Using device 0 (rank 0, local rank 0, 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 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 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!
-----------------------------------------------------------------------------
| |
| 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 0.387206401238E+04 0.38721E+04 -0.78413E+04 1392 0.212E+03
DAV: 2 0.175430185225E+04 -0.21178E+04 -0.20322E+04 1164 0.725E+02
DAV: 3 0.128968907084E+04 -0.46461E+03 -0.44633E+03 1302 0.257E+02
DAV: 4 0.124970105717E+04 -0.39988E+02 -0.39070E+02 1260 0.837E+01
DAV: 5 0.124756033565E+04 -0.21407E+01 -0.21281E+01 1524 0.177E+01 0.170E+03
DAV: 6 0.131042181202E+04 0.62861E+02 -0.16877E+02 1608 0.911E+01 0.751E+02
DAV: 7 0.110668285287E+04 -0.20374E+03 -0.17074E+03 1716 0.127E+02 0.283E+02
DAV: 8 0.127597571569E+04 0.16929E+03 -0.68744E+02 1548 0.861E+01 0.779E+01
DAV: 9 0.131259403306E+04 0.36618E+02 -0.22943E+02 1320 0.467E+01 0.425E+01
DAV: 10 0.132795358559E+04 0.15360E+02 -0.90838E+01 1392 0.399E+01 0.371E+01
DAV: 11 0.131169444649E+04 -0.16259E+02 -0.70661E+01 1500 0.315E+01 0.520E+01
DAV: 12 0.133260006862E+04 0.20906E+02 -0.47145E+01 1452 0.156E+01 0.569E+01
DAV: 13 0.133223094909E+04 -0.36912E+00 -0.32924E+01 1212 0.141E+01 0.271E+01
DAV: 14 0.133439238174E+04 0.21614E+01 -0.25828E+00 1224 0.817E+00 0.158E+01
DAV: 15 0.133475787783E+04 0.36550E+00 -0.68269E-01 1272 0.245E+00 0.137E+01
DAV: 16 0.133500516656E+04 0.24729E+00 -0.14535E+00 1404 0.219E+00 0.147E+01
DAV: 17 0.133541507939E+04 0.40991E+00 -0.14143E+00 1284 0.272E+00 0.121E+01
DAV: 18 0.133624041598E+04 0.82534E+00 -0.10942E+00 1332 0.488E+00 0.164E+01
CUDA Error in cuda_main.cu, line 229: uncorrectable ECC error encountered
cudaDeviceSynchronize failed in RPROMU_GPU!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43645"
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 00007FF02B301C70 Unknown Unknown Unknown
vasp_gpu 0000000005413E42 Unknown Unknown Unknown
vasp_gpu 00000000006E4D83 Unknown Unknown Unknown
vasp_gpu 00000000006F762D Unknown Unknown Unknown
vasp_gpu 0000000000F02B8E 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 00007FF01B827725 __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 00007FD895E5BC70 Unknown Unknown Unknown
libmpi.so.12 00007FD886C60CEE PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FD886E00745 Unknown Unknown Unknown
libmpi.so.12 00007FD886DFC2F2 Unknown Unknown Unknown
libmpi.so.12 00007FD886C13033 Unknown Unknown Unknown
libmpi.so.12 00007FD886C150BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FD88789142E 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 00007FD886381725 __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 00007F5FABBA4C70 Unknown Unknown Unknown
libmpi.so.12 00007F5F9C9AA002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F5F9CB49745 Unknown Unknown Unknown
libmpi.so.12 00007F5F9CB452F2 Unknown Unknown Unknown
libmpi.so.12 00007F5F9C95C033 Unknown Unknown Unknown
libmpi.so.12 00007F5F9C95E0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F5F9D5DA42E 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 00007F5F9C0CA725 __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 00007F1DD3313C70 Unknown Unknown Unknown
libmpi.so.12 00007F1DC4118CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F1DC42B8745 Unknown Unknown Unknown
libmpi.so.12 00007F1DC42B42F2 Unknown Unknown Unknown
libmpi.so.12 00007F1DC40CB033 Unknown Unknown Unknown
libmpi.so.12 00007F1DC40CD0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F1DC4D4942E 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 00007F1DC3839725 __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 00007F5A70533C70 Unknown Unknown Unknown
libmpi.so.12 00007F5A61339358 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F5A614D8745 Unknown Unknown Unknown
libmpi.so.12 00007F5A614D42F2 Unknown Unknown Unknown
libmpi.so.12 00007F5A612EB033 Unknown Unknown Unknown
libmpi.so.12 00007F5A612ED0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F5A61F6942E 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 00007F5A60A59725 __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 00007F0D712AEC70 Unknown Unknown Unknown
libmpi.so.12 00007F0D620B4346 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F0D62253745 Unknown Unknown Unknown
libmpi.so.12 00007F0D6224F2F2 Unknown Unknown Unknown
libmpi.so.12 00007F0D62066033 Unknown Unknown Unknown
libmpi.so.12 00007F0D620680BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F0D62CE442E 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 00007F0D617D4725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************