Using device 4 (rank 4, local rank 4, local size 6) : Tesla K80
Using device 5 (rank 5, local rank 5, local size 6) : Tesla K80
Using device 0 (rank 0, local rank 0, 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 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 0.302229051390E+04 0.30223E+04 -0.73599E+04 1236 0.189E+03
DAV: 2 0.101044569901E+04 -0.20118E+04 -0.19345E+04 1152 0.610E+02
DAV: 3 0.570686504954E+03 -0.43976E+03 -0.42270E+03 1188 0.252E+02
DAV: 4 0.531841956838E+03 -0.38845E+02 -0.37226E+02 1212 0.835E+01
DAV: 5 0.530141660925E+03 -0.17003E+01 -0.16784E+01 1284 0.170E+01 0.971E+01
DAV: 6 0.550041284115E+03 0.19900E+02 -0.21379E+02 1386 0.988E+01 0.741E+01
DAV: 7 0.531916581397E+03 -0.18125E+02 -0.24528E+02 1434 0.482E+01 0.553E+01
DAV: 8 0.526329601973E+03 -0.55870E+01 -0.30899E+02 1488 0.445E+01 0.446E+01
DAV: 9 0.573272310395E+03 0.46943E+02 -0.11389E+02 1524 0.495E+01 0.306E+01
DAV: 10 0.587622966665E+03 0.14351E+02 -0.31447E+01 1572 0.275E+01 0.169E+01
DAV: 11 0.591822901579E+03 0.41999E+01 -0.14328E+01 1464 0.146E+01 0.124E+01
DAV: 12 0.590244304675E+03 -0.15786E+01 -0.11480E+01 1284 0.686E+00 0.134E+01
DAV: 13 0.592102034838E+03 0.18577E+01 -0.17419E+00 1296 0.495E+00 0.993E+00
DAV: 14 0.592251002948E+03 0.14897E+00 -0.22470E+00 1476 0.388E+00 0.104E+01
DAV: 15 0.592005368415E+03 -0.24563E+00 -0.32863E+00 1440 0.472E+00 0.104E+01
DAV: 16 0.591799084848E+03 -0.20628E+00 -0.17358E+00 1284 0.372E+00 0.226E+01
DAV: 17 0.592972066051E+03 0.11730E+01 -0.61224E+00 1212 0.179E+00 0.306E+00
DAV: 18 0.592790429282E+03 -0.18164E+00 -0.42287E-01 1296 0.136E+00 0.599E+00
DAV: 19 0.592876901030E+03 0.86472E-01 -0.94727E-02 1314 0.976E-01 0.127E+00
DAV: 20 0.592869066805E+03 -0.78342E-02 -0.16095E-02 1452 0.674E-01 0.136E+00
DAV: 21 0.592860393321E+03 -0.86735E-02 -0.90896E-02 1488 0.494E-01 0.259E+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-task43267"
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 00007F39548CEC70 Unknown Unknown Unknown
vasp_gpu 0000000005413EA0 Unknown Unknown Unknown
vasp_gpu 0000000000F02646 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 00007F3944DF4725 __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 00007FE7D7424C70 Unknown Unknown Unknown
libmpi.so.12 00007FE7C822A002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FE7C83C9745 Unknown Unknown Unknown
libmpi.so.12 00007FE7C83C52F2 Unknown Unknown Unknown
libmpi.so.12 00007FE7C81DC033 Unknown Unknown Unknown
libmpi.so.12 00007FE7C81DE0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FE7C8E5A42E 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 00007FE7C794A725 __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 00007FC8957D3C70 Unknown Unknown Unknown
libmpi.so.12 00007FC8865D8CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FC886778745 Unknown Unknown Unknown
libmpi.so.12 00007FC8867742F2 Unknown Unknown Unknown
libmpi.so.12 00007FC88658B033 Unknown Unknown Unknown
libmpi.so.12 00007FC88658D0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FC88720942E 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 00007FC885CF9725 __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 00007F1F44362C70 Unknown Unknown Unknown
libmpi.so.12 00007F1F351680B6 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F1F35307745 Unknown Unknown Unknown
libmpi.so.12 00007F1F353032F2 Unknown Unknown Unknown
libmpi.so.12 00007F1F3511A033 Unknown Unknown Unknown
libmpi.so.12 00007F1F3511C0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F1F35D9842E 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 00007F1F34888725 __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 00007F8CB95A1C70 Unknown Unknown Unknown
libmpi.so.12 00007F8CAA3A6CF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F8CAA546745 Unknown Unknown Unknown
libmpi.so.12 00007F8CAA5422F2 Unknown Unknown Unknown
libmpi.so.12 00007F8CAA359033 Unknown Unknown Unknown
libmpi.so.12 00007F8CAA35B0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F8CAAFD742E 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 00007F8CA9AC7725 __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 00007F4BC3F36C70 Unknown Unknown Unknown
libmpi.so.12 00007F4BB4D3BCF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F4BB4EDB745 Unknown Unknown Unknown
libmpi.so.12 00007F4BB4ED72F2 Unknown Unknown Unknown
libmpi.so.12 00007F4BB4CEE033 Unknown Unknown Unknown
libmpi.so.12 00007F4BB4CF00BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F4BB596C42E 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 00007F4BB445C725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************