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 3 (rank 3, local rank 3, 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 0.248736623696E+04 0.24874E+04 -0.70204E+04 1176 0.186E+03
DAV: 2 0.495451013139E+03 -0.19919E+04 -0.19092E+04 1176 0.606E+02
DAV: 3 0.449170557089E+02 -0.45053E+03 -0.43143E+03 1134 0.251E+02
DAV: 4 0.598361145621E+00 -0.44319E+02 -0.42447E+02 1188 0.861E+01
DAV: 5 -0.141971181361E+01 -0.20181E+01 -0.19991E+01 1260 0.177E+01 0.122E+02
DAV: 6 0.363775347194E+02 0.37797E+02 -0.17329E+02 1812 0.999E+01 0.798E+01
DAV: 7 -0.681155650840E+02 -0.10449E+03 -0.66882E+02 1584 0.106E+02 0.707E+01
DAV: 8 0.310623197011E+02 0.99178E+02 -0.34893E+02 1704 0.858E+01 0.327E+01
DAV: 9 0.434143312987E+02 0.12352E+02 -0.99947E+01 1536 0.407E+01 0.258E+01
DAV: 10 0.478791006329E+02 0.44648E+01 -0.12274E+01 1476 0.185E+01 0.177E+01
DAV: 11 0.476485409543E+02 -0.23056E+00 -0.17158E+01 1668 0.155E+01 0.186E+01
DAV: 12 0.497093320969E+02 0.20608E+01 -0.13346E+01 1620 0.985E+00 0.121E+01
DAV: 13 0.500217124753E+02 0.31238E+00 -0.90933E+00 1386 0.624E+00 0.101E+01
DAV: 14 0.503083964618E+02 0.28668E+00 -0.53399E+00 1416 0.463E+00 0.848E+00
DAV: 15 0.506596922991E+02 0.35130E+00 -0.15091E+00 1524 0.379E+00 0.549E+00
DAV: 16 0.507264899586E+02 0.66798E-01 -0.61767E-01 1500 0.292E+00 0.344E+00
DAV: 17 0.507666330131E+02 0.40143E-01 -0.16990E-01 1548 0.217E+00 0.230E+00
DAV: 18 0.507711994796E+02 0.45665E-02 -0.22609E-01 1452 0.161E+00 0.192E+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-task43644"
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 00007F863C100C70 Unknown Unknown Unknown
vasp_gpu 0000000005413EA0 Unknown Unknown Unknown
vasp_gpu 0000000000727317 Unknown Unknown Unknown
vasp_gpu 0000000000EFEBA9 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 00007F862C626725 __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 00007F1579159C70 Unknown Unknown Unknown
libmpi.so.12 00007F1569F5F002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F156A0FE745 Unknown Unknown Unknown
libmpi.so.12 00007F156A0FA2F2 Unknown Unknown Unknown
libmpi.so.12 00007F1569F11033 Unknown Unknown Unknown
libmpi.so.12 00007F1569F130BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F156AB8F42E 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 00007F156967F725 __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 00007F6DACCF8C70 Unknown Unknown Unknown
libmpi.so.12 00007F6D9DAFEE7E PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F6D9DC9D745 Unknown Unknown Unknown
libmpi.so.12 00007F6D9DC992F2 Unknown Unknown Unknown
libmpi.so.12 00007F6D9DAB0033 Unknown Unknown Unknown
libmpi.so.12 00007F6D9DAB20BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F6D9E72E42E 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 00007F6D9D21E725 __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 00007F4711F54C70 Unknown Unknown Unknown
libmpi.so.12 00007F4702D5A0C2 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F4702EF9745 Unknown Unknown Unknown
libmpi.so.12 00007F4702EF52F2 Unknown Unknown Unknown
libmpi.so.12 00007F4702D0C033 Unknown Unknown Unknown
libmpi.so.12 00007F4702D0E0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F470398A42E 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 00007F470247A725 __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 00007FC241AC8C70 Unknown Unknown Unknown
libmpi.so.12 00007FC2328CEE89 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FC232A6D745 Unknown Unknown Unknown
libmpi.so.12 00007FC232A692F2 Unknown Unknown Unknown
libmpi.so.12 00007FC232880033 Unknown Unknown Unknown
libmpi.so.12 00007FC2328820BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FC2334FE42E 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 00007FC231FEE725 __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 00007F9FEC08EC70 Unknown Unknown Unknown
libmpi.so.12 00007F9FDCE93CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F9FDD033745 Unknown Unknown Unknown
libmpi.so.12 00007F9FDD02F2F2 Unknown Unknown Unknown
libmpi.so.12 00007F9FDCE46033 Unknown Unknown Unknown
libmpi.so.12 00007F9FDCE480BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F9FDDAC442E 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 00007F9FDC5B4725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************