Using device 0 (rank 0, local rank 0, local size 6) : Tesla K80
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 5 (rank 5, local rank 5, local size 6) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 6) : Tesla K80
Using device 3 (rank 3, local rank 3, 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 0.489763258513E+04 0.48976E+04 -0.74483E+04 1266 0.189E+03
DAV: 2 0.286853757620E+04 -0.20291E+04 -0.19589E+04 1164 0.621E+02
DAV: 3 0.243115564163E+04 -0.43738E+03 -0.42251E+03 1218 0.246E+02
DAV: 4 0.239439183383E+04 -0.36764E+02 -0.35681E+02 1332 0.777E+01
DAV: 5 0.239315760760E+04 -0.12342E+01 -0.12236E+01 1428 0.133E+01 0.799E+02
DAV: 6 0.242889888575E+04 0.35741E+02 -0.22327E+02 1716 0.980E+01 0.440E+02
DAV: 7 0.153404154273E+04 -0.89486E+03 -0.96960E+03 1992 0.283E+02 0.140E+02
DAV: 8 0.247014302773E+04 0.93610E+03 -0.53826E+03 1668 0.346E+02 0.182E+02
DAV: 9 0.245058900716E+04 -0.19554E+02 -0.12776E+03 1320 0.136E+02 0.767E+01
DAV: 10 0.245838375490E+04 0.77947E+01 -0.13658E+02 1356 0.462E+01 0.399E+01
DAV: 11 0.246422773026E+04 0.58440E+01 -0.14359E+01 1428 0.154E+01 0.256E+01
DAV: 12 0.246596738156E+04 0.17397E+01 -0.23897E+00 1308 0.616E+00 0.190E+01
DAV: 13 0.247025771710E+04 0.42903E+01 -0.38565E+00 1464 0.107E+01 0.139E+01
DAV: 14 0.247349094240E+04 0.32332E+01 -0.49955E+00 1476 0.130E+01 0.666E+00
DAV: 15 0.247380778005E+04 0.31684E+00 -0.30910E+00 1368 0.838E+00 0.902E+00
DAV: 16 0.247405529542E+04 0.24752E+00 -0.96909E-01 1452 0.307E+00 0.101E+01
DAV: 17 0.247417786184E+04 0.12257E+00 -0.67765E-01 1404 0.452E+00 0.368E+00
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-task43712"
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 00007F11BD711C70 Unknown Unknown Unknown
vasp_gpu 0000000005413EA0 Unknown Unknown Unknown
vasp_gpu 0000000000727A8E Unknown Unknown Unknown
vasp_gpu 0000000000EFF36D 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 00007F11ADC37725 __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 00007F9520903C70 Unknown Unknown Unknown
libmpi.so.12 00007F9511708CF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F95118A8745 Unknown Unknown Unknown
libmpi.so.12 00007F95118A42F2 Unknown Unknown Unknown
libmpi.so.12 00007F95116BB033 Unknown Unknown Unknown
libmpi.so.12 00007F95116BD0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F951233942E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007F9510E29725 __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 00007EFC5E628C70 Unknown Unknown Unknown
libmpi.so.12 00007EFC4F42E346 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007EFC4F5CD745 Unknown Unknown Unknown
libmpi.so.12 00007EFC4F5C92F2 Unknown Unknown Unknown
libmpi.so.12 00007EFC4F3E0033 Unknown Unknown Unknown
libmpi.so.12 00007EFC4F3E20BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007EFC5005E42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007EFC4EB4E725 __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 00007F8632F11C70 Unknown Unknown Unknown
libmpi.so.12 00007F8623D16CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F8623EB6745 Unknown Unknown Unknown
libmpi.so.12 00007F8623EB22F2 Unknown Unknown Unknown
libmpi.so.12 00007F8623CC9033 Unknown Unknown Unknown
libmpi.so.12 00007F8623CCB0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F862494742E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007F8623437725 __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 00007F8D5D373C70 Unknown Unknown Unknown
libmpi.so.12 00007F8D4E179E7E PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F8D4E318745 Unknown Unknown Unknown
libmpi.so.12 00007F8D4E3142F2 Unknown Unknown Unknown
libmpi.so.12 00007F8D4E12B033 Unknown Unknown Unknown
libmpi.so.12 00007F8D4E12D0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F8D4EDA942E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007F8D4D899725 __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 00007F5BBADC2C70 Unknown Unknown Unknown
libmpi.so.12 00007F5BABBC7CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F5BABD67745 Unknown Unknown Unknown
libmpi.so.12 00007F5BABD632F2 Unknown Unknown Unknown
libmpi.so.12 00007F5BABB7A033 Unknown Unknown Unknown
libmpi.so.12 00007F5BABB7C0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F5BAC7F842E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007F5BAB2E8725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************