Using device 1 (rank 1, local rank 1, 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 0 (rank 0, local rank 0, local size 6) : Tesla K80
Using device 5 (rank 5, local rank 5, local size 6) : Tesla K80
Using device 2 (rank 2, local rank 2, 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 0.285504648332E+04 0.28550E+04 -0.76570E+04 1332 0.191E+03
DAV: 2 0.941745834933E+03 -0.19133E+04 -0.18452E+04 1104 0.629E+02
DAV: 3 0.503779012334E+03 -0.43797E+03 -0.41965E+03 1356 0.243E+02
DAV: 4 0.465040540463E+03 -0.38738E+02 -0.37620E+02 1332 0.786E+01
DAV: 5 0.463524374179E+03 -0.15162E+01 -0.15022E+01 1524 0.147E+01 0.821E+02
DAV: 6 0.476788910773E+03 0.13265E+02 -0.18812E+02 1620 0.802E+01 0.423E+02
DAV: 7 -0.781353898846E+03 -0.12581E+04 -0.11601E+04 1872 0.190E+02 0.253E+02
DAV: 8 0.477109141602E+03 0.12585E+04 -0.49706E+03 1776 0.309E+02 0.125E+02
DAV: 9 0.488977205164E+03 0.11868E+02 -0.18642E+03 1296 0.172E+02 0.732E+01
DAV: 10 0.506193698549E+03 0.17216E+02 -0.33912E+02 1284 0.711E+01 0.312E+01
DAV: 11 0.520189280571E+03 0.13996E+02 -0.60839E+01 1332 0.310E+01 0.228E+01
DAV: 12 0.530738931824E+03 0.10550E+02 -0.23283E+01 1224 0.236E+01 0.159E+01
DAV: 13 0.533214539699E+03 0.24756E+01 -0.21583E+01 1344 0.121E+01 0.102E+01
DAV: 14 0.533809137608E+03 0.59460E+00 -0.36932E+00 1356 0.886E+00 0.137E+01
DAV: 15 0.533641465653E+03 -0.16767E+00 -0.42599E+00 1344 0.737E+00 0.783E+00
DAV: 16 0.533980738829E+03 0.33927E+00 -0.32751E+00 1464 0.574E+00 0.717E+00
DAV: 17 0.534336907159E+03 0.35617E+00 -0.20913E+00 1416 0.398E+00 0.541E+00
DAV: 18 0.534259265777E+03 -0.77641E-01 -0.75982E-01 1200 0.286E+00 0.622E+00
DAV: 19 0.534405865355E+03 0.14660E+00 -0.25680E-01 1428 0.202E+00 0.297E+00
DAV: 20 0.534417343961E+03 0.11479E-01 -0.60523E-02 1368 0.109E+00 0.147E+00
DAV: 21 0.534418099552E+03 0.75559E-03 -0.39037E-02 1308 0.726E-01 0.998E-01
DAV: 22 0.534420291547E+03 0.21920E-02 -0.24275E-02 1308 0.452E-01 0.414E-01
CUDA Error in cuda_main.cu, line 236: uncorrectable ECC error encountered
Failed to synchronize the device!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43186"
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 00007F13C7460C70 Unknown Unknown Unknown
vasp_gpu 0000000005413EA0 Unknown Unknown Unknown
vasp_gpu 0000000000F039DC 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 00007F13B7986725 __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 00007F47AC155C70 Unknown Unknown Unknown
libmpi.so.12 00007F479CF5AFE4 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F479D0FD243 Unknown Unknown Unknown
libmpi.so.12 00007F479CF064B8 Unknown Unknown Unknown
libmpi.so.12 00007F479CF0A6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F479DB8AFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F03ABB 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 00007F479C67B725 __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 00007F4E2FD11C70 Unknown Unknown Unknown
libmpi.so.12 00007F4E20B17020 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F4E20CBA3D0 Unknown Unknown Unknown
libmpi.so.12 00007F4E20AC2AA0 Unknown Unknown Unknown
libmpi.so.12 00007F4E20AC66E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F4E21746FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F03ABB 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 00007F4E20237725 __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 00007F1FEC690C70 Unknown Unknown Unknown
libmpi.so.12 00007F1FDD495CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F1FDD638243 Unknown Unknown Unknown
libmpi.so.12 00007F1FDD4414B8 Unknown Unknown Unknown
libmpi.so.12 00007F1FDD4456E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F1FDE0C5FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F03ABB 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 00007F1FDCBB6725 __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 00007FA168FFFC70 Unknown Unknown Unknown
libmpi.so.12 00007FA159E050C2 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FA159FA83D0 Unknown Unknown Unknown
libmpi.so.12 00007FA159DB0AA0 Unknown Unknown Unknown
libmpi.so.12 00007FA159DB46E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007FA15AA34FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F03ABB 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 00007FA159525725 __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 00007F14F78DAC70 Unknown Unknown Unknown
libc-2.22.so 00007F14E7EB5BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F14E86E02CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F14E8882243 Unknown Unknown Unknown
libmpi.so.12 00007F14E868B4B8 Unknown Unknown Unknown
libmpi.so.12 00007F14E868F6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F14E930FFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F03ABB 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 00007F14E7E00725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************