Using device 5 (rank 5, local rank 5, local size 6) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 6) : Tesla K80
Using device 1 (rank 1, local rank 1, 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
Using device 3 (rank 3, local rank 3, 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 0.233817235788E+04 0.23382E+04 -0.70768E+04 1170 0.184E+03
DAV: 2 0.417876014060E+03 -0.19203E+04 -0.18514E+04 1140 0.588E+02
DAV: 3 0.388515590264E+00 -0.41749E+03 -0.39979E+03 1158 0.241E+02
DAV: 4 -0.378971616311E+02 -0.38286E+02 -0.36458E+02 1188 0.793E+01
DAV: 5 -0.398108787843E+02 -0.19137E+01 -0.18808E+01 1416 0.162E+01 0.366E+01
DAV: 6 -0.640759412764E+02 -0.24265E+02 -0.31242E+02 1410 0.652E+01 0.525E+01
DAV: 7 -0.317296569217E+02 0.32346E+02 -0.17372E+02 1608 0.513E+01 0.326E+01
DAV: 8 -0.135795629182E+02 0.18150E+02 -0.65195E+01 1248 0.287E+01 0.161E+01
DAV: 9 -0.146904346568E+02 -0.11109E+01 -0.45628E+01 1410 0.154E+01 0.186E+01
DAV: 10 -0.128565508287E+02 0.18339E+01 -0.97897E+00 1362 0.896E+00 0.186E+01
DAV: 11 -0.119235747648E+02 0.93298E+00 -0.97398E+00 1308 0.739E+00 0.114E+01
DAV: 12 -0.107819166838E+02 0.11417E+01 -0.14659E+00 1476 0.519E+00 0.723E+00
DAV: 13 -0.105032586967E+02 0.27866E+00 -0.69913E-01 1404 0.367E+00 0.480E+00
DAV: 14 -0.105708496963E+02 -0.67591E-01 -0.75748E-01 1536 0.286E+00 0.604E+00
DAV: 15 -0.104083354316E+02 0.16251E+00 -0.29455E-01 1458 0.175E+00 0.195E+00
DAV: 16 -0.104345907036E+02 -0.26255E-01 -0.15504E-01 1476 0.142E+00 0.369E+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-task43894"
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 00007F1C604FFC70 Unknown Unknown Unknown
vasp_gpu 0000000005413EA0 Unknown Unknown Unknown
vasp_gpu 0000000000F02360 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 00007F1C50A25725 __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 00007FE7E7813C70 Unknown Unknown Unknown
libmpi.so.12 00007FE7D8618CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FE7D87B8745 Unknown Unknown Unknown
libmpi.so.12 00007FE7D87B42F2 Unknown Unknown Unknown
libmpi.so.12 00007FE7D85CB033 Unknown Unknown Unknown
libmpi.so.12 00007FE7D85CD0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FE7D924942E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F07B5C 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 00007FE7D7D39725 __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 00007FD86E2E7C70 Unknown Unknown Unknown
libmpi.so.12 00007FD85F0ED002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FD85F28C745 Unknown Unknown Unknown
libmpi.so.12 00007FD85F2882F2 Unknown Unknown Unknown
libmpi.so.12 00007FD85F09F033 Unknown Unknown Unknown
libmpi.so.12 00007FD85F0A10BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FD85FD1D42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F07B5C 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 00007FD85E80D725 __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 00007FE3D9379C70 Unknown Unknown Unknown
libmpi.so.12 00007FE3CA17ECF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FE3CA31E745 Unknown Unknown Unknown
libmpi.so.12 00007FE3CA31A2F2 Unknown Unknown Unknown
libmpi.so.12 00007FE3CA131033 Unknown Unknown Unknown
libmpi.so.12 00007FE3CA1330BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FE3CADAF42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F07B5C 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 00007FE3C989F725 __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 00007F29D0692C70 Unknown Unknown Unknown
libmpi.so.12 00007F29C1497CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F29C1637745 Unknown Unknown Unknown
libmpi.so.12 00007F29C16332F2 Unknown Unknown Unknown
libmpi.so.12 00007F29C144A033 Unknown Unknown Unknown
libmpi.so.12 00007F29C144C0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F29C20C842E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F07B5C 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 00007F29C0BB8725 __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 00007F801020DC70 Unknown Unknown Unknown
libmpi.so.12 00007F8001012CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F80011B2745 Unknown Unknown Unknown
libmpi.so.12 00007F80011AE2F2 Unknown Unknown Unknown
libmpi.so.12 00007F8000FC5033 Unknown Unknown Unknown
libmpi.so.12 00007F8000FC70BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F8001C4342E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F07B5C 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 00007F8000733725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************