Using device 1 (rank 1, local rank 1, local size 6) : Tesla K80
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 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 5 (rank 5, local rank 5, 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!
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 0.235437335348E+04 0.23544E+04 -0.68913E+04 1128 0.184E+03
DAV: 2 0.387310855477E+03 -0.19671E+04 -0.18986E+04 1164 0.585E+02
DAV: 3 -0.346576981263E+02 -0.42197E+03 -0.39972E+03 1176 0.239E+02
DAV: 4 -0.752488932811E+02 -0.40591E+02 -0.38206E+02 1176 0.802E+01
DAV: 5 -0.771336366120E+02 -0.18847E+01 -0.18646E+01 1368 0.164E+01 0.317E+01
DAV: 6 -0.908254061062E+02 -0.13692E+02 -0.14517E+02 1524 0.694E+01 0.428E+01
DAV: 7 -0.713719812097E+02 0.19453E+02 -0.80527E+01 1500 0.338E+01 0.357E+01
DAV: 8 -0.612826550071E+02 0.10089E+02 -0.73241E+01 1464 0.330E+01 0.173E+01
DAV: 9 -0.581649247672E+02 0.31177E+01 -0.11191E+01 1392 0.139E+01 0.155E+01
DAV: 10 -0.577861690804E+02 0.37876E+00 -0.17183E+01 1404 0.130E+01 0.105E+01
DAV: 11 -0.572387111508E+02 0.54746E+00 -0.34505E+00 1368 0.713E+00 0.939E+00
DAV: 12 -0.568363566244E+02 0.40235E+00 -0.45569E+00 1440 0.603E+00 0.773E+00
DAV: 13 -0.565031676407E+02 0.33319E+00 -0.13056E+00 1536 0.428E+00 0.397E+00
DAV: 14 -0.564941491202E+02 0.90185E-02 -0.10107E+00 1680 0.316E+00 0.343E+00
DAV: 15 -0.564174224567E+02 0.76727E-01 -0.21988E-01 1440 0.192E+00 0.240E+00
DAV: 16 -0.564147453299E+02 0.26771E-02 -0.16789E-01 1428 0.136E+00 0.130E+00
DAV: 17 -0.564071411430E+02 0.76042E-02 -0.93114E-02 1428 0.112E+00 0.458E-01
DAV: 18 -0.564068651322E+02 0.27601E-03 -0.16504E-02 1500 0.474E-01 0.302E-01
DAV: 19 -0.564068988796E+02 -0.33747E-04 -0.47879E-03 1440 0.358E-01 0.222E-01
CUDA Error in cuda_main.cu, line 229: uncorrectable ECC error encountered
cudaDeviceSynchronize failed in RACC0MU_GPU!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43359"
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 00007F1FFB646C70 Unknown Unknown Unknown
vasp_gpu 0000000005413E42 Unknown Unknown Unknown
vasp_gpu 00000000006DF442 Unknown Unknown Unknown
vasp_gpu 0000000000727A17 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 00007F1FEBB6C725 __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 00007FC87CA6FC70 Unknown Unknown Unknown
libmpi.so.12 00007FC86D874CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FC86DA14745 Unknown Unknown Unknown
libmpi.so.12 00007FC86DA102F2 Unknown Unknown Unknown
libmpi.so.12 00007FC86D827033 Unknown Unknown Unknown
libmpi.so.12 00007FC86D8290BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FC86E4A542E 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 00007FC86CF95725 __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 00007F12FBBC0C70 Unknown Unknown Unknown
libmpi.so.12 00007F12EC9C5CEE PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F12ECB65745 Unknown Unknown Unknown
libmpi.so.12 00007F12ECB612F2 Unknown Unknown Unknown
libmpi.so.12 00007F12EC978033 Unknown Unknown Unknown
libmpi.so.12 00007F12EC97A0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F12ED5F642E 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 00007F12EC0E6725 __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 00007FD3A3B7EC70 Unknown Unknown Unknown
libmpi.so.12 00007FD394983CF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FD394B23745 Unknown Unknown Unknown
libmpi.so.12 00007FD394B1F2F2 Unknown Unknown Unknown
libmpi.so.12 00007FD394936033 Unknown Unknown Unknown
libmpi.so.12 00007FD3949380BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FD3955B442E 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 00007FD3940A4725 __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 00007FA9737C8C70 Unknown Unknown Unknown
libmpi.so.12 00007FA9645CE363 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FA96476D745 Unknown Unknown Unknown
libmpi.so.12 00007FA9647692F2 Unknown Unknown Unknown
libmpi.so.12 00007FA964580033 Unknown Unknown Unknown
libmpi.so.12 00007FA9645820BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FA9651FE42E 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 00007FA963CEE725 __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 00007F2C54958C70 Unknown Unknown Unknown
libmpi.so.12 00007F2C4575E002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F2C458FD745 Unknown Unknown Unknown
libmpi.so.12 00007F2C458F92F2 Unknown Unknown Unknown
libmpi.so.12 00007F2C45710033 Unknown Unknown Unknown
libmpi.so.12 00007F2C457120BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F2C4638E42E 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 00007F2C44E7E725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************