Using device 3 (rank 3, local rank 3, 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 1 (rank 1, local rank 1, local size 6) : Tesla K80
Using device 5 (rank 5, local rank 5, 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 0.295099902564E+04 0.29510E+04 -0.72234E+04 1200 0.192E+03
DAV: 2 0.879399089584E+03 -0.20716E+04 -0.19925E+04 1176 0.641E+02
DAV: 3 0.425684171743E+03 -0.45371E+03 -0.43720E+03 1182 0.256E+02
DAV: 4 0.385543327040E+03 -0.40141E+02 -0.38470E+02 1212 0.847E+01
DAV: 5 0.383663355711E+03 -0.18800E+01 -0.18649E+01 1476 0.176E+01 0.721E+02
DAV: 6 0.423537337232E+03 0.39874E+02 -0.14150E+02 1620 0.831E+01 0.392E+02
DAV: 7 0.303701129527E+03 -0.11984E+03 -0.51895E+02 1488 0.126E+02 0.911E+01
DAV: 8 0.400141839736E+03 0.96441E+02 -0.17352E+02 1500 0.746E+01 0.421E+01
DAV: 9 0.430003457731E+03 0.29862E+02 -0.11425E+02 1206 0.371E+01 0.260E+01
DAV: 10 0.435508939776E+03 0.55055E+01 -0.19940E+01 1728 0.362E+01 0.162E+01
DAV: 11 0.438375832863E+03 0.28669E+01 -0.46587E+00 1344 0.945E+00 0.192E+01
DAV: 12 0.438618547129E+03 0.24271E+00 -0.22987E+00 1356 0.356E+00 0.177E+01
DAV: 13 0.437277959265E+03 -0.13406E+01 -0.66307E+00 1440 0.423E+00 0.138E+01
DAV: 14 0.437250856290E+03 -0.27103E-01 -0.28676E-01 1320 0.277E+00 0.105E+01
DAV: 15 0.437851505105E+03 0.60065E+00 -0.34406E-01 1512 0.341E+00 0.139E+01
DAV: 16 0.438855937398E+03 0.10044E+01 -0.88031E-02 1344 0.176E+00 0.806E+00
DAV: 17 0.438845905192E+03 -0.10032E-01 -0.23952E-02 1176 0.545E-01 0.758E+00
DAV: 18 0.438869174639E+03 0.23269E-01 -0.75605E-03 1416 0.261E-01 0.721E+00
DAV: 19 0.438872948821E+03 0.37742E-02 -0.69275E-03 1392 0.253E-01 0.709E+00
DAV: 20 0.438861246307E+03 -0.11703E-01 -0.51387E-01 1668 0.131E+00 0.536E+00
DAV: 21 0.438860542572E+03 -0.70374E-03 -0.17060E-02 1158 0.667E-01 0.473E+00
DAV: 22 0.438886251519E+03 0.25709E-01 -0.13747E-02 1386 0.418E-01 0.405E+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-task43135"
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 00007F362577DC70 Unknown Unknown Unknown
vasp_gpu 0000000005413EA0 Unknown Unknown Unknown
vasp_gpu 0000000000F02ADC 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 00007F3615CA3725 __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 00007F09F1988C70 Unknown Unknown Unknown
libmpi.so.12 00007F09E278DCF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F09E292D745 Unknown Unknown Unknown
libmpi.so.12 00007F09E29292F2 Unknown Unknown Unknown
libmpi.so.12 00007F09E2740033 Unknown Unknown Unknown
libmpi.so.12 00007F09E27420BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F09E33BE42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007F09E1EAE725 __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 00007FE167ED5C70 Unknown Unknown Unknown
libmpi.so.12 00007FE158CDB358 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FE158E7A745 Unknown Unknown Unknown
libmpi.so.12 00007FE158E762F2 Unknown Unknown Unknown
libmpi.so.12 00007FE158C8D033 Unknown Unknown Unknown
libmpi.so.12 00007FE158C8F0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FE15990B42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007FE1583FB725 __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 00007F56FD771C70 Unknown Unknown Unknown
libmpi.so.12 00007F56EE577020 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F56EE716745 Unknown Unknown Unknown
libmpi.so.12 00007F56EE7122F2 Unknown Unknown Unknown
libmpi.so.12 00007F56EE529033 Unknown Unknown Unknown
libmpi.so.12 00007F56EE52B0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F56EF1A742E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007F56EDC97725 __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 00007F1A60CFAC70 Unknown Unknown Unknown
libmpi.so.12 00007F1A51AFFCFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F1A51C9F745 Unknown Unknown Unknown
libmpi.so.12 00007F1A51C9B2F2 Unknown Unknown Unknown
libmpi.so.12 00007F1A51AB2033 Unknown Unknown Unknown
libmpi.so.12 00007F1A51AB40BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F1A5273042E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007F1A51220725 __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 00007F2A09BA2C70 Unknown Unknown Unknown
libmpi.so.12 00007F29FA9A8002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F29FAB47745 Unknown Unknown Unknown
libmpi.so.12 00007F29FAB432F2 Unknown Unknown Unknown
libmpi.so.12 00007F29FA95A033 Unknown Unknown Unknown
libmpi.so.12 00007F29FA95C0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F29FB5D842E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007F29FA0C8725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************