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 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 0.296465512971E+04 0.29647E+04 -0.75348E+04 1302 0.197E+03
DAV: 2 0.807460956773E+03 -0.21572E+04 -0.20659E+04 1200 0.667E+02
DAV: 3 0.348411957605E+03 -0.45905E+03 -0.44691E+03 1146 0.261E+02
DAV: 4 0.308926046447E+03 -0.39486E+02 -0.38727E+02 1284 0.873E+01
DAV: 5 0.307232648059E+03 -0.16934E+01 -0.16898E+01 1392 0.171E+01 0.748E+02
DAV: 6 0.348521153731E+03 0.41289E+02 -0.18051E+02 1500 0.103E+02 0.465E+02
DAV: 7 0.118219327685E+02 -0.33670E+03 -0.21988E+03 1800 0.120E+02 0.984E+01
DAV: 8 0.223135245514E+03 0.21131E+03 -0.21828E+03 1722 0.110E+02 0.303E+02
DAV: 9 0.338941552813E+03 0.11581E+03 -0.10718E+03 1464 0.891E+01 0.120E+02
DAV: 10 0.354104841891E+03 0.15163E+02 -0.22513E+02 1488 0.584E+01 0.256E+01
DAV: 11 0.358744736317E+03 0.46399E+01 -0.61456E+01 1464 0.277E+01 0.283E+01
DAV: 12 0.368248328529E+03 0.95036E+01 -0.88438E+00 1464 0.143E+01 0.217E+01
DAV: 13 0.354760535044E+03 -0.13488E+02 -0.48623E+01 1416 0.288E+01 0.517E+01
DAV: 14 0.373696973780E+03 0.18936E+02 -0.29223E+01 1332 0.130E+01 0.234E+01
DAV: 15 0.372863737744E+03 -0.83324E+00 -0.10979E+01 1440 0.667E+00 0.234E+01
DAV: 16 0.372716157526E+03 -0.14758E+00 -0.29547E+00 1560 0.569E+00 0.176E+01
DAV: 17 0.373774281219E+03 0.10581E+01 -0.18356E+00 1560 0.495E+00 0.933E+00
DAV: 18 0.373786868149E+03 0.12587E-01 -0.58428E-01 1392 0.333E+00 0.118E+01
DAV: 19 0.374112393083E+03 0.32552E+00 -0.51197E-01 1344 0.169E+00 0.142E+01
DAV: 20 0.374212604244E+03 0.10021E+00 -0.62793E-02 1452 0.117E+00 0.124E+01
DAV: 21 0.374438252230E+03 0.22565E+00 -0.37888E-01 1464 0.970E-01 0.786E+00
DAV: 22 0.374558645712E+03 0.12039E+00 -0.53618E-02 1416 0.780E-01 0.531E+00
DAV: 23 0.374425444681E+03 -0.13320E+00 -0.26897E-01 1476 0.101E+00 0.885E+00
CUDA Error in cuda_blas.cu, line 284: uncorrectable ECC error encountered
Failed to copy from host to device!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43134"
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 00007FB11CE1BC70 Unknown Unknown Unknown
vasp_gpu 000000000540EE70 Unknown Unknown Unknown
vasp_gpu 0000000000F02CF4 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 00007FB10D341725 __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 00007F1F86987C70 Unknown Unknown Unknown
libmpi.so.12 00007F1F7778CCFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F1F7792C745 Unknown Unknown Unknown
libmpi.so.12 00007F1F779282F2 Unknown Unknown Unknown
libmpi.so.12 00007F1F7773F033 Unknown Unknown Unknown
libmpi.so.12 00007F1F777410BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F1F783BD42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007F1F76EAD725 __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 00007F0CEC4AAC70 Unknown Unknown Unknown
libmpi.so.12 00007F0CDD2B00C2 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F0CDD44F745 Unknown Unknown Unknown
libmpi.so.12 00007F0CDD44B2F2 Unknown Unknown Unknown
libmpi.so.12 00007F0CDD262033 Unknown Unknown Unknown
libmpi.so.12 00007F0CDD2640BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F0CDDEE042E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007F0CDC9D0725 __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 00007F5745685C70 Unknown Unknown Unknown
libc-2.22.so 00007F5735C60BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F573648B2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F573662A745 Unknown Unknown Unknown
libmpi.so.12 00007F57366262F2 Unknown Unknown Unknown
libmpi.so.12 00007F573643D033 Unknown Unknown Unknown
libmpi.so.12 00007F573643F0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F57370BB42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007F5735BAB725 __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 00007FF890541C70 Unknown Unknown Unknown
libmpi.so.12 00007FF8813470C2 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FF8814E6745 Unknown Unknown Unknown
libmpi.so.12 00007FF8814E22F2 Unknown Unknown Unknown
libmpi.so.12 00007FF8812F9033 Unknown Unknown Unknown
libmpi.so.12 00007FF8812FB0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FF881F7742E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007FF880A67725 __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 00007F4B2C1DCC70 Unknown Unknown Unknown
libc-2.22.so 00007F4B1C7B7BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F4B1CFE22CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F4B1D181745 Unknown Unknown Unknown
libmpi.so.12 00007F4B1D17D2F2 Unknown Unknown Unknown
libmpi.so.12 00007F4B1CF94033 Unknown Unknown Unknown
libmpi.so.12 00007F4B1CF960BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F4B1DC1242E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007F4B1C702725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************