Using device 2 (rank 2, local rank 2, local size 6) : Tesla K80
Using device 1 (rank 1, local rank 1, 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
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
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 0.333498553594E+04 0.33350E+04 -0.72598E+04 1296 0.194E+03
DAV: 2 0.134162911770E+04 -0.19934E+04 -0.19189E+04 1200 0.641E+02
DAV: 3 0.909180520111E+03 -0.43245E+03 -0.41385E+03 1212 0.245E+02
DAV: 4 0.872943295135E+03 -0.36237E+02 -0.35257E+02 1200 0.802E+01
DAV: 5 0.871217932879E+03 -0.17254E+01 -0.17181E+01 1368 0.168E+01 0.146E+03
DAV: 6 0.854940185425E+03 -0.16278E+02 -0.27823E+02 1716 0.107E+02 0.565E+02
DAV: 7 -0.144058265798E+03 -0.99900E+03 -0.92282E+03 1968 0.233E+02 0.524E+02
DAV: 8 0.880062443797E+03 0.10241E+04 -0.48976E+03 1716 0.297E+02 0.153E+02
DAV: 9 0.884497040949E+03 0.44346E+01 -0.12568E+03 1392 0.135E+02 0.115E+02
DAV: 10 0.896435082868E+03 0.11938E+02 -0.14232E+02 1308 0.448E+01 0.631E+01
DAV: 11 0.906222464127E+03 0.97874E+01 -0.28387E+01 1452 0.164E+01 0.438E+01
DAV: 12 0.906911615497E+03 0.68915E+00 -0.15510E+00 1128 0.474E+00 0.423E+01
DAV: 13 0.919659251889E+03 0.12748E+02 -0.20128E+01 1416 0.222E+01 0.385E+01
DAV: 14 0.926610142723E+03 0.69509E+01 -0.56437E+00 1308 0.762E+00 0.356E+01
DAV: 15 0.931442453455E+03 0.48323E+01 -0.23134E+00 1620 0.738E+00 0.231E+01
DAV: 16 0.933828352643E+03 0.23859E+01 -0.82618E+00 1488 0.937E+00 0.221E+01
DAV: 17 0.934047014710E+03 0.21866E+00 -0.22463E+01 1308 0.597E+00 0.226E+01
DAV: 18 0.935664993588E+03 0.16180E+01 -0.13718E+00 1644 0.560E+00 0.200E+01
DAV: 19 0.935501866717E+03 -0.16313E+00 -0.18535E+00 1428 0.326E+00 0.127E+01
DAV: 20 0.935517989894E+03 0.16123E-01 -0.18097E+00 1332 0.300E+00 0.231E+01
DAV: 21 0.935056217881E+03 -0.46177E+00 -0.72369E+00 1356 0.364E+00 0.222E+01
DAV: 22 0.935055619697E+03 -0.59818E-03 -0.88427E-01 1152 0.236E+00 0.155E+01
DAV: 23 0.935533456870E+03 0.47784E+00 -0.41650E-01 1620 0.195E+00 0.130E+01
DAV: 24 0.935557800800E+03 0.24344E-01 -0.15978E-01 1212 0.925E-01 0.120E+01
DAV: 25 0.935719608119E+03 0.16181E+00 -0.17686E-01 1416 0.102E+00 0.867E+00
DAV: 26 0.935819376411E+03 0.99768E-01 -0.55688E-02 1350 0.757E-01 0.757E+00
DAV: 27 0.935816042273E+03 -0.33341E-02 -0.20842E-02 1392 0.398E-01 0.694E+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-task43564"
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 00007FBDDE22FC70 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 00007FBDCE755725 __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 00007F07F88B1C70 Unknown Unknown Unknown
libmpi.so.12 00007F07E96B6CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F07E9856745 Unknown Unknown Unknown
libmpi.so.12 00007F07E98522F2 Unknown Unknown Unknown
libmpi.so.12 00007F07E9669033 Unknown Unknown Unknown
libmpi.so.12 00007F07E966B0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F07EA2E742E 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 00007F07E8DD7725 __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 00007FF74AC99C70 Unknown Unknown Unknown
libmpi.so.12 00007FF73BA9ECFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FF73BC3E745 Unknown Unknown Unknown
libmpi.so.12 00007FF73BC3A2F2 Unknown Unknown Unknown
libmpi.so.12 00007FF73BA51033 Unknown Unknown Unknown
libmpi.so.12 00007FF73BA530BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FF73C6CF42E 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 00007FF73B1BF725 __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 00007F1120905C70 Unknown Unknown Unknown
libmpi.so.12 00007F111170ACFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F11118AA745 Unknown Unknown Unknown
libmpi.so.12 00007F11118A62F2 Unknown Unknown Unknown
libmpi.so.12 00007F11116BD033 Unknown Unknown Unknown
libmpi.so.12 00007F11116BF0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F111233B42E 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 00007F1110E2B725 __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 00007F6B07728C70 Unknown Unknown Unknown
libmpi.so.12 00007F6AF852DCF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F6AF86CD745 Unknown Unknown Unknown
libmpi.so.12 00007F6AF86C92F2 Unknown Unknown Unknown
libmpi.so.12 00007F6AF84E0033 Unknown Unknown Unknown
libmpi.so.12 00007F6AF84E20BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F6AF915E42E 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 00007F6AF7C4E725 __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 00007FBAAA836C70 Unknown Unknown Unknown
libc-2.22.so 00007FBA9AE11BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007FBA9B63C2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FBA9B7DB745 Unknown Unknown Unknown
libmpi.so.12 00007FBA9B7D72F2 Unknown Unknown Unknown
libmpi.so.12 00007FBA9B5EE033 Unknown Unknown Unknown
libmpi.so.12 00007FBA9B5F00BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FBA9C26C42E 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 00007FBA9AD5C725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************