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 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 1 (rank 1, local rank 1, 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 0.236470010990E+04 0.23647E+04 -0.68819E+04 1158 0.184E+03
DAV: 2 0.441686686137E+03 -0.19230E+04 -0.18478E+04 1140 0.594E+02
DAV: 3 0.197755295721E+01 -0.43971E+03 -0.41626E+03 1206 0.246E+02
DAV: 4 -0.397459641621E+02 -0.41724E+02 -0.40029E+02 1212 0.839E+01
DAV: 5 -0.413983530318E+02 -0.16524E+01 -0.16421E+01 1236 0.164E+01 0.891E+01
DAV: 6 -0.595572127216E+02 -0.18159E+02 -0.13393E+02 1650 0.889E+01 0.695E+01
DAV: 7 -0.894706156180E+02 -0.29913E+02 -0.28430E+02 1476 0.485E+01 0.537E+01
DAV: 8 -0.605716083850E+02 0.28899E+02 -0.35619E+02 1620 0.612E+01 0.506E+01
DAV: 9 -0.206356857240E+02 0.39936E+02 -0.54036E+01 1500 0.442E+01 0.288E+01
DAV: 10 -0.934702639693E+01 0.11289E+02 -0.39221E+01 1548 0.249E+01 0.217E+01
DAV: 11 -0.573527391189E+01 0.36118E+01 -0.12895E+01 1464 0.136E+01 0.141E+01
DAV: 12 -0.508017175888E+01 0.65510E+00 -0.48790E+00 1380 0.720E+00 0.119E+01
DAV: 13 -0.452436341134E+01 0.55581E+00 -0.15967E+00 1548 0.519E+00 0.805E+00
DAV: 14 -0.454448953556E+01 -0.20126E-01 -0.13352E+00 1536 0.452E+00 0.794E+00
DAV: 15 -0.440040696895E+01 0.14408E+00 -0.15507E+00 1350 0.401E+00 0.794E+00
DAV: 16 -0.437044987781E+01 0.29957E-01 -0.27438E+00 1524 0.405E+00 0.894E+00
DAV: 17 -0.401400231473E+01 0.35645E+00 -0.16473E+00 1440 0.293E+00 0.301E+00
DAV: 18 -0.400465631478E+01 0.93460E-02 -0.22087E-01 1560 0.182E+00 0.196E+00
DAV: 19 -0.398869849965E+01 0.15958E-01 -0.49827E-02 1224 0.709E-01 0.630E-01
DAV: 20 -0.399531448670E+01 -0.66160E-02 -0.15326E-02 1344 0.462E-01 0.624E-01
DAV: 21 -0.399617796170E+01 -0.86348E-03 -0.13176E-02 1620 0.446E-01 0.842E-01
DAV: 22 -0.399408997811E+01 0.20880E-02 -0.14014E-02 1572 0.269E-01 0.357E-01
CUDA Error in hamil.cu, line 204: uncorrectable ECC error encountered
Failed to copy from device to host!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43183"
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 00007FCD49368C70 Unknown Unknown Unknown
vasp_gpu 0000000005402F41 Unknown Unknown Unknown
vasp_gpu 000000000072723F Unknown Unknown Unknown
vasp_gpu 0000000000EFEBA9 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 00007FCD3988E725 __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 00007F040DAA1C70 Unknown Unknown Unknown
libmpi.so.12 00007F03FE8A6CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F03FEA46745 Unknown Unknown Unknown
libmpi.so.12 00007F03FEA422F2 Unknown Unknown Unknown
libmpi.so.12 00007F03FE859033 Unknown Unknown Unknown
libmpi.so.12 00007F03FE85B0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F03FF4D742E 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 00007F03FDFC7725 __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 00007FDAB3302C70 Unknown Unknown Unknown
libmpi.so.12 00007FDAA4107CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FDAA42A7745 Unknown Unknown Unknown
libmpi.so.12 00007FDAA42A32F2 Unknown Unknown Unknown
libmpi.so.12 00007FDAA40BA033 Unknown Unknown Unknown
libmpi.so.12 00007FDAA40BC0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FDAA4D3842E 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 00007FDAA3828725 __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 00007FB69CF29C70 Unknown Unknown Unknown
libmpi.so.12 00007FB68DD2ECFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FB68DECE745 Unknown Unknown Unknown
libmpi.so.12 00007FB68DECA2F2 Unknown Unknown Unknown
libmpi.so.12 00007FB68DCE1033 Unknown Unknown Unknown
libmpi.so.12 00007FB68DCE30BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FB68E95F42E 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 00007FB68D44F725 __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 00007F9150C1AC70 Unknown Unknown Unknown
libmpi.so.12 00007F9141A1FCEE PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F9141BBF745 Unknown Unknown Unknown
libmpi.so.12 00007F9141BBB2F2 Unknown Unknown Unknown
libmpi.so.12 00007F91419D2033 Unknown Unknown Unknown
libmpi.so.12 00007F91419D40BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F914265042E 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 00007F9141140725 __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 00007F9AA894AC70 Unknown Unknown Unknown
libmpi.so.12 00007F9A9974FCF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F9A998EF745 Unknown Unknown Unknown
libmpi.so.12 00007F9A998EB2F2 Unknown Unknown Unknown
libmpi.so.12 00007F9A99702033 Unknown Unknown Unknown
libmpi.so.12 00007F9A997040BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F9A9A38042E 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 00007F9A98E70725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************