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
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 1 (rank 1, local rank 1, 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 0.298858637124E+04 0.29886E+04 -0.76143E+04 1266 0.190E+03
DAV: 2 0.870537668056E+03 -0.21180E+04 -0.20416E+04 1176 0.634E+02
DAV: 3 0.404606508833E+03 -0.46593E+03 -0.45440E+03 1212 0.262E+02
DAV: 4 0.361154225289E+03 -0.43452E+02 -0.41767E+02 1260 0.867E+01
DAV: 5 0.359265266027E+03 -0.18890E+01 -0.18709E+01 1320 0.178E+01 0.423E+02
DAV: 6 0.421081437408E+03 0.61816E+02 -0.20326E+02 1668 0.125E+02 0.248E+02
DAV: 7 0.736290008470E+02 -0.34745E+03 -0.29368E+03 1800 0.172E+02 0.928E+01
DAV: 8 0.404974784839E+03 0.33135E+03 -0.21803E+03 1764 0.151E+02 0.101E+02
DAV: 9 0.419986369884E+03 0.15012E+02 -0.52837E+02 1476 0.842E+01 0.453E+01
DAV: 10 0.429631570234E+03 0.96452E+01 -0.72318E+01 1452 0.330E+01 0.340E+01
DAV: 11 0.438905211056E+03 0.92736E+01 -0.20395E+01 1392 0.159E+01 0.292E+01
DAV: 12 0.443113460761E+03 0.42082E+01 -0.77902E+00 1392 0.999E+00 0.212E+01
DAV: 13 0.443770823346E+03 0.65736E+00 -0.79769E+00 1488 0.886E+00 0.209E+01
DAV: 14 0.442904467683E+03 -0.86636E+00 -0.27442E+01 1416 0.592E+00 0.210E+01
DAV: 15 0.442283126955E+03 -0.62134E+00 -0.26831E+00 1428 0.523E+00 0.124E+01
DAV: 16 0.443503415650E+03 0.12203E+01 -0.12050E+00 1572 0.426E+00 0.881E+00
DAV: 17 0.444965962186E+03 0.14625E+01 -0.15510E+00 1512 0.372E+00 0.830E+00
DAV: 18 0.444970354136E+03 0.43919E-02 -0.14641E-01 1248 0.960E-01 0.748E+00
DAV: 19 0.444908594109E+03 -0.61760E-01 -0.13803E-01 1308 0.111E+00 0.524E+00
DAV: 20 0.445044539606E+03 0.13595E+00 -0.21196E-01 1548 0.181E+00 0.249E+00
DAV: 21 0.445058814329E+03 0.14275E-01 -0.10036E-01 1332 0.866E-01 0.128E+00
DAV: 22 0.445059939471E+03 0.11251E-02 -0.84056E-03 1212 0.325E-01 0.148E+00
DAV: 23 0.445055513059E+03 -0.44264E-02 -0.45553E-02 1356 0.426E-01 0.183E+00
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43724"
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 00007F8AAA17CC70 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 00007F8A9A6A2725 __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 00007F0EEA939C70 Unknown Unknown Unknown
libmpi.so.12 00007F0EDB73ECFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F0EDB8DE745 Unknown Unknown Unknown
libmpi.so.12 00007F0EDB8DA2F2 Unknown Unknown Unknown
libmpi.so.12 00007F0EDB6F1033 Unknown Unknown Unknown
libmpi.so.12 00007F0EDB6F30BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F0EDC36F42E 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 00007F0EDAE5F725 __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 00007F66B587DC70 Unknown Unknown Unknown
libmpi.so.12 00007F66A6682FE4 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F66A6822745 Unknown Unknown Unknown
libmpi.so.12 00007F66A681E2F2 Unknown Unknown Unknown
libmpi.so.12 00007F66A6635033 Unknown Unknown Unknown
libmpi.so.12 00007F66A66370BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F66A72B342E 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 00007F66A5DA3725 __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 00007F3BD19E1C70 Unknown Unknown Unknown
libmpi.so.12 00007F3BC27E6CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F3BC2986745 Unknown Unknown Unknown
libmpi.so.12 00007F3BC29822F2 Unknown Unknown Unknown
libmpi.so.12 00007F3BC2799033 Unknown Unknown Unknown
libmpi.so.12 00007F3BC279B0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F3BC341742E 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 00007F3BC1F07725 __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 00007F3623647C70 Unknown Unknown Unknown
libmpi.so.12 00007F361444D346 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F36145EC745 Unknown Unknown Unknown
libmpi.so.12 00007F36145E82F2 Unknown Unknown Unknown
libmpi.so.12 00007F36143FF033 Unknown Unknown Unknown
libmpi.so.12 00007F36144010BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F361507D42E 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 00007F3613B6D725 __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 00007F29D266BC70 Unknown Unknown Unknown
libc-2.22.so 00007F29C2C46BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F29C34712CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F29C3610745 Unknown Unknown Unknown
libmpi.so.12 00007F29C360C2F2 Unknown Unknown Unknown
libmpi.so.12 00007F29C3423033 Unknown Unknown Unknown
libmpi.so.12 00007F29C34250BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F29C40A142E 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 00007F29C2B91725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************