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 4 (rank 4, local rank 4, local size 6) : Tesla K80
Using device 0 (rank 0, local rank 0, 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
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 0.264395793764E+04 0.26440E+04 -0.72041E+04 1170 0.185E+03
DAV: 2 0.625933875299E+03 -0.20180E+04 -0.19477E+04 1164 0.601E+02
DAV: 3 0.192678005866E+03 -0.43326E+03 -0.41522E+03 1170 0.248E+02
DAV: 4 0.153735270776E+03 -0.38943E+02 -0.36973E+02 1224 0.804E+01
DAV: 5 0.152194399094E+03 -0.15409E+01 -0.15256E+01 1356 0.154E+01 0.477E+01
DAV: 6 0.144840951782E+03 -0.73534E+01 -0.22372E+02 1728 0.954E+01 0.460E+01
DAV: 7 0.170554937896E+03 0.25714E+02 -0.10774E+02 1596 0.481E+01 0.306E+01
DAV: 8 0.185358888233E+03 0.14804E+02 -0.75061E+01 1644 0.400E+01 0.219E+01
DAV: 9 0.182016017623E+03 -0.33429E+01 -0.43992E+01 1260 0.250E+01 0.314E+01
DAV: 10 0.185053275793E+03 0.30373E+01 -0.59663E+01 1344 0.113E+01 0.218E+01
DAV: 11 0.189916724521E+03 0.48634E+01 -0.68898E+00 1368 0.747E+00 0.119E+01
DAV: 12 0.190261164430E+03 0.34444E+00 -0.93167E+00 1320 0.693E+00 0.121E+01
DAV: 13 0.191276423864E+03 0.10153E+01 -0.18265E+00 1428 0.316E+00 0.939E+00
DAV: 14 0.191298292164E+03 0.21868E-01 -0.14025E+00 1380 0.313E+00 0.880E+00
DAV: 15 0.191601632426E+03 0.30334E+00 -0.56569E-01 1368 0.313E+00 0.544E+00
DAV: 16 0.191661709030E+03 0.60077E-01 -0.39114E-01 1512 0.328E+00 0.364E+00
DAV: 17 0.191677764302E+03 0.16055E-01 -0.18991E-01 1344 0.131E+00 0.323E+00
DAV: 18 0.191686043439E+03 0.82791E-02 -0.68019E-02 1428 0.837E-01 0.179E+00
DAV: 19 0.191693933705E+03 0.78903E-02 -0.61036E-02 1476 0.571E-01 0.571E-01
DAV: 20 0.191683161069E+03 -0.10773E-01 -0.44220E-02 1272 0.317E-01 0.123E+00
DAV: 21 0.191689207895E+03 0.60468E-02 -0.37462E-02 1320 0.266E-01 0.442E-01
DAV: 22 0.191687722456E+03 -0.14854E-02 -0.12335E-03 1236 0.218E-01 0.344E-01
DAV: 23 0.191688261335E+03 0.53888E-03 -0.11114E-03 1260 0.755E-02 0.924E-02
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-task43185"
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 00007FAC97801C70 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 00007FAC87D27725 __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 00007FD1AAEC3C70 Unknown Unknown Unknown
libmpi.so.12 00007FD19BCC8CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FD19BE68745 Unknown Unknown Unknown
libmpi.so.12 00007FD19BE642F2 Unknown Unknown Unknown
libmpi.so.12 00007FD19BC7B033 Unknown Unknown Unknown
libmpi.so.12 00007FD19BC7D0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FD19C8F942E 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 00007FD19B3E9725 __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 00007F082EB3FC70 Unknown Unknown Unknown
libmpi.so.12 00007F081F9450C2 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F081FAE4745 Unknown Unknown Unknown
libmpi.so.12 00007F081FAE02F2 Unknown Unknown Unknown
libmpi.so.12 00007F081F8F7033 Unknown Unknown Unknown
libmpi.so.12 00007F081F8F90BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F082057542E 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 00007F081F065725 __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 00007FC56AB9EC70 Unknown Unknown Unknown
libmpi.so.12 00007FC55B9A3CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FC55BB43745 Unknown Unknown Unknown
libmpi.so.12 00007FC55BB3F2F2 Unknown Unknown Unknown
libmpi.so.12 00007FC55B956033 Unknown Unknown Unknown
libmpi.so.12 00007FC55B9580BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FC55C5D442E 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 00007FC55B0C4725 __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 00007F137502BC70 Unknown Unknown Unknown
libc-2.22.so 00007F1365606BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F1365E312CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F1365FD0745 Unknown Unknown Unknown
libmpi.so.12 00007F1365FCC2F2 Unknown Unknown Unknown
libmpi.so.12 00007F1365DE3033 Unknown Unknown Unknown
libmpi.so.12 00007F1365DE50BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F1366A6142E 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 00007F1365551725 __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 00007F899AB6CC70 Unknown Unknown Unknown
libc-2.22.so 00007F898B147BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F898B9722CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F898BB11745 Unknown Unknown Unknown
libmpi.so.12 00007F898BB0D2F2 Unknown Unknown Unknown
libmpi.so.12 00007F898B924033 Unknown Unknown Unknown
libmpi.so.12 00007F898B9260BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F898C5A242E 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 00007F898B092725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************