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
Using device 5 (rank 5, local rank 5, 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 0.463425618066E+04 0.46343E+04 -0.77481E+04 1404 0.202E+03
DAV: 2 0.260620519341E+04 -0.20281E+04 -0.19471E+04 1236 0.685E+02
DAV: 3 0.216897439839E+04 -0.43723E+03 -0.42125E+03 1170 0.254E+02
DAV: 4 0.213005793592E+04 -0.38916E+02 -0.37702E+02 1320 0.838E+01
DAV: 5 0.212843127515E+04 -0.16267E+01 -0.16128E+01 1632 0.163E+01 0.308E+03
DAV: 6 0.220329293934E+04 0.74862E+02 -0.22708E+02 1812 0.126E+02 0.156E+03
DAV: 7 0.195631123382E+04 -0.24698E+03 -0.14447E+03 1848 0.176E+02 0.183E+02
DAV: 8 0.214667503858E+04 0.19036E+03 -0.18527E+03 1800 0.142E+02 0.452E+02
DAV: 9 0.221578401552E+04 0.69109E+02 -0.79408E+02 1644 0.103E+02 0.108E+02
DAV: 10 0.221671785943E+04 0.93384E+00 -0.21010E+02 1452 0.471E+01 0.172E+02
DAV: 11 0.218944619325E+04 -0.27272E+02 -0.19716E+02 1416 0.425E+01 0.235E+02
DAV: 12 0.221341764100E+04 0.23971E+02 -0.49021E+01 1320 0.222E+01 0.452E+01
DAV: 13 0.222336048237E+04 0.99428E+01 -0.12650E+01 1536 0.196E+01 0.444E+01
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43508"
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 00007FE30E57EC70 Unknown Unknown Unknown
vasp_gpu 000000000540E2F7 Unknown Unknown Unknown
vasp_gpu 0000000000EFD304 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 00007FE2FEAA4725 __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 00007F9979FCEC70 Unknown Unknown Unknown
libmpi.so.12 00007F996ADD40BC PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F996AF73745 Unknown Unknown Unknown
libmpi.so.12 00007F996AF6F2F2 Unknown Unknown Unknown
libmpi.so.12 00007F996AD86033 Unknown Unknown Unknown
libmpi.so.12 00007F996AD880BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F996BA0442E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F07B5C 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 00007F996A4F4725 __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 00007F4A47E80C70 Unknown Unknown Unknown
libmpi.so.12 00007F4A38C85CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F4A38E25745 Unknown Unknown Unknown
libmpi.so.12 00007F4A38E212F2 Unknown Unknown Unknown
libmpi.so.12 00007F4A38C38033 Unknown Unknown Unknown
libmpi.so.12 00007F4A38C3A0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F4A398B642E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F07B5C 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 00007F4A383A6725 __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 00007FD2AD4A3C70 Unknown Unknown Unknown
libmpi.so.12 00007FD29E2A90A2 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FD29E448745 Unknown Unknown Unknown
libmpi.so.12 00007FD29E4442F2 Unknown Unknown Unknown
libmpi.so.12 00007FD29E25B033 Unknown Unknown Unknown
libmpi.so.12 00007FD29E25D0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FD29EED942E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F07B5C 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 00007FD29D9C9725 __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 00007F0BB7B2DC70 Unknown Unknown Unknown
libmpi.so.12 00007F0BA8932CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F0BA8AD2745 Unknown Unknown Unknown
libmpi.so.12 00007F0BA8ACE2F2 Unknown Unknown Unknown
libmpi.so.12 00007F0BA88E5033 Unknown Unknown Unknown
libmpi.so.12 00007F0BA88E70BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F0BA956342E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F07B5C 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 00007F0BA8053725 __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 00007FC0E57F8C70 Unknown Unknown Unknown
libmpi.so.12 00007FC0D65FDCF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FC0D679D745 Unknown Unknown Unknown
libmpi.so.12 00007FC0D67992F2 Unknown Unknown Unknown
libmpi.so.12 00007FC0D65B0033 Unknown Unknown Unknown
libmpi.so.12 00007FC0D65B20BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FC0D722E42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F07B5C 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 00007FC0D5D1E725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************