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
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 0.249623898431E+04 0.24962E+04 -0.73161E+04 1212 0.190E+03
DAV: 2 0.556067277595E+03 -0.19402E+04 -0.18612E+04 1140 0.625E+02
DAV: 3 0.143013615482E+03 -0.41305E+03 -0.39361E+03 1152 0.242E+02
DAV: 4 0.101543363556E+03 -0.41470E+02 -0.38794E+02 1248 0.814E+01
DAV: 5 0.992862795644E+02 -0.22571E+01 -0.22268E+01 1452 0.174E+01 0.116E+02
DAV: 6 -0.292595570030E+02 -0.12855E+03 -0.68135E+02 1704 0.934E+01 0.104E+02
DAV: 7 0.115005560760E+03 0.14427E+03 -0.86591E+02 1680 0.726E+01 0.705E+01
DAV: 8 0.490921922433E+02 -0.65913E+02 -0.80755E+02 1680 0.774E+01 0.549E+01
DAV: 9 0.966494612487E+02 0.47557E+02 -0.31920E+02 1500 0.581E+01 0.421E+01
DAV: 10 0.125759205638E+03 0.29110E+02 -0.89364E+01 1542 0.358E+01 0.237E+01
DAV: 11 0.133766208109E+03 0.80070E+01 -0.24118E+01 1620 0.202E+01 0.165E+01
DAV: 12 0.136142339515E+03 0.23761E+01 -0.11980E+01 1368 0.105E+01 0.120E+01
DAV: 13 0.137155505907E+03 0.10132E+01 -0.58924E+00 1632 0.707E+00 0.139E+01
DAV: 14 0.136902546832E+03 -0.25296E+00 -0.12907E+01 1410 0.461E+00 0.115E+01
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43890"
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 00007FCCC396DC70 Unknown Unknown Unknown
vasp_gpu 000000000540E367 Unknown Unknown Unknown
vasp_gpu 0000000000F052A8 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 00007FCCB3E93725 __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 00007F04992A2C70 Unknown Unknown Unknown
libmpi.so.12 00007F048A0A8002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F048A247745 Unknown Unknown Unknown
libmpi.so.12 00007F048A2432F2 Unknown Unknown Unknown
libmpi.so.12 00007F048A05A033 Unknown Unknown Unknown
libmpi.so.12 00007F048A05C0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F048ACD842E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007F04897C8725 __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 00007F97497FEC70 Unknown Unknown Unknown
libmpi.so.12 00007F973A603CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F973A7A3745 Unknown Unknown Unknown
libmpi.so.12 00007F973A79F2F2 Unknown Unknown Unknown
libmpi.so.12 00007F973A5B6033 Unknown Unknown Unknown
libmpi.so.12 00007F973A5B80BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F973B23442E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007F9739D24725 __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 00007FB8BF6E8C70 Unknown Unknown Unknown
libmpi.so.12 00007FB8B04EE00B PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FB8B068D745 Unknown Unknown Unknown
libmpi.so.12 00007FB8B06892F2 Unknown Unknown Unknown
libmpi.so.12 00007FB8B04A0033 Unknown Unknown Unknown
libmpi.so.12 00007FB8B04A20BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FB8B111E42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007FB8AFC0E725 __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 00007F8D18066C70 Unknown Unknown Unknown
libc-2.22.so 00007F8D08641BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F8D08E6C2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F8D0900B745 Unknown Unknown Unknown
libmpi.so.12 00007F8D090072F2 Unknown Unknown Unknown
libmpi.so.12 00007F8D08E1E033 Unknown Unknown Unknown
libmpi.so.12 00007F8D08E200BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F8D09A9C42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007F8D0858C725 __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 00007F216D10FC70 Unknown Unknown Unknown
libc-2.22.so 00007F215D6EABF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F215DF152CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F215E0B4745 Unknown Unknown Unknown
libmpi.so.12 00007F215E0B02F2 Unknown Unknown Unknown
libmpi.so.12 00007F215DEC7033 Unknown Unknown Unknown
libmpi.so.12 00007F215DEC90BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F215EB4542E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F03464 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 00007F215D635725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************