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 1 (rank 1, local rank 1, 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 4 (rank 4, local rank 4, 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 0.250783418517E+04 0.25078E+04 -0.70311E+04 1176 0.186E+03
DAV: 2 0.492359872908E+03 -0.20155E+04 -0.19311E+04 1164 0.617E+02
DAV: 3 0.343813397832E+02 -0.45798E+03 -0.43536E+03 1170 0.253E+02
DAV: 4 -0.958078783489E+01 -0.43962E+02 -0.42133E+02 1188 0.878E+01
DAV: 5 -0.117493753552E+02 -0.21686E+01 -0.21388E+01 1368 0.181E+01 0.698E+01
DAV: 6 0.146891151213E+02 0.26438E+02 -0.18670E+02 1740 0.103E+02 0.571E+01
DAV: 7 0.544063326587E+01 -0.92485E+01 -0.19803E+02 1560 0.610E+01 0.407E+01
DAV: 8 0.161904999425E+02 0.10750E+02 -0.81048E+01 1608 0.555E+01 0.417E+01
DAV: 9 0.331352098058E+02 0.16945E+02 -0.11110E+02 1260 0.240E+01 0.226E+01
DAV: 10 0.373099685637E+02 0.41748E+01 -0.17428E+01 1584 0.263E+01 0.211E+01
DAV: 11 0.410785133839E+02 0.37685E+01 -0.22276E+01 1680 0.188E+01 0.144E+01
DAV: 12 0.429184993852E+02 0.18400E+01 -0.84158E+00 1308 0.131E+01 0.108E+01
DAV: 13 0.433609481993E+02 0.44245E+00 -0.44209E+00 1500 0.614E+00 0.713E+00
DAV: 14 0.434074407122E+02 0.46493E-01 -0.17371E+00 1506 0.494E+00 0.828E+00
DAV: 15 0.435839542306E+02 0.17651E+00 -0.16968E+00 1464 0.440E+00 0.547E+00
DAV: 16 0.434485201516E+02 -0.13543E+00 -0.19183E+00 1620 0.338E+00 0.862E+00
DAV: 17 0.437429282095E+02 0.29441E+00 -0.18417E+00 1584 0.277E+00 0.231E+00
DAV: 18 0.437326641596E+02 -0.10264E-01 -0.90640E-02 1176 0.127E+00 0.209E+00
DAV: 19 0.437506396871E+02 0.17976E-01 -0.36913E-02 1380 0.758E-01 0.136E+00
DAV: 20 0.437558833372E+02 0.52437E-02 -0.15838E-02 1374 0.547E-01 0.717E-01
DAV: 21 0.437555181110E+02 -0.36523E-03 -0.67767E-03 1380 0.325E-01 0.356E-01
DAV: 22 0.437554823046E+02 -0.35806E-04 -0.13376E-03 1278 0.195E-01 0.126E-01
DAV: 23 0.437549781608E+02 -0.50414E-03 -0.10259E-03 1284 0.130E-01 0.178E-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-task43182"
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 00007F907B2ACC70 Unknown Unknown Unknown
vasp_gpu 0000000005413E42 Unknown Unknown Unknown
vasp_gpu 00000000006DF7E4 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 00007F906B7D2725 __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 00007EFF88033C70 Unknown Unknown Unknown
libmpi.so.12 00007EFF78E38FF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007EFF78FD8745 Unknown Unknown Unknown
libmpi.so.12 00007EFF78FD42F2 Unknown Unknown Unknown
libmpi.so.12 00007EFF78DEB033 Unknown Unknown Unknown
libmpi.so.12 00007EFF78DED0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007EFF79A6942E 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 00007EFF78559725 __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 00007F0908211C70 Unknown Unknown Unknown
libmpi.so.12 00007F08F9016CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F08F91B6745 Unknown Unknown Unknown
libmpi.so.12 00007F08F91B22F2 Unknown Unknown Unknown
libmpi.so.12 00007F08F8FC9033 Unknown Unknown Unknown
libmpi.so.12 00007F08F8FCB0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F08F9C4742E 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 00007F08F8737725 __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 00007F36EDB72C70 Unknown Unknown Unknown
libc-2.22.so 00007F36DE14DBF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F36DE9782CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F36DEB17745 Unknown Unknown Unknown
libmpi.so.12 00007F36DEB132F2 Unknown Unknown Unknown
libmpi.so.12 00007F36DE92A033 Unknown Unknown Unknown
libmpi.so.12 00007F36DE92C0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F36DF5A842E 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 00007F36DE098725 __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 00007FAC3E3FAC70 Unknown Unknown Unknown
libc-2.22.so 00007FAC2E9D5BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007FAC2F2002CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FAC2F39F745 Unknown Unknown Unknown
libmpi.so.12 00007FAC2F39B2F2 Unknown Unknown Unknown
libmpi.so.12 00007FAC2F1B2033 Unknown Unknown Unknown
libmpi.so.12 00007FAC2F1B40BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FAC2FE3042E 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 00007FAC2E920725 __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 00007FDB3730BC70 Unknown Unknown Unknown
libc-2.22.so 00007FDB278E6BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007FDB281112CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FDB282B0745 Unknown Unknown Unknown
libmpi.so.12 00007FDB282AC2F2 Unknown Unknown Unknown
libmpi.so.12 00007FDB280C3033 Unknown Unknown Unknown
libmpi.so.12 00007FDB280C50BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FDB28D4142E 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 00007FDB27831725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************