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 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 3 (rank 3, local rank 3, local size 6) : Tesla K80
Using device 1 (rank 1, local rank 1, 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 0.271228415040E+04 0.27123E+04 -0.76417E+04 1392 0.212E+03
DAV: 2 0.691158166585E+03 -0.20211E+04 -0.19427E+04 1116 0.674E+02
DAV: 3 0.253931099681E+03 -0.43723E+03 -0.41555E+03 1200 0.247E+02
DAV: 4 0.212961115403E+03 -0.40970E+02 -0.39590E+02 1164 0.839E+01
DAV: 5 0.210056066284E+03 -0.29050E+01 -0.28919E+01 1620 0.207E+01 0.263E+02
DAV: 6 0.254522190337E+03 0.44466E+02 -0.17790E+02 1632 0.109E+02 0.192E+02
DAV: 7 -0.269887169977E+02 -0.28151E+03 -0.16773E+03 1836 0.190E+02 0.966E+01
DAV: 8 0.236053760347E+03 0.26304E+03 -0.19907E+03 1824 0.124E+02 0.580E+01
DAV: 9 0.255246903014E+03 0.19193E+02 -0.61706E+02 1560 0.860E+01 0.420E+01
DAV: 10 0.269483025715E+03 0.14236E+02 -0.15453E+02 1488 0.491E+01 0.229E+01
DAV: 11 0.272582933110E+03 0.30999E+01 -0.25424E+01 1404 0.246E+01 0.155E+01
DAV: 12 0.273912347008E+03 0.13294E+01 -0.17089E+01 1434 0.130E+01 0.131E+01
DAV: 13 0.275043408891E+03 0.11311E+01 -0.29458E+00 1572 0.876E+00 0.834E+00
DAV: 14 0.274840095075E+03 -0.20331E+00 -0.31017E+00 1596 0.644E+00 0.107E+01
DAV: 15 0.274640625604E+03 -0.19947E+00 -0.87204E+00 1632 0.721E+00 0.106E+01
DAV: 16 0.274960295149E+03 0.31967E+00 -0.28336E+00 1608 0.522E+00 0.112E+01
DAV: 17 0.275232738301E+03 0.27244E+00 -0.42942E+00 1596 0.582E+00 0.652E+00
DAV: 18 0.275392290509E+03 0.15955E+00 -0.10555E+00 1548 0.393E+00 0.714E+00
DAV: 19 0.275489875697E+03 0.97585E-01 -0.12057E+00 1476 0.245E+00 0.417E+00
DAV: 20 0.275573063533E+03 0.83188E-01 -0.16050E-01 1668 0.180E+00 0.140E+00
DAV: 21 0.275566046141E+03 -0.70174E-02 -0.41423E-02 1248 0.774E-01 0.818E-01
DAV: 22 0.275560304455E+03 -0.57417E-02 -0.38261E-02 1692 0.599E-01 0.134E+00
DAV: 23 0.275565088268E+03 0.47838E-02 -0.16860E-02 1596 0.416E-01 0.631E-01
DAV: 24 0.275565354498E+03 0.26623E-03 -0.75289E-03 1464 0.263E-01 0.262E-01
DAV: 25 0.275564967364E+03 -0.38713E-03 -0.11764E-03 1344 0.141E-01 0.164E-01
DAV: 26 0.275564919060E+03 -0.48304E-04 -0.37663E-04 1140 0.662E-02 0.825E-02
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-task43563"
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 00007F22398F1C70 Unknown Unknown Unknown
vasp_gpu 0000000005413EA0 Unknown Unknown Unknown
vasp_gpu 000000000072743A Unknown Unknown Unknown
vasp_gpu 0000000000EFF36D 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 00007F2229E17725 __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 00007F6644EBFC70 Unknown Unknown Unknown
libmpi.so.12 00007F6635CC4FF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F6635E64745 Unknown Unknown Unknown
libmpi.so.12 00007F6635E602F2 Unknown Unknown Unknown
libmpi.so.12 00007F6635C77033 Unknown Unknown Unknown
libmpi.so.12 00007F6635C790BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F66368F542E 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 00007F66353E5725 __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 00007F154B2F7C70 Unknown Unknown Unknown
libmpi.so.12 00007F153C0FCCFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F153C29C745 Unknown Unknown Unknown
libmpi.so.12 00007F153C2982F2 Unknown Unknown Unknown
libmpi.so.12 00007F153C0AF033 Unknown Unknown Unknown
libmpi.so.12 00007F153C0B10BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F153CD2D42E 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 00007F153B81D725 __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 00007F4217DFFC70 Unknown Unknown Unknown
libmpi.so.12 00007F4208C04CF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F4208DA4745 Unknown Unknown Unknown
libmpi.so.12 00007F4208DA02F2 Unknown Unknown Unknown
libmpi.so.12 00007F4208BB7033 Unknown Unknown Unknown
libmpi.so.12 00007F4208BB90BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F420983542E 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 00007F4208325725 __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 00007FCECE88FC70 Unknown Unknown Unknown
libmpi.so.12 00007FCEBF694CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FCEBF834745 Unknown Unknown Unknown
libmpi.so.12 00007FCEBF8302F2 Unknown Unknown Unknown
libmpi.so.12 00007FCEBF647033 Unknown Unknown Unknown
libmpi.so.12 00007FCEBF6490BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FCEC02C542E 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 00007FCEBEDB5725 __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 00007F77499A5C70 Unknown Unknown Unknown
libmpi.so.12 00007F773A7AACF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F773A94A745 Unknown Unknown Unknown
libmpi.so.12 00007F773A9462F2 Unknown Unknown Unknown
libmpi.so.12 00007F773A75D033 Unknown Unknown Unknown
libmpi.so.12 00007F773A75F0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F773B3DB42E 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 00007F7739ECB725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************