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 0 (rank 0, local rank 0, local size 6) : Tesla K80
Using device 2 (rank 2, local rank 2, 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 0.342796927599E+04 0.34280E+04 -0.75515E+04 1284 0.189E+03
DAV: 2 0.141467132514E+04 -0.20133E+04 -0.19350E+04 1176 0.624E+02
DAV: 3 0.969607854702E+03 -0.44506E+03 -0.42576E+03 1164 0.252E+02
DAV: 4 0.929573140649E+03 -0.40035E+02 -0.39074E+02 1260 0.841E+01
DAV: 5 0.928300772043E+03 -0.12724E+01 -0.12658E+01 1392 0.151E+01 0.758E+02
DAV: 6 0.938034904748E+03 0.97341E+01 -0.32548E+02 1794 0.126E+02 0.486E+02
DAV: 7 -0.107520392772E+04 -0.20132E+04 -0.18673E+04 2028 0.402E+02 0.727E+02
DAV: 8 0.116327601745E+04 0.22385E+04 -0.14578E+04 2016 0.535E+02 0.904E+01
DAV: 9 0.946969836752E+03 -0.21631E+03 -0.32253E+03 1278 0.247E+02 0.996E+01
DAV: 10 0.965692903671E+03 0.18723E+02 -0.30537E+02 1224 0.770E+01 0.573E+01
DAV: 11 0.978989511386E+03 0.13297E+02 -0.49868E+01 1272 0.304E+01 0.353E+01
DAV: 12 0.992782084472E+03 0.13793E+02 -0.47272E+01 1500 0.170E+01 0.318E+01
DAV: 13 0.100295896747E+04 0.10177E+02 -0.67181E+00 1440 0.118E+01 0.271E+01
DAV: 14 0.101228984740E+04 0.93309E+01 -0.14784E+01 1272 0.135E+01 0.137E+01
DAV: 15 0.101358336845E+04 0.12935E+01 -0.21913E+00 1392 0.596E+00 0.111E+01
DAV: 16 0.101336894121E+04 -0.21443E+00 -0.12563E+00 1524 0.512E+00 0.175E+01
DAV: 17 0.101383297540E+04 0.46403E+00 -0.57958E+00 1548 0.513E+00 0.158E+01
DAV: 18 0.101352027046E+04 -0.31270E+00 -0.35527E+00 1308 0.440E+00 0.138E+01
DAV: 19 0.101476635353E+04 0.12461E+01 -0.30188E+00 1476 0.589E+00 0.683E+00
DAV: 20 0.101477135715E+04 0.50036E-02 -0.65074E-01 1224 0.279E+00 0.514E+00
DAV: 21 0.101482584538E+04 0.54488E-01 -0.44359E-01 1368 0.159E+00 0.476E+00
DAV: 22 0.101485964180E+04 0.33796E-01 -0.21549E-01 1296 0.134E+00 0.292E+00
DAV: 23 0.101486974292E+04 0.10101E-01 -0.93744E-02 1344 0.695E-01 0.164E+00
DAV: 24 0.101486327005E+04 -0.64729E-02 -0.39782E-02 1560 0.662E-01 0.212E+00
DAV: 25 0.101487900524E+04 0.15735E-01 -0.22980E-02 1368 0.482E-01 0.121E+00
DAV: 26 0.101487943761E+04 0.43237E-03 -0.17726E-02 1176 0.350E-01 0.476E-01
DAV: 27 0.101487816586E+04 -0.12717E-02 -0.64034E-03 1404 0.240E-01 0.513E-01
DAV: 28 0.101487864965E+04 0.48378E-03 -0.80753E-03 1380 0.226E-01 0.350E-01
DAV: 29 0.101487858809E+04 -0.61554E-04 -0.99978E-04 1164 0.121E-01 0.229E-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-task43839"
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 00007FD8A5BF8C70 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 00007FD89611E725 __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 00007FEAEEE9DC70 Unknown Unknown Unknown
libmpi.so.12 00007FEADFCA3123 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FEADFE42745 Unknown Unknown Unknown
libmpi.so.12 00007FEADFE3E2F2 Unknown Unknown Unknown
libmpi.so.12 00007FEADFC55033 Unknown Unknown Unknown
libmpi.so.12 00007FEADFC570BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FEAE08D342E 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 00007FEADF3C3725 __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 00007F32D5393C70 Unknown Unknown Unknown
libmpi.so.12 00007F32C6198CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F32C6338745 Unknown Unknown Unknown
libmpi.so.12 00007F32C63342F2 Unknown Unknown Unknown
libmpi.so.12 00007F32C614B033 Unknown Unknown Unknown
libmpi.so.12 00007F32C614D0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F32C6DC942E 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 00007F32C58B9725 __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 00007FECB20D8C70 Unknown Unknown Unknown
libmpi.so.12 00007FECA2EDDCF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FECA307D745 Unknown Unknown Unknown
libmpi.so.12 00007FECA30792F2 Unknown Unknown Unknown
libmpi.so.12 00007FECA2E90033 Unknown Unknown Unknown
libmpi.so.12 00007FECA2E920BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FECA3B0E42E 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 00007FECA25FE725 __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 00007F0353F02C70 Unknown Unknown Unknown
libmpi.so.12 00007F0344D0800B PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F0344EA7745 Unknown Unknown Unknown
libmpi.so.12 00007F0344EA32F2 Unknown Unknown Unknown
libmpi.so.12 00007F0344CBA033 Unknown Unknown Unknown
libmpi.so.12 00007F0344CBC0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F034593842E 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 00007F0344428725 __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 00007F2FD8295C70 Unknown Unknown Unknown
libc-2.22.so 00007F2FC8870BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F2FC909B2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F2FC923A745 Unknown Unknown Unknown
libmpi.so.12 00007F2FC92362F2 Unknown Unknown Unknown
libmpi.so.12 00007F2FC904D033 Unknown Unknown Unknown
libmpi.so.12 00007F2FC904F0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F2FC9CCB42E 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 00007F2FC87BB725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************