Using device 4 (rank 4, local rank 4, 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 1 (rank 1, local rank 1, 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 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 0.372484214967E+04 0.37248E+04 -0.82787E+04 1464 0.202E+03
DAV: 2 0.151218581635E+04 -0.22127E+04 -0.21214E+04 1152 0.689E+02
DAV: 3 0.102603296721E+04 -0.48615E+03 -0.47398E+03 1284 0.268E+02
DAV: 4 0.980860348783E+03 -0.45173E+02 -0.43941E+02 1428 0.883E+01
DAV: 5 0.978842779671E+03 -0.20176E+01 -0.19655E+01 1512 0.181E+01 0.145E+03
DAV: 6 0.109143972324E+04 0.11260E+03 -0.22210E+02 1812 0.166E+02 0.775E+02
DAV: 7 0.769681403519E+03 -0.32176E+03 -0.20881E+03 1758 0.176E+02 0.170E+02
DAV: 8 0.104931676084E+04 0.27964E+03 -0.28676E+03 1776 0.181E+02 0.198E+02
DAV: 9 0.109313082831E+04 0.43814E+02 -0.80793E+02 1368 0.121E+02 0.595E+01
DAV: 10 0.109446778812E+04 0.13370E+01 -0.19870E+02 1488 0.760E+01 0.548E+01
DAV: 11 0.110334575218E+04 0.88780E+01 -0.11037E+02 1512 0.392E+01 0.437E+01
DAV: 12 0.110629739843E+04 0.29516E+01 -0.11962E+01 1368 0.146E+01 0.357E+01
DAV: 13 0.110712806189E+04 0.83066E+00 -0.73691E+00 1656 0.892E+00 0.300E+01
DAV: 14 0.110980151570E+04 0.26735E+01 -0.95247E+00 1596 0.180E+01 0.234E+01
DAV: 15 0.111047067661E+04 0.66916E+00 -0.12098E+01 1512 0.109E+01 0.136E+01
DAV: 16 0.111101877757E+04 0.54810E+00 -0.45814E+00 1572 0.649E+00 0.101E+01
DAV: 17 0.111068530717E+04 -0.33347E+00 -0.83195E+00 1608 0.783E+00 0.843E+00
DAV: 18 0.111090051690E+04 0.21521E+00 -0.37216E-01 1266 0.272E+00 0.756E+00
DAV: 19 0.111142207969E+04 0.52156E+00 -0.44617E-01 1596 0.300E+00 0.484E+00
DAV: 20 0.111146389833E+04 0.41819E-01 -0.10801E-01 1284 0.132E+00 0.320E+00
DAV: 21 0.111149686305E+04 0.32965E-01 -0.56652E-02 1632 0.724E-01 0.219E+00
CUDA Error in cuda_mem.cu, line 192: uncorrectable ECC error encountered
Failed to free device memory!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43138"
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 00007FA1C2B0FC70 Unknown Unknown Unknown
vasp_gpu 0000000005412C05 Unknown Unknown Unknown
vasp_gpu 0000000000F07782 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 00007FA1B3035725 __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 00007F649B0C7C70 Unknown Unknown Unknown
libmpi.so.12 00007F648BECCCEE PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F648C06C745 Unknown Unknown Unknown
libmpi.so.12 00007F648C0682F2 Unknown Unknown Unknown
libmpi.so.12 00007F648BE7F033 Unknown Unknown Unknown
libmpi.so.12 00007F648BE810BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F648CAFD42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F0801E 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 00007F648B5ED725 __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 00007F75F0713C70 Unknown Unknown Unknown
libmpi.so.12 00007F75E1518CF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F75E16B8745 Unknown Unknown Unknown
libmpi.so.12 00007F75E16B42F2 Unknown Unknown Unknown
libmpi.so.12 00007F75E14CB033 Unknown Unknown Unknown
libmpi.so.12 00007F75E14CD0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F75E214942E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F0801E 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 00007F75E0C39725 __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 00007F6DFD6C5C70 Unknown Unknown Unknown
libmpi.so.12 00007F6DEE4CB0A2 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F6DEE66A745 Unknown Unknown Unknown
libmpi.so.12 00007F6DEE6662F2 Unknown Unknown Unknown
libmpi.so.12 00007F6DEE47D033 Unknown Unknown Unknown
libmpi.so.12 00007F6DEE47F0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F6DEF0FB42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F0801E 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 00007F6DEDBEB725 __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 00007F3B0F060C70 Unknown Unknown Unknown
libmpi.so.12 00007F3AFFE65D01 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F3B00005745 Unknown Unknown Unknown
libmpi.so.12 00007F3B000012F2 Unknown Unknown Unknown
libmpi.so.12 00007F3AFFE18033 Unknown Unknown Unknown
libmpi.so.12 00007F3AFFE1A0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F3B00A9642E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F0801E 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 00007F3AFF586725 __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 00007FB1E0948C70 Unknown Unknown Unknown
libc-2.22.so 00007FB1D0F23BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007FB1D174E2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FB1D18ED745 Unknown Unknown Unknown
libmpi.so.12 00007FB1D18E92F2 Unknown Unknown Unknown
libmpi.so.12 00007FB1D1700033 Unknown Unknown Unknown
libmpi.so.12 00007FB1D17020BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FB1D237E42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F0801E 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 00007FB1D0E6E725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************