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
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
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 0.580675236859E+04 0.58068E+04 -0.79872E+04 1434 0.213E+03
DAV: 2 0.369432739846E+04 -0.21124E+04 -0.20275E+04 1236 0.670E+02
DAV: 3 0.323239609216E+04 -0.46193E+03 -0.44543E+03 1200 0.258E+02
DAV: 4 0.318492437421E+04 -0.47472E+02 -0.45407E+02 1440 0.859E+01
DAV: 5 0.318216971270E+04 -0.27547E+01 -0.27115E+01 1308 0.174E+01 0.379E+03
DAV: 6 0.325561074847E+04 0.73441E+02 -0.25101E+02 1794 0.132E+02 0.203E+03
DAV: 7 0.250604991919E+04 -0.74956E+03 -0.63342E+03 1968 0.326E+02 0.342E+02
DAV: 8 0.334829279068E+04 0.84224E+03 -0.72385E+03 1866 0.468E+02 0.178E+02
DAV: 9 0.316486199766E+04 -0.18343E+03 -0.28477E+03 1452 0.217E+02 0.103E+02
DAV: 10 0.322587875728E+04 0.61017E+02 -0.75808E+02 1530 0.112E+02 0.214E+02
DAV: 11 0.329463320193E+04 0.68754E+02 -0.25937E+02 1512 0.671E+01 0.395E+01
DAV: 12 0.329722388843E+04 0.25907E+01 -0.77782E+01 1596 0.325E+01 0.326E+01
DAV: 13 0.330303406707E+04 0.58102E+01 -0.26021E+01 1476 0.173E+01 0.247E+01
DAV: 14 0.330369408932E+04 0.66002E+00 -0.47061E+00 1422 0.949E+00 0.179E+01
DAV: 15 0.330079106178E+04 -0.29030E+01 -0.93630E+00 1620 0.154E+01 0.294E+01
DAV: 16 0.330418001107E+04 0.33889E+01 -0.10212E+01 1356 0.640E+00 0.163E+01
DAV: 17 0.330569318538E+04 0.15132E+01 -0.14324E+00 1470 0.657E+00 0.108E+01
DAV: 18 0.330646210069E+04 0.76892E+00 -0.21153E+00 1518 0.696E+00 0.588E+00
DAV: 19 0.330644504357E+04 -0.17057E-01 -0.32620E-01 1272 0.282E+00 0.659E+00
DAV: 20 0.330649539328E+04 0.50350E-01 -0.12394E-01 1464 0.143E+00 0.413E+00
DAV: 21 0.330656450475E+04 0.69111E-01 -0.14673E-01 1524 0.185E+00 0.293E+00
DAV: 22 0.330657158458E+04 0.70798E-02 -0.56545E-02 1452 0.107E+00 0.147E+00
DAV: 23 0.330657144965E+04 -0.13493E-03 -0.14182E-02 1464 0.551E-01 0.799E-01
DAV: 24 0.330656981639E+04 -0.16333E-02 -0.15577E-02 1452 0.430E-01 0.812E-01
CUDA Error in cuda_main.cu, line 236: uncorrectable ECC error encountered
Failed to synchronize the device!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43633"
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 00007F6DE814DC70 Unknown Unknown Unknown
vasp_gpu 0000000005413EA0 Unknown Unknown Unknown
vasp_gpu 0000000000EFFACF 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 00007F6DD8673725 __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 00007F443D3ABC70 Unknown Unknown Unknown
libmpi.so.12 00007F442E1B10F3 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F442E350745 Unknown Unknown Unknown
libmpi.so.12 00007F442E34C2F2 Unknown Unknown Unknown
libmpi.so.12 00007F442E163033 Unknown Unknown Unknown
libmpi.so.12 00007F442E1650BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F442EDE142E 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 00007F442D8D1725 __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 00007F552B39FC70 Unknown Unknown Unknown
libmpi.so.12 00007F551C1A50B6 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F551C344745 Unknown Unknown Unknown
libmpi.so.12 00007F551C3402F2 Unknown Unknown Unknown
libmpi.so.12 00007F551C157033 Unknown Unknown Unknown
libmpi.so.12 00007F551C1590BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F551CDD542E 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 00007F551B8C5725 __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 00007FE427FFDC70 Unknown Unknown Unknown
libc-2.22.so 00007FE4185D8BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007FE418E032CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FE418FA2745 Unknown Unknown Unknown
libmpi.so.12 00007FE418F9E2F2 Unknown Unknown Unknown
libmpi.so.12 00007FE418DB5033 Unknown Unknown Unknown
libmpi.so.12 00007FE418DB70BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FE419A3342E 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 00007FE418523725 __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 00007F5EF89D7C70 Unknown Unknown Unknown
libc-2.22.so 00007F5EE8FB2BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F5EE97DD2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F5EE997C745 Unknown Unknown Unknown
libmpi.so.12 00007F5EE99782F2 Unknown Unknown Unknown
libmpi.so.12 00007F5EE978F033 Unknown Unknown Unknown
libmpi.so.12 00007F5EE97910BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F5EEA40D42E 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 00007F5EE8EFD725 __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 00007FC0415ECC70 Unknown Unknown Unknown
libc-2.22.so 00007FC031BC7BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007FC0323F22CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FC032591745 Unknown Unknown Unknown
libmpi.so.12 00007FC03258D2F2 Unknown Unknown Unknown
libmpi.so.12 00007FC0323A4033 Unknown Unknown Unknown
libmpi.so.12 00007FC0323A60BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FC03302242E 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 00007FC031B12725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************