Using device 4 (rank 4, local rank 4, 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
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
Using device 0 (rank 0, local rank 0, 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 0.228009392980E+04 0.22801E+04 -0.68988E+04 1146 0.185E+03
DAV: 2 0.385211994014E+03 -0.18949E+04 -0.18242E+04 1128 0.589E+02
DAV: 3 -0.326359493649E+02 -0.41785E+03 -0.40088E+03 1206 0.240E+02
DAV: 4 -0.691229628813E+02 -0.36487E+02 -0.35057E+02 1224 0.792E+01
DAV: 5 -0.706244206100E+02 -0.15015E+01 -0.14849E+01 1308 0.153E+01 0.301E+01
DAV: 6 -0.930100935843E+02 -0.22386E+02 -0.19011E+02 1494 0.581E+01 0.470E+01
DAV: 7 -0.691780619377E+02 0.23832E+02 -0.85574E+01 1416 0.398E+01 0.349E+01
DAV: 8 -0.549401842893E+02 0.14238E+02 -0.51647E+01 1296 0.258E+01 0.177E+01
DAV: 9 -0.539850863442E+02 0.95510E+00 -0.22946E+01 1440 0.128E+01 0.181E+01
DAV: 10 -0.539686344453E+02 0.16452E-01 -0.44541E+00 1320 0.942E+00 0.124E+01
DAV: 11 -0.520409784857E+02 0.19277E+01 -0.33661E+00 1380 0.763E+00 0.659E+00
DAV: 12 -0.525700006385E+02 -0.52902E+00 -0.59436E+00 1242 0.530E+00 0.127E+01
DAV: 13 -0.519187618476E+02 0.65124E+00 -0.45981E+00 1356 0.379E+00 0.652E+00
DAV: 14 -0.517729321285E+02 0.14583E+00 -0.99931E-01 1440 0.285E+00 0.345E+00
DAV: 15 -0.517308982496E+02 0.42034E-01 -0.32665E-01 1296 0.163E+00 0.168E+00
DAV: 16 -0.517482840454E+02 -0.17386E-01 -0.18351E-01 1260 0.794E-01 0.269E+00
DAV: 17 -0.517430177734E+02 0.52663E-02 -0.32249E-01 1260 0.587E-01 0.260E+00
DAV: 18 -0.517305627489E+02 0.12455E-01 -0.15974E-01 1296 0.467E-01
CUDA Error in cuda_mem.cu, line 192: uncorrectable ECC error encountered
Failed to free device memory!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43240"
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 00007FEC75999C70 Unknown Unknown Unknown
vasp_gpu 0000000005412C05 Unknown Unknown Unknown
vasp_gpu 0000000000915C47 Unknown Unknown Unknown
vasp_gpu 0000000000A127AC Unknown Unknown Unknown
vasp_gpu 0000000000F7F18A Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007FEC65EBF725 __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 00007FC172CAEC70 Unknown Unknown Unknown
libmpi.so.12 00007FC163AB3CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FC163C573D0 Unknown Unknown Unknown
libmpi.so.12 00007FC163A5FAA0 Unknown Unknown Unknown
libmpi.so.12 00007FC163A636E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007FC1646E3FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 00000000005CE768 Unknown Unknown Unknown
vasp_gpu 0000000000915D3C Unknown Unknown Unknown
vasp_gpu 0000000000A127AC Unknown Unknown Unknown
vasp_gpu 0000000000F7F18A Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007FC1631D4725 __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 00007FCA78DD6C70 Unknown Unknown Unknown
libmpi.so.12 00007FCA69BDBCF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FCA69D7E243 Unknown Unknown Unknown
libmpi.so.12 00007FCA69B874B8 Unknown Unknown Unknown
libmpi.so.12 00007FCA69B8B6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007FCA6A80BFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 00000000005CE768 Unknown Unknown Unknown
vasp_gpu 0000000000915D3C Unknown Unknown Unknown
vasp_gpu 0000000000A127AC Unknown Unknown Unknown
vasp_gpu 0000000000F7F18A Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007FCA692FC725 __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 00007F3E313A2C70 Unknown Unknown Unknown
libmpi.so.12 00007F3E221A8000 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F3E2234A243 Unknown Unknown Unknown
libmpi.so.12 00007F3E221534B8 Unknown Unknown Unknown
libmpi.so.12 00007F3E221576E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F3E22DD7FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 00000000005CE768 Unknown Unknown Unknown
vasp_gpu 0000000000915D3C Unknown Unknown Unknown
vasp_gpu 0000000000A127AC Unknown Unknown Unknown
vasp_gpu 0000000000F7F18A Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007F3E218C8725 __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 00007F405E30FC70 Unknown Unknown Unknown
libc-2.22.so 00007F404E8EABF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F404F1152CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F404F2B83D0 Unknown Unknown Unknown
libmpi.so.12 00007F404F0C0AA0 Unknown Unknown Unknown
libmpi.so.12 00007F404F0C46E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F404FD44FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 00000000005CE768 Unknown Unknown Unknown
vasp_gpu 0000000000915D3C Unknown Unknown Unknown
vasp_gpu 0000000000A127AC Unknown Unknown Unknown
vasp_gpu 0000000000F7F18A Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007F404E835725 __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 00007FEDDF947C70 Unknown Unknown Unknown
libc-2.22.so 00007FEDCFF22BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007FEDD074D2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FEDD08EF243 Unknown Unknown Unknown
libmpi.so.12 00007FEDD06F84B8 Unknown Unknown Unknown
libmpi.so.12 00007FEDD06FC6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007FEDD137CFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 00000000005CE768 Unknown Unknown Unknown
vasp_gpu 0000000000915D3C Unknown Unknown Unknown
vasp_gpu 0000000000A127AC Unknown Unknown Unknown
vasp_gpu 0000000000F7F18A Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007FEDCFE6D725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************