Using device 1 (rank 1, local rank 1, local size 6) : Tesla K80
Using device 2 (rank 2, local rank 2, 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 4 (rank 4, local rank 4, 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 0.328000775772E+04 0.32800E+04 -0.78752E+04 1374 0.207E+03
DAV: 2 0.120069060633E+04 -0.20793E+04 -0.19927E+04 1140 0.720E+02
DAV: 3 0.763940880879E+03 -0.43675E+03 -0.42048E+03 1146 0.257E+02
DAV: 4 0.724989011251E+03 -0.38952E+02 -0.37790E+02 1260 0.857E+01
DAV: 5 0.722983859522E+03 -0.20052E+01 -0.19978E+01 1560 0.182E+01 0.771E+02
DAV: 6 0.686073439240E+03 -0.36910E+02 -0.36065E+02 1590 0.963E+01 0.416E+02
DAV: 7 -0.575606430933E+03 -0.12617E+04 -0.11324E+04 1848 0.324E+02 0.307E+02
DAV: 8 0.758144300935E+03 0.13338E+04 -0.52075E+03 1746 0.425E+02 0.750E+01
DAV: 9 0.736055473732E+03 -0.22089E+02 -0.13198E+03 1320 0.121E+02 0.581E+01
DAV: 10 0.758213023317E+03 0.22158E+02 -0.12340E+02 1308 0.438E+01 0.370E+01
DAV: 11 0.785102985477E+03 0.26890E+02 -0.10012E+02 1320 0.333E+01 0.231E+01
DAV: 12 0.781215730927E+03 -0.38873E+01 -0.30064E+01 1272 0.189E+01 0.384E+01
DAV: 13 0.788864417854E+03 0.76487E+01 -0.25883E+01 1344 0.101E+01 0.269E+01
DAV: 14 0.790971356387E+03 0.21069E+01 -0.73437E+00 1164 0.378E+00 0.195E+01
DAV: 15 0.791920497818E+03 0.94914E+00 -0.65840E+00 1476 0.572E+00 0.100E+01
DAV: 16 0.790236678236E+03 -0.16838E+01 -0.10695E+01 1368 0.765E+00 0.299E+01
DAV: 17 0.790338476771E+03 0.10180E+00 -0.18992E+01 1440 0.831E+00 0.144E+01
DAV: 18 0.791884164696E+03 0.15457E+01 -0.13622E+01 1368 0.549E+00 0.172E+01
DAV: 19 0.792398995786E+03 0.51483E+00 -0.94310E+00 1368 0.366E+00 0.101E+01
DAV: 20 0.792906959484E+03 0.50796E+00 -0.15494E+00 1272 0.235E+00 0.866E+00
DAV: 21 0.793020811752E+03 0.11385E+00 -0.17352E-01 1200 0.113E+00 0.364E+00
DAV: 22 0.793013533737E+03 -0.72780E-02 -0.24216E-02 1488 0.586E-01 0.411E+00
DAV: 23 0.793016638219E+03 0.31045E-02 -0.29079E-01 1500 0.122E+00 0.351E+00
DAV: 24 0.793029309817E+03 0.12672E-01 -0.27819E-02 1200 0.527E-01 0.319E+00
DAV: 25 0.793070141161E+03 0.40831E-01 -0.51891E-02 1344 0.459E-01 0.144E+00
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-task43637"
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 00007F04027F4C70 Unknown Unknown Unknown
vasp_gpu 0000000005413EA0 Unknown Unknown Unknown
vasp_gpu 0000000000F039DC 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 00007F03F2D1A725 __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 00007F8504DE1C70 Unknown Unknown Unknown
libmpi.so.12 00007F84F5BE7358 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F84F5D89243 Unknown Unknown Unknown
libmpi.so.12 00007F84F5B924B8 Unknown Unknown Unknown
libmpi.so.12 00007F84F5B966E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F84F6816FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F03ABB 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 00007F84F5307725 __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 00007F56CB49FC70 Unknown Unknown Unknown
libmpi.so.12 00007F56BC2A4FE4 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F56BC4483D0 Unknown Unknown Unknown
libmpi.so.12 00007F56BC250AA0 Unknown Unknown Unknown
libmpi.so.12 00007F56BC2546E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F56BCED4FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F03ABB 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 00007F56BB9C5725 __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 00007FF67434CC70 Unknown Unknown Unknown
libc-2.22.so 00007FF664927BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007FF6651522CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FF6652F53D0 Unknown Unknown Unknown
libmpi.so.12 00007FF6650FDAA0 Unknown Unknown Unknown
libmpi.so.12 00007FF6651016E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007FF665D81FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F03ABB 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 00007FF664872725 __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 00007F75462D0C70 Unknown Unknown Unknown
libmpi.so.12 00007F75370D5FE4 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F7537278243 Unknown Unknown Unknown
libmpi.so.12 00007F75370814B8 Unknown Unknown Unknown
libmpi.so.12 00007F75370856E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F7537D05FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F03ABB 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 00007F75367F6725 __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 00007F8E6DBF9C70 Unknown Unknown Unknown
libmpi.so.12 00007F8E5E9FFE90 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F8E5EBA1243 Unknown Unknown Unknown
libmpi.so.12 00007F8E5E9AA4B8 Unknown Unknown Unknown
libmpi.so.12 00007F8E5E9AE6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F8E5F62EFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F03ABB 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 00007F8E5E11F725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************