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
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 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 0.233437087175E+04 0.23344E+04 -0.70190E+04 1140 0.185E+03
DAV: 2 0.416005013753E+03 -0.19184E+04 -0.18490E+04 1128 0.590E+02
DAV: 3 -0.285822113077E+01 -0.41886E+03 -0.39777E+03 1176 0.239E+02
DAV: 4 -0.405397810500E+02 -0.37682E+02 -0.36240E+02 1212 0.799E+01
DAV: 5 -0.423376811595E+02 -0.17979E+01 -0.17795E+01 1452 0.162E+01 0.314E+01
DAV: 6 -0.150375147888E+03 -0.10804E+03 -0.53038E+02 1860 0.955E+01 0.686E+01
DAV: 7 -0.135789201917E+02 0.13680E+03 -0.27401E+02 1776 0.598E+01 0.277E+01
DAV: 8 -0.170661786238E+02 -0.34873E+01 -0.10522E+02 1404 0.265E+01 0.159E+01
DAV: 9 -0.178550056732E+02 -0.78883E+00 -0.38056E+01 1368 0.145E+01 0.149E+01
DAV: 10 -0.158694748886E+02 0.19855E+01 -0.91131E+00 1464 0.104E+01 0.107E+01
DAV: 11 -0.150767819974E+02 0.79269E+00 -0.32704E+00 1656 0.973E+00 0.964E+00
DAV: 12 -0.152735857403E+02 -0.19680E+00 -0.49277E+00 1512 0.686E+00 0.107E+01
DAV: 13 -0.145494874346E+02 0.72410E+00 -0.90066E-01 1584 0.455E+00 0.479E+00
DAV: 14 -0.145770999367E+02 -0.27613E-01 -0.14575E+00 1248 0.233E+00 0.439E+00
DAV: 15 -0.145236969498E+02 0.53403E-01 -0.43493E-01 1368 0.211E+00 0.175E+00
DAV: 16 -0.145267656901E+02 -0.30687E-02 -0.40198E-02 1620 0.889E-01 0.175E+00
DAV: 17 -0.145153310441E+02 0.11435E-01 -0.47202E-02 1308 0.602E-01 0.621E-01
DAV: 18 -0.145178310670E+02 -0.25000E-02 -0.10008E-02 1524 0.459E-01 0.521E-01
DAV: 19 -0.145179990099E+02 -0.16794E-03 -0.99054E-03 1608 0.296E-01 0.597E-01
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43269"
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 00007F5046C3AC70 Unknown Unknown Unknown
vasp_gpu 000000000540E3EB Unknown Unknown Unknown
vasp_gpu 0000000000F008ED 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 00007F5037160725 __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 00007F1042FB5C70 Unknown Unknown Unknown
libmpi.so.12 00007F1033DBACF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F1033F5E3D0 Unknown Unknown Unknown
libmpi.so.12 00007F1033D66AA0 Unknown Unknown Unknown
libmpi.so.12 00007F1033D6A6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F10349EAFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F00C74 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 00007F10334DB725 __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 00007F252F7B9C70 Unknown Unknown Unknown
libmpi.so.12 00007F25205BECF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F2520761243 Unknown Unknown Unknown
libmpi.so.12 00007F252056A4B8 Unknown Unknown Unknown
libmpi.so.12 00007F252056E6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F25211EEFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F00C74 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 00007F251FCDF725 __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 00007F6E11BCAC70 Unknown Unknown Unknown
libmpi.so.12 00007F6E029D00C2 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F6E02B733D0 Unknown Unknown Unknown
libmpi.so.12 00007F6E0297BAA0 Unknown Unknown Unknown
libmpi.so.12 00007F6E0297F6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F6E035FFFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F00C74 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 00007F6E020F0725 __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 00007FE8D4AAFC70 Unknown Unknown Unknown
libmpi.so.12 00007FE8C58B4CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FE8C5A57243 Unknown Unknown Unknown
libmpi.so.12 00007FE8C58604B8 Unknown Unknown Unknown
libmpi.so.12 00007FE8C58646E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007FE8C64E4FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F00C74 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 00007FE8C4FD5725 __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 00007FA14E548C70 Unknown Unknown Unknown
libc-2.22.so 00007FA13EB23BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007FA13F34E2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FA13F4F0243 Unknown Unknown Unknown
libmpi.so.12 00007FA13F2F94B8 Unknown Unknown Unknown
libmpi.so.12 00007FA13F2FD6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007FA13FF7DFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F00C74 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 00007FA13EA6E725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************