Using device 2 (rank 2, local rank 2, local size 6) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 6) : Tesla K80
Using device 1 (rank 1, local rank 1, 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
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 0.247241504945E+04 0.24724E+04 -0.70090E+04 1170 0.187E+03
DAV: 2 0.506969356690E+03 -0.19654E+04 -0.18945E+04 1164 0.605E+02
DAV: 3 0.689068935475E+02 -0.43806E+03 -0.41762E+03 1170 0.245E+02
DAV: 4 0.264744354649E+02 -0.42432E+02 -0.40672E+02 1188 0.846E+01
DAV: 5 0.243634186239E+02 -0.21110E+01 -0.20883E+01 1356 0.174E+01 0.369E+02
DAV: 6 -0.452630574204E+01 -0.28890E+02 -0.32036E+02 1584 0.101E+02 0.260E+02
DAV: 7 -0.133270330651E+04 -0.13282E+04 -0.13095E+04 1908 0.318E+02 0.300E+02
DAV: 8 0.753013568346E+02 0.14080E+04 -0.65971E+03 1734 0.366E+02 0.865E+01
DAV: 9 0.371877112295E+02 -0.38114E+02 -0.14160E+03 1326 0.145E+02 0.422E+01
DAV: 10 0.385171285581E+02 0.13294E+01 -0.14705E+02 1308 0.532E+01 0.409E+01
DAV: 11 0.538566934020E+02 0.15340E+02 -0.46109E+01 1332 0.208E+01 0.344E+01
DAV: 12 0.582421001832E+02 0.43854E+01 -0.14145E+01 1440 0.130E+01 0.265E+01
DAV: 13 0.596314340073E+02 0.13893E+01 -0.16383E+00 1116 0.449E+00 0.226E+01
DAV: 14 0.605079897912E+02 0.87656E+00 -0.28720E-01 1596 0.201E+00 0.229E+01
DAV: 15 0.651428537422E+02 0.46349E+01 -0.20752E+00 1656 0.101E+01 0.133E+01
DAV: 16 0.660167079124E+02 0.87385E+00 -0.16342E+00 1404 0.521E+00 0.698E+00
DAV: 17 0.659448007199E+02 -0.71907E-01 -0.11688E+00 1524 0.366E+00 0.738E+00
DAV: 18 0.660395656624E+02 0.94765E-01 -0.10249E+00 1272 0.286E+00 0.734E+00
DAV: 19 0.655238928155E+02 -0.51567E+00 -0.42746E+00 1740 0.523E+00 0.130E+01
DAV: 20 0.658835453473E+02 0.35965E+00 -0.51257E-01 1188 0.229E+00 0.111E+01
DAV: 21 0.659982941576E+02 0.11475E+00 -0.55972E-02 1080 0.786E-01 0.106E+01
DAV: 22 0.662028691063E+02 0.20457E+00 -0.96219E-02 1488 0.749E-01 0.828E+00
DAV: 23 0.663829605345E+02 0.18009E+00 -0.52452E-01 1512 0.117E+00 0.453E+00
DAV: 24 0.663452093206E+02 -0.37751E-01 -0.45526E-02 1308 0.105E+00 0.311E+00
DAV: 25 0.663859547453E+02 0.40745E-01 -0.72112E-02 1428 0.914E-01 0.191E+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-task43223"
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 00007FB4F276BC70 Unknown Unknown Unknown
vasp_gpu 0000000005413EA0 Unknown Unknown Unknown
vasp_gpu 0000000000F00A43 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 00007FB4E2C91725 __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 00007FED1319CC70 Unknown Unknown Unknown
libmpi.so.12 00007FED03FA1CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FED041453D0 Unknown Unknown Unknown
libmpi.so.12 00007FED03F4DAA0 Unknown Unknown Unknown
libmpi.so.12 00007FED03F516E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007FED04BD1FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F00C74 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 00007FED036C2725 __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 00007FE7AF834C70 Unknown Unknown Unknown
libmpi.so.12 00007FE7A0639CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FE7A07DD3D0 Unknown Unknown Unknown
libmpi.so.12 00007FE7A05E5AA0 Unknown Unknown Unknown
libmpi.so.12 00007FE7A05E96E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007FE7A1269FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F00C74 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 00007FE79FD5A725 __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 00007F002F542C70 Unknown Unknown Unknown
libmpi.so.12 00007F0020348002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F00204EA243 Unknown Unknown Unknown
libmpi.so.12 00007F00202F34B8 Unknown Unknown Unknown
libmpi.so.12 00007F00202F76E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F0020F77FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F00C74 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 00007F001FA68725 __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 00007F552756AC70 Unknown Unknown Unknown
libmpi.so.12 00007F5518370E89 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F5518512243 Unknown Unknown Unknown
libmpi.so.12 00007F551831B4B8 Unknown Unknown Unknown
libmpi.so.12 00007F551831F6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F5518F9FFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F00C74 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 00007F5517A90725 __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 00007F65E03AEC70 Unknown Unknown Unknown
libc-2.22.so 00007F65D0989BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F65D11B42CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F65D1356243 Unknown Unknown Unknown
libmpi.so.12 00007F65D115F4B8 Unknown Unknown Unknown
libmpi.so.12 00007F65D11636E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F65D1DE3FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F00C74 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 00007F65D08D4725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************