Using device 5 (rank 5, local rank 5, 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 0 (rank 0, local rank 0, local size 6) : Tesla K80
Using device 3 (rank 3, local rank 3, 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 0.231721019086E+04 0.23172E+04 -0.67754E+04 1080 0.184E+03
DAV: 2 0.378176322242E+03 -0.19390E+04 -0.18719E+04 1176 0.583E+02
DAV: 3 -0.360090848662E+02 -0.41419E+03 -0.39332E+03 1170 0.237E+02
DAV: 4 -0.751068252263E+02 -0.39098E+02 -0.36970E+02 1176 0.801E+01
DAV: 5 -0.771695162344E+02 -0.20627E+01 -0.20378E+01 1428 0.171E+01 0.294E+01
DAV: 6 -0.936654443095E+02 -0.16496E+02 -0.13521E+02 1596 0.752E+01 0.434E+01
DAV: 7 -0.717238798313E+02 0.21942E+02 -0.75228E+01 1596 0.319E+01 0.289E+01
DAV: 8 -0.618429777419E+02 0.98809E+01 -0.39078E+01 1452 0.208E+01 0.194E+01
DAV: 9 -0.614589672093E+02 0.38401E+00 -0.19238E+01 1362 0.138E+01 0.186E+01
DAV: 10 -0.584767406921E+02 0.29822E+01 -0.56237E+00 1608 0.115E+01 0.803E+00
DAV: 11 -0.584375889302E+02 0.39152E-01 -0.42509E+00 1584 0.762E+00 0.900E+00
DAV: 12 -0.584903490802E+02 -0.52760E-01 -0.76413E+00 1524 0.593E+00 0.882E+00
DAV: 13 -0.581231095386E+02 0.36724E+00 -0.22507E+00 1536 0.421E+00 0.596E+00
DAV: 14 -0.580240822404E+02 0.99027E-01 -0.16300E+00 1524 0.338E+00 0.451E+00
DAV: 15 -0.579670840601E+02 0.56998E-01 -0.87856E-01 1428 0.234E+00 0.436E+00
DAV: 16 -0.578861753448E+02 0.80909E-01 -0.19188E-01 1356 0.133E+00 0.156E+00
DAV: 17 -0.578977125121E+02 -0.11537E-01 -0.65565E-02 1452 0.904E-01 0.163E+00
DAV: 18 -0.578932635927E+02 0.44489E-02 -0.24989E-02 1428 0.544E-01 0.107E+00
DAV: 19 -0.578939957499E+02 -0.73216E-03 -0.23235E-02 1500 0.533E-01 0.654E-01
DAV: 20 -0.578939653100E+02 0.30440E-04 -0.96285E-03 1428 0.334E-01 0.204E-01
DAV: 21 -0.578945896940E+02 -0.62438E-03 -0.21818E-03 1212 0.174E-01 0.115E-01
DAV: 22 -0.578947408972E+02 -0.15120E-03 -0.38869E-04 1428 0.895E-02 0.640E-02
DAV: 23 -0.578948225231E+02 -0.81626E-04 -0.14741E-04 1044 0.585E-02 0.551E-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-task43187"
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 00007F58293B3C70 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 00007F58198D9725 __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 00007F278C81CC70 Unknown Unknown Unknown
libmpi.so.12 00007F277D5C72B9 Unknown Unknown Unknown
libmpi.so.12 00007F277D5CE273 Unknown Unknown Unknown
libmpi.so.12 00007F277D5D16E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F277E251FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 0000000000F0580E 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 00007F277CD42725 __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 00007FD3FF562C70 Unknown Unknown Unknown
libmpi.so.12 00007FD3F030D2B9 Unknown Unknown Unknown
libmpi.so.12 00007FD3F0314273 Unknown Unknown Unknown
libmpi.so.12 00007FD3F03176E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007FD3F0F97FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 0000000000F0580E 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 00007FD3EFA88725 __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 00007F8B54CD2C70 Unknown Unknown Unknown
libmpi.so.12 00007F8B45A7C89E Unknown Unknown Unknown
libmpi.so.12 00007F8B45A840F9 Unknown Unknown Unknown
libmpi.so.12 00007F8B45A876E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F8B46707FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 0000000000F0580E 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 00007F8B451F8725 __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 00007F0E9AD66C70 Unknown Unknown Unknown
libmpi.so.12 00007F0E8BB112C0 Unknown Unknown Unknown
libmpi.so.12 00007F0E8BB18273 Unknown Unknown Unknown
libmpi.so.12 00007F0E8BB1B6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F0E8C79BFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 0000000000F0580E 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 00007F0E8B28C725 __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 00007F07B03BCC70 Unknown Unknown Unknown
libmpi.so.12 00007F07A11C1281 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F07A11672B7 Unknown Unknown Unknown
libmpi.so.12 00007F07A116E273 Unknown Unknown Unknown
libmpi.so.12 00007F07A11716E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F07A1DF1FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 0000000000F0580E 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 00007F07A08E2725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************