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 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
Using device 2 (rank 2, local rank 2, 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 0.239500067447E+04 0.23950E+04 -0.69692E+04 1164 0.186E+03
DAV: 2 0.419853961065E+03 -0.19751E+04 -0.18936E+04 1164 0.601E+02
DAV: 3 -0.106409610891E+02 -0.43049E+03 -0.41167E+03 1170 0.245E+02
DAV: 4 -0.490401103801E+02 -0.38399E+02 -0.37001E+02 1140 0.834E+01
DAV: 5 -0.506897346777E+02 -0.16496E+01 -0.16396E+01 1356 0.163E+01 0.397E+01
DAV: 6 -0.783554890068E+02 -0.27666E+02 -0.16992E+02 1584 0.921E+01 0.531E+01
DAV: 7 -0.394983609344E+02 0.38857E+02 -0.93514E+01 1632 0.476E+01 0.340E+01
DAV: 8 -0.289343201544E+02 0.10564E+02 -0.90025E+01 1542 0.304E+01 0.207E+01
DAV: 9 -0.409587323360E+02 -0.12024E+02 -0.51733E+01 1392 0.228E+01 0.327E+01
DAV: 10 -0.267782574131E+02 0.14180E+02 -0.10707E+01 1344 0.141E+01 0.233E+01
DAV: 11 -0.247187916770E+02 0.20595E+01 -0.20153E+01 1392 0.820E+00 0.173E+01
DAV: 12 -0.262276685167E+02 -0.15089E+01 -0.83043E+00 1368 0.922E+00 0.184E+01
DAV: 13 -0.241661485867E+02 0.20615E+01 -0.55954E+00 1428 0.877E+00 0.131E+01
DAV: 14 -0.233418349087E+02 0.82431E+00 -0.91153E-01 1284 0.352E+00 0.654E+00
DAV: 15 -0.231344346827E+02 0.20740E+00 -0.19664E-01 1380 0.228E+00 0.496E+00
DAV: 16 -0.231096098952E+02 0.24825E-01 -0.23762E-01 1500 0.117E+00 0.394E+00
DAV: 17 -0.232173518450E+02 -0.10774E+00 -0.36186E-01 1548 0.259E+00 0.758E+00
DAV: 18 -0.231615584053E+02 0.55793E-01 -0.13579E+00 1236 0.197E+00 0.716E+00
DAV: 19 -0.231021161034E+02 0.59442E-01 -0.55540E-02 1200 0.937E-01 0.701E+00
DAV: 20 -0.230166834189E+02 0.85433E-01 -0.95161E-02 1320 0.589E-01 0.308E+00
CUDA Error in cuda_main.cu, line 229: uncorrectable ECC error encountered
cudaDeviceSynchronize failed in RACC0MU_GPU!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43271"
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 00007F13478D9C70 Unknown Unknown Unknown
vasp_gpu 0000000005413E42 Unknown Unknown Unknown
vasp_gpu 00000000006DF442 Unknown Unknown Unknown
vasp_gpu 0000000000727A17 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 00007F1337DFF725 __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 00007FB90A960C70 Unknown Unknown Unknown
libmpi.so.12 00007FB8FB765CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FB8FB905745 Unknown Unknown Unknown
libmpi.so.12 00007FB8FB9012F2 Unknown Unknown Unknown
libmpi.so.12 00007FB8FB718033 Unknown Unknown Unknown
libmpi.so.12 00007FB8FB71A0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FB8FC39642E 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 00007FB8FAE86725 __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 00007F9DA8145C70 Unknown Unknown Unknown
libmpi.so.12 00007F9D98F4B0C2 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F9D990EA745 Unknown Unknown Unknown
libmpi.so.12 00007F9D990E62F2 Unknown Unknown Unknown
libmpi.so.12 00007F9D98EFD033 Unknown Unknown Unknown
libmpi.so.12 00007F9D98EFF0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F9D99B7B42E 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 00007F9D9866B725 __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 00007F00E4AA2C70 Unknown Unknown Unknown
libmpi.so.12 00007F00D58A7CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F00D5A47745 Unknown Unknown Unknown
libmpi.so.12 00007F00D5A432F2 Unknown Unknown Unknown
libmpi.so.12 00007F00D585A033 Unknown Unknown Unknown
libmpi.so.12 00007F00D585C0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F00D64D842E 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 00007F00D4FC8725 __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 00007F850AD13C70 Unknown Unknown Unknown
libmpi.so.12 00007F84FBB19126 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F84FBCB8745 Unknown Unknown Unknown
libmpi.so.12 00007F84FBCB42F2 Unknown Unknown Unknown
libmpi.so.12 00007F84FBACB033 Unknown Unknown Unknown
libmpi.so.12 00007F84FBACD0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F84FC74942E 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 00007F84FB239725 __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 00007FD33471AC70 Unknown Unknown Unknown
libmpi.so.12 00007FD32551FCFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FD3256BF745 Unknown Unknown Unknown
libmpi.so.12 00007FD3256BB2F2 Unknown Unknown Unknown
libmpi.so.12 00007FD3254D2033 Unknown Unknown Unknown
libmpi.so.12 00007FD3254D40BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FD32615042E 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 00007FD324C40725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************