unknown Unknown
libmpi.so.12 00007F0E33D860BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F0E34A0242E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 00000000006482C3 Unknown Unknown Unknown
vasp_gpu 0000000000F035A5 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 00007F0E334F2725 __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 00007F93E56D6C70 Unknown Unknown Unknown
libmpi.so.12 00007F93D64DC002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F93D6911542 Unknown Unknown Unknown
libmpi.so.12 00007F93D6673630 Unknown Unknown Unknown
libmpi.so.12 00007F93D648DBA5 Unknown Unknown Unknown
libmpi.so.12 00007F93D64900BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F93D710C42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 00000000006482C3 Unknown Unknown Unknown
vasp_gpu 0000000000F035A5 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 00007F93D5BFC725 __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 00007FD888F61C70 Unknown Unknown Unknown
libmpi.so.12 00007FD879D67002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FD87A19C542 Unknown Unknown Unknown
libmpi.so.12 00007FD879EFE630 Unknown Unknown Unknown
libmpi.so.12 00007FD879D18BA5 Unknown Unknown Unknown
libmpi.so.12 00007FD879D1B0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FD87A99742E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 00000000006482C3 Unknown Unknown Unknown
vasp_gpu 0000000000F035A5 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 00007FD879487725 __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 00007FCAC8F81C70 Unknown Unknown Unknown
libc-2.22.so 00007FCAB955CBF7 __sched_yield Unknown Unknown
libmpi.so.12 00007FCAB9D872CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FCABA1BC542 Unknown Unknown Unknown
libmpi.so.12 00007FCAB9F1E630 Unknown Unknown Unknown
libmpi.so.12 00007FCAB9D38BA5 Unknown Unknown Unknown
libmpi.so.12 00007FCAB9D3B0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FCABA9B742E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 00000000006482C3 Unknown Unknown Unknown
vasp_gpu 0000000000F035A5 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 00007FCAB94A7725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************