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 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
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 0.325636306541E+04 0.32564E+04 -0.72155E+04 1446 0.222E+03
DAV: 2 0.108194775765E+04 -0.21744E+04 -0.20875E+04 1176 0.654E+02
DAV: 3 0.587176264740E+03 -0.49477E+03 -0.47821E+03 1068 0.257E+02
DAV: 4 0.507172203074E+03 -0.80004E+02 -0.74179E+02 1296 0.992E+01
DAV: 5 0.485185757945E+03 -0.21986E+02 -0.19748E+02 1356 0.378E+01 0.400E+02
DAV: 6 0.448269421436E+03 -0.36916E+02 -0.32838E+02 1476 0.893E+01 0.333E+02
DAV: 7 -0.522333952775E+03 -0.97060E+03 -0.75280E+03 1896 0.192E+02 0.119E+02
DAV: 8 0.522064152630E+03 0.10444E+04 -0.44589E+03 1404 0.291E+02 0.919E+01
DAV: 9 0.388723587956E+03 -0.13334E+03 -0.26611E+03 1398 0.157E+02 0.962E+01
DAV: 10 0.405544319468E+03 0.16821E+02 -0.58303E+02 1278 0.838E+01 0.108E+02
DAV: 11 0.446950243339E+03 0.41406E+02 -0.12534E+02 1614 0.541E+01 0.603E+01
DAV: 12 0.469431469152E+03 0.22481E+02 -0.33724E+01 1386 0.256E+01 0.397E+01
DAV: 13 0.465205268199E+03 -0.42262E+01 -0.72677E+00 1266 0.931E+00 0.398E+01
DAV: 14 0.475617113164E+03 0.10412E+02 -0.46010E+00 1470 0.863E+00 0.402E+01
DAV: 15 0.482596607005E+03 0.69795E+01 -0.23961E+00 1482 0.707E+00 0.377E+01
DAV: 16 0.495421686511E+03 0.12825E+02 -0.73624E+00 1338 0.104E+01 0.334E+01
DAV: 17 0.507457664144E+03 0.12036E+02 -0.25824E+01 1398 0.213E+01 0.439E+01
DAV: 18 0.509134211273E+03 0.16765E+01 -0.11053E+01 1284 0.649E+00 0.294E+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-task43418"
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 00007F0DE041CC70 Unknown Unknown Unknown
vasp_gpu 0000000005413EA0 Unknown Unknown Unknown
vasp_gpu 0000000000F00A43 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 00007F0DD0942725 __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 00007FBFFC4BDC70 Unknown Unknown Unknown
libmpi.so.12 00007FBFED2C3346 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FBFED465243 Unknown Unknown Unknown
libmpi.so.12 00007FBFED26E4B8 Unknown Unknown Unknown
libmpi.so.12 00007FBFED2726E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007FBFEDEF2FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F00C74 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 00007FBFEC9E3725 __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 00007F8A727D1C70 Unknown Unknown Unknown
libmpi.so.12 00007F8A635D6FE4 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F8A63779243 Unknown Unknown Unknown
libmpi.so.12 00007F8A635824B8 Unknown Unknown Unknown
libmpi.so.12 00007F8A635866E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F8A64206FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F00C74 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 00007F8A62CF7725 __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 00007F273146BC70 Unknown Unknown Unknown
libmpi.so.12 00007F27222710C2 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F27224143D0 Unknown Unknown Unknown
libmpi.so.12 00007F272221CAA0 Unknown Unknown Unknown
libmpi.so.12 00007F27222206E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F2722EA0FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F00C74 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 00007F2721991725 __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 00007F8853114C70 Unknown Unknown Unknown
libmpi.so.12 00007F8843F1AE89 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F88440BC243 Unknown Unknown Unknown
libmpi.so.12 00007F8843EC54B8 Unknown Unknown Unknown
libmpi.so.12 00007F8843EC96E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F8844B49FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F00C74 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 00007F884363A725 __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 00007F3F06303C70 Unknown Unknown Unknown
libc-2.22.so 00007F3EF68DEBF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F3EF71092CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F3EF72AC3D0 Unknown Unknown Unknown
libmpi.so.12 00007F3EF70B4AA0 Unknown Unknown Unknown
libmpi.so.12 00007F3EF70B86E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F3EF7D38FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F00C74 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 00007F3EF6829725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************