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 3 (rank 3, local rank 3, 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 4 (rank 4, local rank 4, 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 0.244024718397E+04 0.24402E+04 -0.73058E+04 1272 0.198E+03
DAV: 2 0.472772587739E+03 -0.19675E+04 -0.18897E+04 1152 0.652E+02
DAV: 3 0.549206986229E+02 -0.41785E+03 -0.39985E+03 1200 0.243E+02
DAV: 4 0.170047614451E+02 -0.37916E+02 -0.36750E+02 1308 0.816E+01
DAV: 5 0.154079470759E+02 -0.15968E+01 -0.15891E+01 1488 0.158E+01 0.192E+02
DAV: 6 -0.358276177072E+02 -0.51236E+02 -0.17159E+02 1668 0.679E+01 0.142E+02
DAV: 7 -0.219249028842E+03 -0.18342E+03 -0.17612E+03 1650 0.877E+01 0.111E+02
DAV: 8 -0.126100247902E+03 0.93149E+02 -0.11590E+03 1428 0.994E+01 0.633E+01
DAV: 9 -0.466354873672E+02 0.79465E+02 -0.31875E+02 1548 0.756E+01 0.449E+01
DAV: 10 -0.261609999303E+01 0.44019E+02 -0.87280E+01 1428 0.419E+01 0.345E+01
DAV: 11 0.227587441336E+02 0.25375E+02 -0.28487E+01 1512 0.218E+01 0.250E+01
DAV: 12 0.283317908157E+02 0.55730E+01 -0.92828E+00 1392 0.111E+01 0.230E+01
DAV: 13 0.313321995022E+02 0.30004E+01 -0.23023E+00 1272 0.911E+00 0.218E+01
DAV: 14 0.379029843607E+02 0.65708E+01 -0.14622E+00 1284 0.596E+00 0.162E+01
DAV: 15 0.379898229561E+02 0.86839E-01 -0.48846E+00 1140 0.362E+00 0.189E+01
DAV: 16 0.417639626027E+02 0.37741E+01 -0.70353E+00 1488 0.400E+00 0.113E+01
DAV: 17 0.415301577133E+02 -0.23380E+00 -0.32394E-01 1104 0.134E+00 0.119E+01
DAV: 18 0.420872741370E+02 0.55712E+00 -0.63760E-01 1284 0.216E+00 0.127E+01
DAV: 19 0.424398869785E+02 0.35261E+00 -0.26333E-01 1380 0.231E+00 0.989E+00
CUDA Error in hamil.cu, line 577: uncorrectable ECC error encountered
Failed to copy from device to host!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43361"
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 00007FBE74644C70 Unknown Unknown Unknown
vasp_gpu 0000000005403F45 Unknown Unknown Unknown
vasp_gpu 0000000000EFF7A7 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 00007FBE64B6A725 __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 00007F3700DB1C70 Unknown Unknown Unknown
libmpi.so.12 00007F36F1BB6CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F36F1D56745 Unknown Unknown Unknown
libmpi.so.12 00007F36F1D522F2 Unknown Unknown Unknown
libmpi.so.12 00007F36F1B69033 Unknown Unknown Unknown
libmpi.so.12 00007F36F1B6B0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F36F27E742E 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 00007F36F12D7725 __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 00007FDAF7739C70 Unknown Unknown Unknown
libmpi.so.12 00007FDAE853FE89 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FDAE86DE745 Unknown Unknown Unknown
libmpi.so.12 00007FDAE86DA2F2 Unknown Unknown Unknown
libmpi.so.12 00007FDAE84F1033 Unknown Unknown Unknown
libmpi.so.12 00007FDAE84F30BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FDAE916F42E 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 00007FDAE7C5F725 __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 00007F61D7EE2C70 Unknown Unknown Unknown
libmpi.so.12 00007F61C8CE7FFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F61C8E87745 Unknown Unknown Unknown
libmpi.so.12 00007F61C8E832F2 Unknown Unknown Unknown
libmpi.so.12 00007F61C8C9A033 Unknown Unknown Unknown
libmpi.so.12 00007F61C8C9C0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F61C991842E 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 00007F61C8408725 __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 00007F6DCA880C70 Unknown Unknown Unknown
libmpi.so.12 00007F6DBB685CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F6DBB825745 Unknown Unknown Unknown
libmpi.so.12 00007F6DBB8212F2 Unknown Unknown Unknown
libmpi.so.12 00007F6DBB638033 Unknown Unknown Unknown
libmpi.so.12 00007F6DBB63A0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F6DBC2B642E 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 00007F6DBADA6725 __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 00007F8D9E98FC70 Unknown Unknown Unknown
libc-2.22.so 00007F8D8EF6ABF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F8D8F7952CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F8D8F934745 Unknown Unknown Unknown
libmpi.so.12 00007F8D8F9302F2 Unknown Unknown Unknown
libmpi.so.12 00007F8D8F747033 Unknown Unknown Unknown
libmpi.so.12 00007F8D8F7490BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F8D903C542E 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 00007F8D8EEB5725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************