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 4 (rank 4, local rank 4, local size 6) : Tesla K80
Using device 1 (rank 1, local rank 1, 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
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 0.319667352887E+04 0.31967E+04 -0.73509E+04 1230 0.184E+03
DAV: 2 0.125336114408E+04 -0.19433E+04 -0.18725E+04 1152 0.583E+02
DAV: 3 0.834043179083E+03 -0.41932E+03 -0.40077E+03 1212 0.241E+02
DAV: 4 0.796819258298E+03 -0.37224E+02 -0.35563E+02 1284 0.769E+01
DAV: 5 0.795450330585E+03 -0.13689E+01 -0.13545E+01 1308 0.138E+01 0.615E+01
DAV: 6 0.750819883888E+03 -0.44630E+02 -0.18115E+02 1452 0.735E+01 0.675E+01
DAV: 7 0.822507935510E+03 0.71688E+02 -0.18434E+02 1560 0.369E+01 0.288E+01
DAV: 8 0.826615227918E+03 0.41073E+01 -0.99867E+01 1428 0.420E+01 0.269E+01
DAV: 9 0.838748613768E+03 0.12133E+02 -0.33246E+01 1590 0.252E+01 0.155E+01
DAV: 10 0.839757951301E+03 0.10093E+01 -0.12362E+01 1404 0.157E+01 0.158E+01
DAV: 11 0.841086017529E+03 0.13281E+01 -0.60843E+00 1440 0.753E+00 0.125E+01
DAV: 12 0.840900178234E+03 -0.18584E+00 -0.49507E+00 1368 0.659E+00 0.168E+01
DAV: 13 0.842140506266E+03 0.12403E+01 -0.52270E+00 1266 0.282E+00 0.650E+00
DAV: 14 0.841925414773E+03 -0.21509E+00 -0.11251E+00 1464 0.326E+00 0.130E+01
DAV: 15 0.842269711741E+03 0.34430E+00 -0.15363E+00 1476 0.248E+00 0.495E+00
DAV: 16 0.842182618613E+03 -0.87093E-01 -0.13068E+00 1332 0.222E+00 0.588E+00
DAV: 17 0.842315279529E+03 0.13266E+00 -0.29552E-01 1266 0.155E+00 0.195E+00
DAV: 18 0.842312969617E+03 -0.23099E-02 -0.99726E-02 1404 0.938E-01 0.233E+00
DAV: 19 0.842319343909E+03 0.63743E-02 -0.59405E-02 1398 0.521E-01 0.888E-01
DAV: 20 0.842321087131E+03 0.17432E-02 -0.11197E-02 1260 0.263E-01 0.379E-01
DAV: 21 0.842319806428E+03 -0.12807E-02 -0.26156E-03 1254 0.152E-01 0.252E-01
DAV: 22 0.842319584856E+03 -0.22157E-03 -0.20092E-03 1380 0.909E-02 0.164E-01
DAV: 23 0.842319575630E+03 -0.92258E-05 -0.23956E-04 960 0.615E-02 0.128E-01
DAV: 24 0.842319575302E+03 -0.32751E-06 -0.80985E-05 972 0.259E-02
CUDA Error in cuda_main.cu, line 229: uncorrectable ECC error encountered
cudaDeviceSynchronize failed in RPROMU_GPU!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43137"
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 00007FB09F49FC70 Unknown Unknown Unknown
vasp_gpu 0000000005413E42 Unknown Unknown Unknown
vasp_gpu 00000000006E4A9A Unknown Unknown Unknown
vasp_gpu 00000000006E384E Unknown Unknown Unknown
vasp_gpu 00000000006ED2ED Unknown Unknown Unknown
vasp_gpu 0000000000EA67C1 Unknown Unknown Unknown
vasp_gpu 00000000017FAD97 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007FB08F9C5725 __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 00007F81CDFCFC70 Unknown Unknown Unknown
libmpi.so.12 00007F81BED7989E Unknown Unknown Unknown
libmpi.so.12 00007F81BED810F9 Unknown Unknown Unknown
libmpi.so.12 00007F81BED846E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F81BFA04FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 00000000006EDB61 Unknown Unknown Unknown
vasp_gpu 0000000000EA67C1 Unknown Unknown Unknown
vasp_gpu 00000000017FAD97 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007F81BE4F5725 __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 00007F5FF1CE6C70 Unknown Unknown Unknown
libmpi.so.12 00007F5FE2A912BB Unknown Unknown Unknown
libmpi.so.12 00007F5FE2A98273 Unknown Unknown Unknown
libmpi.so.12 00007F5FE2A9B6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F5FE371BFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 00000000006EDB61 Unknown Unknown Unknown
vasp_gpu 0000000000EA67C1 Unknown Unknown Unknown
vasp_gpu 00000000017FAD97 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007F5FE220C725 __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 00007F7DD8F4EC70 Unknown Unknown Unknown
libmpi.so.12 00007F7DC9D52EBF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F7DC9CF92B7 Unknown Unknown Unknown
libmpi.so.12 00007F7DC9D00273 Unknown Unknown Unknown
libmpi.so.12 00007F7DC9D036E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F7DCA983FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 00000000006EDB61 Unknown Unknown Unknown
vasp_gpu 0000000000EA67C1 Unknown Unknown Unknown
vasp_gpu 00000000017FAD97 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007F7DC9474725 __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 00007F3C5F55AC70 Unknown Unknown Unknown
libc-2.22.so 00007F3C4FB35BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F3C503615A6 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F3C503052B7 Unknown Unknown Unknown
libmpi.so.12 00007F3C5030C273 Unknown Unknown Unknown
libmpi.so.12 00007F3C5030F6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F3C50F8FFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 00000000006EDB61 Unknown Unknown Unknown
vasp_gpu 0000000000EA67C1 Unknown Unknown Unknown
vasp_gpu 00000000017FAD97 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007F3C4FA80725 __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 00007F2F42F2DC70 Unknown Unknown Unknown
libmpi.so.12 00007F2F33D32128 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F2F33CD82B7 Unknown Unknown Unknown
libmpi.so.12 00007F2F33CDF273 Unknown Unknown Unknown
libmpi.so.12 00007F2F33CE26E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F2F34962FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 00000000006EDB61 Unknown Unknown Unknown
vasp_gpu 0000000000EA67C1 Unknown Unknown Unknown
vasp_gpu 00000000017FAD97 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007F2F33453725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************