Using device 1 (rank 1, local rank 1, 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
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
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 0.333010192520E+04 0.33301E+04 -0.80251E+04 1362 0.195E+03
DAV: 2 0.126656921664E+04 -0.20635E+04 -0.19838E+04 1128 0.676E+02
DAV: 3 0.814206795538E+03 -0.45236E+03 -0.43861E+03 1152 0.260E+02
DAV: 4 0.773285771170E+03 -0.40921E+02 -0.40014E+02 1272 0.853E+01
DAV: 5 0.771429556772E+03 -0.18562E+01 -0.18347E+01 1512 0.173E+01 0.806E+02
DAV: 6 0.820860709205E+03 0.49431E+02 -0.20622E+02 1704 0.102E+02 0.426E+02
DAV: 7 0.580562620314E+03 -0.24030E+03 -0.16499E+03 1848 0.189E+02 0.118E+02
DAV: 8 0.776324371756E+03 0.19576E+03 -0.10559E+03 1632 0.157E+02 0.119E+02
DAV: 9 0.808635082935E+03 0.32311E+02 -0.25555E+02 1392 0.672E+01 0.745E+01
DAV: 10 0.828308946515E+03 0.19674E+02 -0.46118E+01 1428 0.324E+01 0.444E+01
DAV: 11 0.846291358532E+03 0.17982E+02 -0.60770E+01 1584 0.400E+01 0.180E+01
DAV: 12 0.848950123978E+03 0.26588E+01 -0.11145E+01 1356 0.135E+01 0.185E+01
DAV: 13 0.848550172275E+03 -0.39995E+00 -0.61897E+00 1572 0.107E+01 0.159E+01
DAV: 14 0.848004683513E+03 -0.54549E+00 -0.11824E+01 1632 0.121E+01 0.155E+01
DAV: 15 0.849853039617E+03 0.18484E+01 -0.66666E+00 1572 0.670E+00 0.110E+01
DAV: 16 0.849532109686E+03 -0.32093E+00 -0.67513E+00 1488 0.473E+00 0.164E+01
DAV: 17 0.850167631194E+03 0.63552E+00 -0.18321E+00 1536 0.477E+00 0.646E+00
DAV: 18 0.850291365859E+03 0.12373E+00 -0.26860E-01 1212 0.153E+00 0.480E+00
DAV: 19 0.850124041570E+03 -0.16732E+00 -0.39833E-01 1596 0.134E+00 0.656E+00
DAV: 20 0.850285291250E+03 0.16125E+00 -0.10623E-01 1404 0.965E-01 0.508E+00
DAV: 21 0.850383764894E+03 0.98474E-01 -0.25812E-01 1500 0.126E+00 0.309E+00
DAV: 22 0.850390823996E+03 0.70591E-02 -0.84087E-02 1500 0.736E-01 0.885E-01
DAV: 23 0.850379104128E+03 -0.11720E-01 -0.21000E-02 1536 0.381E-01 0.147E+00
DAV: 24 0.850383350459E+03 0.42463E-02 -0.25033E-02 1464 0.259E-01 0.734E-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-task43634"
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 00007F7769D1FC70 Unknown Unknown Unknown
vasp_gpu 0000000005413EA0 Unknown Unknown Unknown
vasp_gpu 000000000072743A Unknown Unknown Unknown
vasp_gpu 0000000000EFF36D 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 00007F775A245725 __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 00007F6B55ABCC70 Unknown Unknown Unknown
libmpi.so.12 00007F6B468C2002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F6B46A61745 Unknown Unknown Unknown
libmpi.so.12 00007F6B46A5D2F2 Unknown Unknown Unknown
libmpi.so.12 00007F6B46874033 Unknown Unknown Unknown
libmpi.so.12 00007F6B468760BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F6B474F242E 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 00007F6B45FE2725 __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 00007F19DFC8FC70 Unknown Unknown Unknown
libmpi.so.12 00007F19D0A95E7E PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F19D0C34745 Unknown Unknown Unknown
libmpi.so.12 00007F19D0C302F2 Unknown Unknown Unknown
libmpi.so.12 00007F19D0A47033 Unknown Unknown Unknown
libmpi.so.12 00007F19D0A490BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F19D16C542E 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 00007F19D01B5725 __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 00007F8587BE3C70 Unknown Unknown Unknown
libmpi.so.12 00007F85789E8CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F8578B88745 Unknown Unknown Unknown
libmpi.so.12 00007F8578B842F2 Unknown Unknown Unknown
libmpi.so.12 00007F857899B033 Unknown Unknown Unknown
libmpi.so.12 00007F857899D0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F857961942E 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 00007F8578109725 __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 00007F69A6674C70 Unknown Unknown Unknown
libmpi.so.12 00007F699747AE89 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F6997619745 Unknown Unknown Unknown
libmpi.so.12 00007F69976152F2 Unknown Unknown Unknown
libmpi.so.12 00007F699742C033 Unknown Unknown Unknown
libmpi.so.12 00007F699742E0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F69980AA42E 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 00007F6996B9A725 __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 00007F5E90C0CC70 Unknown Unknown Unknown
libmpi.so.12 00007F5E81A11CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F5E81BB1745 Unknown Unknown Unknown
libmpi.so.12 00007F5E81BAD2F2 Unknown Unknown Unknown
libmpi.so.12 00007F5E819C4033 Unknown Unknown Unknown
libmpi.so.12 00007F5E819C60BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F5E8264242E 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 00007F5E81132725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************