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 4 (rank 4, local rank 4, local size 6) : Tesla K80
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
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 CUFFT plans with grid size 90 x 24 x 24...
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...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.315187874287E+04 0.31519E+04 -0.77052E+04 1344 0.193E+03
DAV: 2 0.115205175213E+04 -0.19998E+04 -0.19196E+04 1128 0.656E+02
DAV: 3 0.696491317088E+03 -0.45556E+03 -0.44251E+03 1164 0.259E+02
DAV: 4 0.656714084656E+03 -0.39777E+02 -0.38766E+02 1212 0.856E+01
DAV: 5 0.654888178950E+03 -0.18259E+01 -0.18110E+01 1440 0.180E+01 0.702E+02
DAV: 6 0.706070914845E+03 0.51183E+02 -0.27666E+02 1710 0.132E+02 0.375E+02
DAV: 7 0.254715436954E+03 -0.45136E+03 -0.30436E+03 1872 0.262E+02 0.102E+02
DAV: 8 0.635121273684E+03 0.38041E+03 -0.21632E+03 1716 0.201E+02 0.140E+02
DAV: 9 0.684792691290E+03 0.49671E+02 -0.40115E+02 1428 0.797E+01 0.722E+01
DAV: 10 0.717865006152E+03 0.33072E+02 -0.90450E+01 1524 0.428E+01 0.390E+01
DAV: 11 0.728010127630E+03 0.10145E+02 -0.50299E+01 1512 0.265E+01 0.406E+01
DAV: 12 0.741871554400E+03 0.13861E+02 -0.67037E+01 1596 0.392E+01 0.239E+01
DAV: 13 0.744091347333E+03 0.22198E+01 -0.60194E+01 1260 0.132E+01 0.194E+01
DAV: 14 0.745034625126E+03 0.94328E+00 -0.22475E+00 1626 0.934E+00 0.184E+01
DAV: 15 0.746269830285E+03 0.12352E+01 -0.26978E+00 1632 0.706E+00 0.157E+01
DAV: 16 0.746778764618E+03 0.50893E+00 -0.99295E-01 1368 0.307E+00 0.115E+01
DAV: 17 0.745961308359E+03 -0.81746E+00 -0.24190E+00 1584 0.496E+00 0.177E+01
DAV: 18 0.746741857852E+03 0.78055E+00 -0.15540E+01 1596 0.502E+00 0.653E+00
DAV: 19 0.746556849850E+03 -0.18501E+00 -0.18110E+00 1404 0.438E+00 0.113E+01
DAV: 20 0.746666499218E+03 0.10965E+00 -0.12996E-01 1272 0.160E+00 0.106E+01
DAV: 21 0.746853593356E+03 0.18709E+00 -0.35888E-02 1416 0.100E+00 0.898E+00
DAV: 22 0.746699914446E+03 -0.15368E+00 -0.37803E-01 1692 0.382E+00 0.167E+01
DAV: 23 0.747048002732E+03 0.34809E+00 -0.18302E-01 1212 0.129E+00 0.144E+01
DAV: 24 0.747214944519E+03 0.16694E+00 -0.55603E-02 1716 0.865E-01 0.124E+01
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43219"
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 00007F065CC57C70 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 00007F064D17D725 __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 00007FCE3B24AC70 Unknown Unknown Unknown
libmpi.so.12 00007FCE2C050002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FCE2C1EF745 Unknown Unknown Unknown
libmpi.so.12 00007FCE2C1EB2F2 Unknown Unknown Unknown
libmpi.so.12 00007FCE2C002033 Unknown Unknown Unknown
libmpi.so.12 00007FCE2C0040BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FCE2CC8042E 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 00007FCE2B770725 __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 00007F05165C4C70 Unknown Unknown Unknown
libmpi.so.12 00007F05073CA0B6 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F0507569745 Unknown Unknown Unknown
libmpi.so.12 00007F05075652F2 Unknown Unknown Unknown
libmpi.so.12 00007F050737C033 Unknown Unknown Unknown
libmpi.so.12 00007F050737E0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F0507FFA42E 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 00007F0506AEA725 __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 00007F5F9435EC70 Unknown Unknown Unknown
libmpi.so.12 00007F5F85163CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F5F85303745 Unknown Unknown Unknown
libmpi.so.12 00007F5F852FF2F2 Unknown Unknown Unknown
libmpi.so.12 00007F5F85116033 Unknown Unknown Unknown
libmpi.so.12 00007F5F851180BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F5F85D9442E 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 00007F5F84884725 __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 00007F06DCF71C70 Unknown Unknown Unknown
libmpi.so.12 00007F06CDD77E89 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F06CDF16745 Unknown Unknown Unknown
libmpi.so.12 00007F06CDF122F2 Unknown Unknown Unknown
libmpi.so.12 00007F06CDD29033 Unknown Unknown Unknown
libmpi.so.12 00007F06CDD2B0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F06CE9A742E 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 00007F06CD497725 __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 00007F46730AEC70 Unknown Unknown Unknown
libc-2.22.so 00007F4663689BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F4663EB42CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F4664053745 Unknown Unknown Unknown
libmpi.so.12 00007F466404F2F2 Unknown Unknown Unknown
libmpi.so.12 00007F4663E66033 Unknown Unknown Unknown
libmpi.so.12 00007F4663E680BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F4664AE442E 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 00007F46635D4725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************