Using device 5 (rank 5, local rank 5, local size 6) : Tesla K80
Using device 4 (rank 4, local rank 4, 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 0.292949787138E+04 0.29295E+04 -0.79173E+04 1422 0.215E+03
DAV: 2 0.818316781277E+03 -0.21112E+04 -0.20218E+04 1164 0.711E+02
DAV: 3 0.380174450492E+03 -0.43814E+03 -0.42125E+03 1248 0.252E+02
DAV: 4 0.340349496301E+03 -0.39825E+02 -0.38595E+02 1416 0.850E+01
DAV: 5 0.338281586239E+03 -0.20679E+01 -0.20486E+01 1728 0.167E+01 0.112E+03
DAV: 6 0.377286186581E+03 0.39005E+02 -0.20344E+02 1548 0.110E+02 0.537E+02
DAV: 7 0.172147279400E+03 -0.20514E+03 -0.81344E+02 1428 0.114E+02 0.192E+02
DAV: 8 0.299646569139E+03 0.12750E+03 -0.44995E+02 1536 0.743E+01 0.908E+01
DAV: 9 0.353041922697E+03 0.53395E+02 -0.20303E+02 1284 0.418E+01 0.500E+01
DAV: 10 0.380645413761E+03 0.27603E+02 -0.54352E+01 1320 0.303E+01 0.189E+02
DAV: 11 0.374458581512E+03 -0.61868E+01 -0.73610E+00 1284 0.971E+00 0.187E+02
DAV: 12 0.373401161991E+03 -0.10574E+01 -0.62276E-01 1614 0.281E+00 0.189E+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-task43248"
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 00007FC7F1247C70 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 00007FC7E176D725 __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 00007F356035FC70 Unknown Unknown Unknown
libmpi.so.12 00007F3551165E8E PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F3551304745 Unknown Unknown Unknown
libmpi.so.12 00007F35513002F2 Unknown Unknown Unknown
libmpi.so.12 00007F3551117033 Unknown Unknown Unknown
libmpi.so.12 00007F35511190BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F3551D9542E 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 00007F3550885725 __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 00007FDFA57CCC70 Unknown Unknown Unknown
libmpi.so.12 00007FDF965D2358 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FDF96771745 Unknown Unknown Unknown
libmpi.so.12 00007FDF9676D2F2 Unknown Unknown Unknown
libmpi.so.12 00007FDF96584033 Unknown Unknown Unknown
libmpi.so.12 00007FDF965860BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FDF9720242E 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 00007FDF95CF2725 __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 00007FF4819BBC70 Unknown Unknown Unknown
libmpi.so.12 00007FF4727C0CF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FF472960745 Unknown Unknown Unknown
libmpi.so.12 00007FF47295C2F2 Unknown Unknown Unknown
libmpi.so.12 00007FF472773033 Unknown Unknown Unknown
libmpi.so.12 00007FF4727750BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FF4733F142E 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 00007FF471EE1725 __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 00007FA92CA0AC70 Unknown Unknown Unknown
libmpi.so.12 00007FA91D80FCF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FA91D9AF745 Unknown Unknown Unknown
libmpi.so.12 00007FA91D9AB2F2 Unknown Unknown Unknown
libmpi.so.12 00007FA91D7C2033 Unknown Unknown Unknown
libmpi.so.12 00007FA91D7C40BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FA91E44042E 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 00007FA91CF30725 __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 00007F3DC6D5CC70 Unknown Unknown Unknown
libc-2.22.so 00007F3DB7337BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F3DB7B622CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F3DB7D01745 Unknown Unknown Unknown
libmpi.so.12 00007F3DB7CFD2F2 Unknown Unknown Unknown
libmpi.so.12 00007F3DB7B14033 Unknown Unknown Unknown
libmpi.so.12 00007F3DB7B160BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F3DB879242E 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 00007F3DB7282725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************