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
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
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 0.231838571632E+04 0.23184E+04 -0.69054E+04 1152 0.184E+03
DAV: 2 0.395382683664E+03 -0.19230E+04 -0.18482E+04 1164 0.583E+02
DAV: 3 -0.161667761778E+02 -0.41155E+03 -0.39100E+03 1146 0.241E+02
DAV: 4 -0.542140231491E+02 -0.38047E+02 -0.36268E+02 1224 0.803E+01
DAV: 5 -0.560055769044E+02 -0.17916E+01 -0.17727E+01 1320 0.161E+01 0.397E+01
DAV: 6 -0.906097368483E+02 -0.34604E+02 -0.36800E+02 1638 0.832E+01 0.603E+01
DAV: 7 -0.518844270173E+02 0.38725E+02 -0.23544E+02 1584 0.368E+01 0.414E+01
DAV: 8 -0.297232623247E+02 0.22161E+02 -0.60709E+01 1434 0.329E+01 0.197E+01
DAV: 9 -0.281934182676E+02 0.15298E+01 -0.21660E+01 1380 0.180E+01 0.162E+01
DAV: 10 -0.264313966028E+02 0.17620E+01 -0.10131E+01 1452 0.117E+01 0.131E+01
DAV: 11 -0.271766758272E+02 -0.74528E+00 -0.10554E+01 1782 0.108E+01 0.146E+01
DAV: 12 -0.259674555626E+02 0.12092E+01 -0.64598E+00 1692 0.881E+00 0.110E+01
DAV: 13 -0.256509429936E+02 0.31651E+00 -0.68978E+00 1620 0.654E+00 0.119E+01
DAV: 14 -0.253004030013E+02 0.35054E+00 -0.54274E+00 1272 0.312E+00 0.613E+00
DAV: 15 -0.250472261050E+02 0.25318E+00 -0.67670E-01 1428 0.266E+00 0.292E+00
DAV: 16 -0.250456912632E+02 0.15348E-02 -0.19745E-01 1500 0.169E+00 0.239E+00
DAV: 17 -0.250575562527E+02 -0.11865E-01 -0.23177E-01 1470 0.146E+00 0.274E+00
DAV: 18 -0.250181328684E+02 0.39423E-01 -0.10844E-01 1620 0.114E+00 0.104E+00
DAV: 19 -0.250189224620E+02 -0.78959E-03 -0.26078E-02 1440 0.586E-01 0.570E-01
DAV: 20 -0.250192070763E+02 -0.28461E-03 -0.67715E-03 1296 0.287E-01 0.418E-01
DAV: 21 -0.250188115484E+02 0.39553E-03 -0.40592E-03 1392 0.185E-01 0.183E-01
DAV: 22 -0.250190247762E+02 -0.21323E-03 -0.67786E-04 1284 0.122E-01 0.102E-01
DAV: 23 -0.250190738886E+02 -0.49112E-04 -0.22172E-04 1104 0.560E-02 0.833E-02
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43727"
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 00007F01F2C6EC70 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 00007F01E3194725 __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 00007F91EB35DC70 Unknown Unknown Unknown
libmpi.so.12 00007F91DC162CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F91DC302745 Unknown Unknown Unknown
libmpi.so.12 00007F91DC2FE2F2 Unknown Unknown Unknown
libmpi.so.12 00007F91DC115033 Unknown Unknown Unknown
libmpi.so.12 00007F91DC1170BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F91DCD9342E 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 00007F91DB883725 __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 00007FAC1A908C70 Unknown Unknown Unknown
libmpi.so.12 00007FAC0B70E0C2 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FAC0B8AD745 Unknown Unknown Unknown
libmpi.so.12 00007FAC0B8A92F2 Unknown Unknown Unknown
libmpi.so.12 00007FAC0B6C0033 Unknown Unknown Unknown
libmpi.so.12 00007FAC0B6C20BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FAC0C33E42E 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 00007FAC0AE2E725 __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 00007FE6574ABC70 Unknown Unknown Unknown
libmpi.so.12 00007FE6482B1119 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FE648450745 Unknown Unknown Unknown
libmpi.so.12 00007FE64844C2F2 Unknown Unknown Unknown
libmpi.so.12 00007FE648263033 Unknown Unknown Unknown
libmpi.so.12 00007FE6482650BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FE648EE142E 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 00007FE6479D1725 __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 00007F8F53EA7C70 Unknown Unknown Unknown
libmpi.so.12 00007F8F44CAD0C2 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F8F44E4C745 Unknown Unknown Unknown
libmpi.so.12 00007F8F44E482F2 Unknown Unknown Unknown
libmpi.so.12 00007F8F44C5F033 Unknown Unknown Unknown
libmpi.so.12 00007F8F44C610BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F8F458DD42E 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 00007F8F443CD725 __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 00007EFD384FBC70 Unknown Unknown Unknown
libc-2.22.so 00007EFD28AD6BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007EFD293012CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007EFD294A0745 Unknown Unknown Unknown
libmpi.so.12 00007EFD2949C2F2 Unknown Unknown Unknown
libmpi.so.12 00007EFD292B3033 Unknown Unknown Unknown
libmpi.so.12 00007EFD292B50BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007EFD29F3142E 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 00007EFD28A21725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************