Using device 3 (rank 3, local rank 3, 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 5 (rank 5, local rank 5, 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 0.243293918783E+04 0.24329E+04 -0.69333E+04 1128 0.186E+03
DAV: 2 0.490384888055E+03 -0.19426E+04 -0.18728E+04 1152 0.586E+02
DAV: 3 0.538304723618E+02 -0.43655E+03 -0.41718E+03 1182 0.247E+02
DAV: 4 0.120292687336E+02 -0.41801E+02 -0.40021E+02 1236 0.831E+01
DAV: 5 0.100266598410E+02 -0.20026E+01 -0.19818E+01 1368 0.166E+01 0.324E+02
DAV: 6 0.309886595441E+02 0.20962E+02 -0.16700E+02 1668 0.102E+02 0.150E+02
DAV: 7 -0.281239678083E+03 -0.31223E+03 -0.20648E+03 1770 0.124E+02 0.132E+02
DAV: 8 -0.730348043461E+02 0.20820E+03 -0.16550E+03 1668 0.104E+02 0.766E+01
DAV: 9 0.156930708869E+02 0.88728E+02 -0.56653E+02 1452 0.689E+01 0.785E+01
DAV: 10 0.385903146345E+02 0.22897E+02 -0.15090E+02 1512 0.435E+01 0.311E+01
DAV: 11 0.447477456862E+02 0.61574E+01 -0.20669E+01 1476 0.164E+01 0.517E+01
DAV: 12 0.472647572233E+02 0.25170E+01 -0.52855E+00 1344 0.581E+00 0.456E+01
DAV: 13 0.487609594299E+02 0.14962E+01 -0.41385E+00 1392 0.787E+00 0.523E+01
DAV: 14 0.511932107903E+02 0.24323E+01 -0.27192E+00 1476 0.574E+00 0.302E+01
DAV: 15 0.557125376288E+02 0.45193E+01 -0.31297E+00 1608 0.830E+00 0.174E+01
DAV: 16 0.568258816620E+02 0.11133E+01 -0.75921E+00 1416 0.672E+00 0.249E+01
DAV: 17 0.576777232247E+02 0.85184E+00 -0.18653E+00 1284 0.297E+00 0.133E+01
CUDA Error in cuda_blas.cu, line 284: uncorrectable ECC error encountered
Failed to copy from host to device!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43416"
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 00007F402DD13C70 Unknown Unknown Unknown
vasp_gpu 000000000540EE70 Unknown Unknown Unknown
vasp_gpu 0000000000F02CF4 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 00007F401E239725 __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 00007F52B68ACC70 Unknown Unknown Unknown
libmpi.so.12 00007F52A76B1FFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F52A7851745 Unknown Unknown Unknown
libmpi.so.12 00007F52A784D2F2 Unknown Unknown Unknown
libmpi.so.12 00007F52A7664033 Unknown Unknown Unknown
libmpi.so.12 00007F52A76660BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F52A82E242E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007F52A6DD2725 __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 00007FAD4E2BBC70 Unknown Unknown Unknown
libmpi.so.12 00007FAD3F0C0CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FAD3F260745 Unknown Unknown Unknown
libmpi.so.12 00007FAD3F25C2F2 Unknown Unknown Unknown
libmpi.so.12 00007FAD3F073033 Unknown Unknown Unknown
libmpi.so.12 00007FAD3F0750BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FAD3FCF142E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007FAD3E7E1725 __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 00007FEA28418C70 Unknown Unknown Unknown
libmpi.so.12 00007FEA1921EE86 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FEA193BD745 Unknown Unknown Unknown
libmpi.so.12 00007FEA193B92F2 Unknown Unknown Unknown
libmpi.so.12 00007FEA191D0033 Unknown Unknown Unknown
libmpi.so.12 00007FEA191D20BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FEA19E4E42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007FEA1893E725 __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 00007FB111F16C70 Unknown Unknown Unknown
libmpi.so.12 00007FB102D1C002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FB102EBB745 Unknown Unknown Unknown
libmpi.so.12 00007FB102EB72F2 Unknown Unknown Unknown
libmpi.so.12 00007FB102CCE033 Unknown Unknown Unknown
libmpi.so.12 00007FB102CD00BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FB10394C42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007FB10243C725 __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 00007F209341CC70 Unknown Unknown Unknown
libmpi.so.12 00007F20842220F3 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F20843C1745 Unknown Unknown Unknown
libmpi.so.12 00007F20843BD2F2 Unknown Unknown Unknown
libmpi.so.12 00007F20841D4033 Unknown Unknown Unknown
libmpi.so.12 00007F20841D60BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F2084E5242E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007F2083942725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************