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 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 2 (rank 2, local rank 2, 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 0.260317500145E+04 0.26032E+04 -0.72781E+04 1200 0.188E+03
DAV: 2 0.609247032506E+03 -0.19939E+04 -0.19174E+04 1200 0.622E+02
DAV: 3 0.172043684701E+03 -0.43720E+03 -0.41853E+03 1158 0.250E+02
DAV: 4 0.131371102721E+03 -0.40673E+02 -0.39325E+02 1212 0.850E+01
DAV: 5 0.129358489277E+03 -0.20126E+01 -0.20020E+01 1236 0.182E+01 0.590E+02
DAV: 6 0.124878004926E+03 -0.44805E+01 -0.19631E+02 1752 0.119E+02 0.349E+02
DAV: 7 -0.120661856775E+04 -0.13315E+04 -0.11338E+04 1926 0.313E+02 0.165E+02
DAV: 8 0.117475278365E+03 0.13241E+04 -0.70991E+03 1974 0.347E+02 0.232E+02
DAV: 9 0.131973051283E+03 0.14498E+02 -0.18901E+03 1314 0.193E+02 0.114E+02
DAV: 10 0.154596988305E+03 0.22624E+02 -0.25521E+02 1488 0.734E+01 0.411E+01
DAV: 11 0.166899242861E+03 0.12302E+02 -0.38312E+01 1368 0.261E+01 0.449E+01
DAV: 12 0.168710811617E+03 0.18116E+01 -0.51031E+00 1212 0.789E+00 0.438E+01
DAV: 13 0.173179195859E+03 0.44684E+01 -0.10148E+01 1632 0.880E+00 0.362E+01
DAV: 14 0.173491833904E+03 0.31264E+00 -0.55406E-01 1212 0.262E+00 0.355E+01
DAV: 15 0.175551426587E+03 0.20596E+01 -0.35167E+00 1368 0.536E+00 0.314E+01
DAV: 16 0.178505788369E+03 0.29544E+01 -0.56985E+00 1404 0.881E+00 0.367E+01
DAV: 17 0.183420375229E+03 0.49146E+01 -0.86252E+00 1536 0.165E+01 0.574E+01
CUDA Error in cuda_main.cu, line 229: uncorrectable ECC error encountered
cudaDeviceSynchronize failed in RACC0MU_GPU!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43646"
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 00007F67BE53AC70 Unknown Unknown Unknown
vasp_gpu 0000000005413E42 Unknown Unknown Unknown
vasp_gpu 00000000006DF442 Unknown Unknown Unknown
vasp_gpu 0000000000727A17 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 00007F67AEA60725 __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 00007FCECAAF1C70 Unknown Unknown Unknown
libmpi.so.12 00007FCEBB8F7002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FCEBBA96745 Unknown Unknown Unknown
libmpi.so.12 00007FCEBBA922F2 Unknown Unknown Unknown
libmpi.so.12 00007FCEBB8A9033 Unknown Unknown Unknown
libmpi.so.12 00007FCEBB8AB0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FCEBC52742E 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 00007FCEBB017725 __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 00007F190310EC70 Unknown Unknown Unknown
libmpi.so.12 00007F18F3F14E7E PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F18F40B3745 Unknown Unknown Unknown
libmpi.so.12 00007F18F40AF2F2 Unknown Unknown Unknown
libmpi.so.12 00007F18F3EC6033 Unknown Unknown Unknown
libmpi.so.12 00007F18F3EC80BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F18F4B4442E 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 00007F18F3634725 __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 00007FA6C2C63C70 Unknown Unknown Unknown
libmpi.so.12 00007FA6B3A68FE4 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FA6B3C08745 Unknown Unknown Unknown
libmpi.so.12 00007FA6B3C042F2 Unknown Unknown Unknown
libmpi.so.12 00007FA6B3A1B033 Unknown Unknown Unknown
libmpi.so.12 00007FA6B3A1D0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FA6B469942E 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 00007FA6B3189725 __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 00007FE936F64C70 Unknown Unknown Unknown
libmpi.so.12 00007FE927D6A112 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FE927F09745 Unknown Unknown Unknown
libmpi.so.12 00007FE927F052F2 Unknown Unknown Unknown
libmpi.so.12 00007FE927D1C033 Unknown Unknown Unknown
libmpi.so.12 00007FE927D1E0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FE92899A42E 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 00007FE92748A725 __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 00007F19ACB4AC70 Unknown Unknown Unknown
libmpi.so.12 00007F199D94FCFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F199DAEF745 Unknown Unknown Unknown
libmpi.so.12 00007F199DAEB2F2 Unknown Unknown Unknown
libmpi.so.12 00007F199D902033 Unknown Unknown Unknown
libmpi.so.12 00007F199D9040BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F199E58042E 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 00007F199D070725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************