Using device 1 (rank 1, local rank 1, 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 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 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 0.246011545821E+04 0.24601E+04 -0.71258E+04 1194 0.186E+03
DAV: 2 0.529550586787E+03 -0.19306E+04 -0.18544E+04 1140 0.605E+02
DAV: 3 0.978948206079E+02 -0.43166E+03 -0.41102E+03 1194 0.244E+02
DAV: 4 0.585155567780E+02 -0.39379E+02 -0.38082E+02 1200 0.817E+01
DAV: 5 0.566851751657E+02 -0.18304E+01 -0.18106E+01 1272 0.165E+01 0.363E+02
DAV: 6 0.637447929058E+02 0.70596E+01 -0.17318E+02 1788 0.970E+01 0.187E+02
DAV: 7 -0.385392527002E+03 -0.44914E+03 -0.42764E+03 1986 0.208E+02 0.160E+02
DAV: 8 -0.275203031723E+02 0.35787E+03 -0.16300E+03 1656 0.156E+02*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43476"
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 00007F916B2F5C70 Unknown Unknown Unknown
vasp_gpu 000000000540E2F7 Unknown Unknown Unknown
vasp_gpu 000000000091553A Unknown Unknown Unknown
vasp_gpu 0000000000A127AC Unknown Unknown Unknown
vasp_gpu 0000000000F7F18A Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007F915B81B725 __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 00007FE8649C3C70 Unknown Unknown Unknown
libmpi.so.12 00007FE8557C8CF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FE85596B243 Unknown Unknown Unknown
libmpi.so.12 00007FE8557744B8 Unknown Unknown Unknown
libmpi.so.12 00007FE8557786E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007FE8563F8FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 00000000005CE768 Unknown Unknown Unknown
vasp_gpu 0000000000915D3C Unknown Unknown Unknown
vasp_gpu 0000000000A127AC Unknown Unknown Unknown
vasp_gpu 0000000000F7F18A Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007FE854EE9725 __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 00007F8EA46D4C70 Unknown Unknown Unknown
libmpi.so.12 00007F8E954DA020 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F8E9567C243 Unknown Unknown Unknown
libmpi.so.12 00007F8E954854B8 Unknown Unknown Unknown
libmpi.so.12 00007F8E954896E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F8E96109FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 00000000005CE768 Unknown Unknown Unknown
vasp_gpu 0000000000915D3C Unknown Unknown Unknown
vasp_gpu 0000000000A127AC Unknown Unknown Unknown
vasp_gpu 0000000000F7F18A Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007F8E94BFA725 __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 00007F474890FC70 Unknown Unknown Unknown
libc-2.22.so 00007F4738EEABF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F47397152CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F47398B83D0 Unknown Unknown Unknown
libmpi.so.12 00007F47396C0AA0 Unknown Unknown Unknown
libmpi.so.12 00007F47396C46E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F473A344FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 00000000005CE768 Unknown Unknown Unknown
vasp_gpu 0000000000915D3C Unknown Unknown Unknown
vasp_gpu 0000000000A127AC Unknown Unknown Unknown
vasp_gpu 0000000000F7F18A Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007F4738E35725 __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 00007F7611BD8C70 Unknown Unknown Unknown
libc-2.22.so 00007F76021B3BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F76029DE2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F7602B80243 Unknown Unknown Unknown
libmpi.so.12 00007F76029894B8 Unknown Unknown Unknown
libmpi.so.12 00007F760298D6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F760360DFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 00000000005CE768 Unknown Unknown Unknown
vasp_gpu 0000000000915D3C Unknown Unknown Unknown
vasp_gpu 0000000000A127AC Unknown Unknown Unknown
vasp_gpu 0000000000F7F18A Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007F76020FE725 __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 00007F571FDD9C70 Unknown Unknown Unknown
libc-2.22.so 00007F57103B4BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F5710BDF2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F5710D823D0 Unknown Unknown Unknown
libmpi.so.12 00007F5710B8AAA0 Unknown Unknown Unknown
libmpi.so.12 00007F5710B8E6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F571180EFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 00000000005CE768 Unknown Unknown Unknown
vasp_gpu 0000000000915D3C Unknown Unknown Unknown
vasp_gpu 0000000000A127AC Unknown Unknown Unknown
vasp_gpu 0000000000F7F18A Unknown Unknown Unknown
vasp_gpu 0000000001813C76 Unknown Unknown Unknown
vasp_gpu 000000000043FC9E Unknown Unknown Unknown
libc-2.22.so 00007F57102FF725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************