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 3 (rank 3, local rank 3, 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 0.272623438253E+04 0.27262E+04 -0.75004E+04 1308 0.197E+03
DAV: 2 0.696945391542E+03 -0.20293E+04 -0.19417E+04 1176 0.673E+02
DAV: 3 0.259838412617E+03 -0.43711E+03 -0.42302E+03 1140 0.254E+02
DAV: 4 0.220502656280E+03 -0.39336E+02 -0.38166E+02 1260 0.855E+01
DAV: 5 0.218717200589E+03 -0.17855E+01 -0.17715E+01 1416 0.172E+01 0.550E+02
DAV: 6 0.258924849389E+03 0.40208E+02 -0.17787E+02 1572 0.109E+02 0.310E+02
DAV: 7 -0.941461368820E+02 -0.35307E+03 -0.29847E+03 1764 0.157E+02 0.926E+01
DAV: 8 0.181823293920E+03 0.27597E+03 -0.16010E+03 1728 0.150E+02 0.359E+02
DAV: 9 0.236687472167E+03 0.54864E+02 -0.50085E+02 1464 0.104E+02 0.499E+01
DAV: 10 0.256379880237E+03 0.19692E+02 -0.12646E+02 1416 0.533E+01 0.388E+01
DAV: 11 0.273979564671E+03 0.17600E+02 -0.46079E+01 1368 0.312E+01 0.405E+01
DAV: 12 0.282942556951E+03 0.89630E+01 -0.15646E+01 1524 0.183E+01 0.271E+01
DAV: 13 0.277061348180E+03 -0.58812E+01 -0.17332E+01 1476 0.133E+01 0.317E+01
DAV: 14 0.283250625948E+03 0.61893E+01 -0.28050E+01 1488 0.701E+00 0.156E+01
DAV: 15 0.283355401008E+03 0.10478E+00 -0.12551E+01 1572 0.730E+00 0.135E+01
DAV: 16 0.281980967532E+03 -0.13744E+01 -0.25652E+00 1440 0.823E+00 0.123E+01
DAV: 17 0.282165871892E+03 0.18490E+00 -0.58716E-01 1536 0.459E+00 0.114E+01
DAV: 18 0.283245126606E+03 0.10793E+01 -0.56265E-01 1380 0.279E+00 0.995E+00
DAV: 19 0.284124171456E+03 0.87904E+00 -0.62276E-01 1464 0.230E+00 0.852E+00
DAV: 20 0.284339730937E+03 0.21556E+00 -0.10787E-01 1296 0.975E-01 0.783E+00
DAV: 21 0.284662010408E+03 0.32228E+00 -0.10410E-01 1704 0.956E-01 0.689E+00
DAV: 22 0.284674628355E+03 0.12618E-01 -0.14451E-02 1278 0.376E-01 0.685E+00
DAV: 23 0.284915384620E+03 0.24076E+00 -0.37791E-02 1488 0.679E-01 0.550E+00
DAV: 24 0.284909323313E+03 -0.60613E-02 -0.41403E-03 1134 0.219E-01 0.552E+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-task43220"
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 00007FAFDD6FBC70 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 00007FAFCDC21725 __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 00007F5F28DF1C70 Unknown Unknown Unknown
libmpi.so.12 00007F5F19BF6CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F5F19D9A3D0 Unknown Unknown Unknown
libmpi.so.12 00007F5F19BA2AA0 Unknown Unknown Unknown
libmpi.so.12 00007F5F19BA66E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F5F1A826FF1 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 00007F5F19317725 __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 00007FE279A15C70 Unknown Unknown Unknown
libmpi.so.12 00007FE26A81B002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FE26A9BD243 Unknown Unknown Unknown
libmpi.so.12 00007FE26A7C64B8 Unknown Unknown Unknown
libmpi.so.12 00007FE26A7CA6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007FE26B44AFF1 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 00007FE269F3B725 __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 00007F904CDACC70 Unknown Unknown Unknown
libmpi.so.12 00007F903DBB1CF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F903DD54243 Unknown Unknown Unknown
libmpi.so.12 00007F903DB5D4B8 Unknown Unknown Unknown
libmpi.so.12 00007F903DB616E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F903E7E1FF1 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 00007F903D2D2725 __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 00007F50DD10DC70 Unknown Unknown Unknown
libmpi.so.12 00007F50CDF13E89 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F50CE0B5243 Unknown Unknown Unknown
libmpi.so.12 00007F50CDEBE4B8 Unknown Unknown Unknown
libmpi.so.12 00007F50CDEC26E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F50CEB42FF1 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 00007F50CD633725 __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 00007FEA5E540C70 Unknown Unknown Unknown
libmpi.so.12 00007FEA4F346002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FEA4F4E93D0 Unknown Unknown Unknown
libmpi.so.12 00007FEA4F2F1AA0 Unknown Unknown Unknown
libmpi.so.12 00007FEA4F2F56E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007FEA4FF75FF1 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 00007FEA4EA66725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************