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 3 (rank 3, local rank 3, local size 6) : Tesla K80
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
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 0.675024915419E+04 0.67502E+04 -0.73728E+04 1266 0.200E+03
DAV: 2 0.455618008820E+04 -0.21941E+04 -0.21244E+04 1248 0.655E+02
DAV: 3 0.409099792882E+04 -0.46518E+03 -0.44667E+03 1158 0.261E+02
DAV: 4 0.404893774170E+04 -0.42060E+02 -0.40336E+02 1200 0.849E+01
DAV: 5 0.404680468876E+04 -0.21331E+01 -0.21035E+01 1416 0.180E+01 0.367E+03
DAV: 6 0.411802897254E+04 0.71224E+02 -0.14124E+02 1488 0.758E+01 0.213E+03
DAV: 7 0.344316535899E+04 -0.67486E+03 -0.49882E+03 1968 0.176E+02 0.246E+02
DAV: 8 0.416166053959E+04 0.71850E+03 -0.64463E+03 2022 0.299E+02 0.842E+02
DAV: 9 0.414794524861E+04 -0.13715E+02 -0.18628E+03 1512 0.195E+02 0.240E+02
DAV: 10 0.412652711946E+04 -0.21418E+02 -0.33758E+02 1344 0.642E+01 0.263E+02
DAV: 11 0.412122491489E+04 -0.53022E+01 -0.16734E+02 1572 0.366E+01 0.191E+02
DAV: 12 0.412619311309E+04 0.49682E+01 -0.23020E+01 1440 0.235E+01 0.102E+02
DAV: 13 0.412713332863E+04 0.94022E+00 -0.36703E+00 1404 0.840E+00 0.845E+01
DAV: 14 0.413166688264E+04 0.45336E+01 -0.23631E+01 1668 0.134E+01 0.490E+01
DAV: 15 0.413777970977E+04 0.61128E+01 -0.61454E+00 1452 0.140E+01 0.323E+01
DAV: 16 0.413928662063E+04 0.15069E+01 -0.11399E+01 1656 0.958E+00 0.427E+01
DAV: 17 0.414169134500E+04 0.24047E+01 -0.10728E+00 1416 0.524E+00 0.387E+01
DAV: 18 0.414371350783E+04 0.20222E+01 -0.24840E+00 1500 0.616E+00 0.305E+01
DAV: 19 0.414284485472E+04 -0.86865E+00 -0.34573E+00 1560 0.420E+00 0.195E+01
DAV: 20 0.414450764030E+04 0.16628E+01 -0.51475E+00 1584 0.857E+00 0.150E+01
DAV: 21 0.414397718193E+04 -0.53046E+00 -0.38671E+00 1488 0.458E+00 0.155E+01
DAV: 22 0.414468071811E+04 0.70354E+00 -0.91409E-01 1326 0.267E+00 0.962E+00
DAV: 23 0.414460284695E+04 -0.77871E-01 -0.17720E+00 1512 0.270E+00 0.731E+00
DAV: 24 0.414452366936E+04 -0.79178E-01 -0.11685E-01 1116 0.112E+00 0.759E+00
DAV: 25 0.414457206975E+04 0.48400E-01 -0.77707E-02 1704 0.675E-01 0.761E+00
DAV: 26 0.414460912208E+04 0.37052E-01 -0.91901E-02 1452 0.638E-01 0.716E+00
DAV: 27 0.414470660654E+04 0.97484E-01 -0.17398E-01 1512 0.121E+00 0.826E+00
DAV: 28 0.414474569926E+04 0.39093E-01 -0.52345E-02 1236 0.605E-01 0.886E+00
DAV: 29 0.414469701862E+04 -0.48681E-01 -0.47468E-02 1476 0.671E-01 0.632E+00
DAV: 30 0.414473662165E+04 0.39603E-01 -0.12181E-02 1308 0.373E-01 0.441E+00
DAV: 31 0.414476794111E+04 0.31319E-01 -0.31192E-02 1512 0.389E-01 0.277E+00
DAV: 32 0.414476788000E+04 -0.61110E-04 -0.11184E-02 1344 0.248E-01 0.209E+00
DAV: 33 0.414476750457E+04 -0.37543E-03 -0.62422E-03 1572 0.273E-01 0.980E-01
DAV: 34 0.414476630163E+04 -0.12029E-02 -0.34895E-03 1320 0.184E-01 0.539E-01
CUDA Error in cuda_blas.cu, line 319: uncorrectable ECC error encountered
Failed to copy from host to device!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43307"
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 00007F0B78566C70 Unknown Unknown Unknown
vasp_gpu 000000000540F07E Unknown Unknown Unknown
vasp_gpu 0000000000F02EF9 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 00007F0B68A8C725 __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 00007FCEDD643C70 Unknown Unknown Unknown
libmpi.so.12 00007FCECE448CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FCECE5E8745 Unknown Unknown Unknown
libmpi.so.12 00007FCECE5E42F2 Unknown Unknown Unknown
libmpi.so.12 00007FCECE3FB033 Unknown Unknown Unknown
libmpi.so.12 00007FCECE3FD0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FCECF07942E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007FCECDB69725 __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 00007F00098FDC70 Unknown Unknown Unknown
libmpi.so.12 00007EFFFA703002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007EFFFA8A2745 Unknown Unknown Unknown
libmpi.so.12 00007EFFFA89E2F2 Unknown Unknown Unknown
libmpi.so.12 00007EFFFA6B5033 Unknown Unknown Unknown
libmpi.so.12 00007EFFFA6B70BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007EFFFB33342E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007EFFF9E23725 __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 00007F86521ABC70 Unknown Unknown Unknown
libmpi.so.12 00007F8642FB1E89 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F8643150745 Unknown Unknown Unknown
libmpi.so.12 00007F864314C2F2 Unknown Unknown Unknown
libmpi.so.12 00007F8642F63033 Unknown Unknown Unknown
libmpi.so.12 00007F8642F650BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F8643BE142E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007F86426D1725 __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 00007F0B27B0CC70 Unknown Unknown Unknown
libmpi.so.12 00007F0B18911CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F0B18AB1745 Unknown Unknown Unknown
libmpi.so.12 00007F0B18AAD2F2 Unknown Unknown Unknown
libmpi.so.12 00007F0B188C4033 Unknown Unknown Unknown
libmpi.so.12 00007F0B188C60BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F0B1954242E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007F0B18032725 __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 00007F7FD9CFAC70 Unknown Unknown Unknown
libc-2.22.so 00007F7FCA2D5BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F7FCAB002CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F7FCAC9F745 Unknown Unknown Unknown
libmpi.so.12 00007F7FCAC9B2F2 Unknown Unknown Unknown
libmpi.so.12 00007F7FCAAB2033 Unknown Unknown Unknown
libmpi.so.12 00007F7FCAAB40BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F7FCB73042E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007F7FCA220725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************