Using device 2 (rank 2, local rank 2, 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 5 (rank 5, local rank 5, 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 0.245413782692E+04 0.24541E+04 -0.68702E+04 1146 0.185E+03
DAV: 2 0.469142075136E+03 -0.19850E+04 -0.19075E+04 1164 0.601E+02
DAV: 3 0.211284646758E+02 -0.44801E+03 -0.42904E+03 1158 0.249E+02
DAV: 4 -0.224848240823E+02 -0.43613E+02 -0.41955E+02 1272 0.849E+01
DAV: 5 -0.241325548762E+02 -0.16477E+01 -0.16361E+01 1236 0.163E+01 0.151E+02
DAV: 6 0.982916174216E+00 0.25115E+02 -0.16656E+02 1608 0.964E+01 0.532E+01
DAV: 7 -0.117612485478E+03 -0.11860E+03 -0.86957E+02 1800 0.125E+02 0.103E+02
DAV: 8 -0.209379290089E+02 0.96675E+02 -0.48319E+02 1464 0.654E+01 0.445E+01
DAV: 9 0.175621579173E+01 0.22694E+02 -0.15705E+02 1440 0.448E+01 0.351E+01
DAV: 10 0.132922517402E+02 0.11536E+02 -0.38022E+01 1548 0.271E+01 0.206E+01
DAV: 11 0.192213647940E+02 0.59291E+01 -0.12796E+01 1536 0.171E+01 0.287E+01
DAV: 12 0.210307232063E+02 0.18094E+01 -0.20422E+01 1524 0.134E+01 0.157E+01
DAV: 13 0.220940899786E+02 0.10634E+01 -0.59722E+00 1320 0.807E+00 0.135E+01
DAV: 14 0.213311036519E+02 -0.76299E+00 -0.29248E+00 1536 0.581E+00 0.142E+01
DAV: 15 0.225819831404E+02 0.12509E+01 -0.44692E+00 1464 0.830E+00 0.899E+00
DAV: 16 0.227926015150E+02 0.21062E+00 -0.23269E+00 1620 0.614E+00 0.695E+00
DAV: 17 0.231473425933E+02 0.35474E+00 -0.77033E-01 1392 0.315E+00 0.462E+00
DAV: 18 0.232043677041E+02 0.57025E-01 -0.15092E-01 1428 0.146E+00 0.445E+00
DAV: 19 0.231726144837E+02 -0.31753E-01 -0.41913E-01 1620 0.157E+00 0.753E+00
DAV: 20 0.233403549862E+02 0.16774E+00 -0.15783E-01 1296 0.882E-01 0.381E+00
DAV: 21 0.233234027363E+02 -0.16952E-01 -0.47818E-02 1620 0.862E-01 0.408E+00
DAV: 22 0.233992840838E+02 0.75881E-01 -0.51856E-02 1728 0.925E-01 0.246E+00
DAV: 23 0.234100986214E+02 0.10815E-01 -0.25604E-02 1584 0.745E-01 0.150E+00
DAV: 24 0.234156980533E+02 0.55994E-02 -0.13611E-02 1620 0.593E-01 0.698E-01
DAV: 25 0.234160906614E+02 0.39261E-03 -0.46569E-03 1536 0.269E-01 0.499E-01
DAV: 26 0.234175244752E+02 0.14338E-02 -0.18670E-03 1704 0.288E-01 0.236E-01
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43560"
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 00007F2B163E7C70 Unknown Unknown Unknown
vasp_gpu 000000000540E2F7 Unknown Unknown Unknown
vasp_gpu 0000000000EFA93E 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 00007F2B0690D725 __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 00007FDD7CE37C70 Unknown Unknown Unknown
libmpi.so.12 00007FDD6DC3CCFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FDD6DDDC745 Unknown Unknown Unknown
libmpi.so.12 00007FDD6DDD82F2 Unknown Unknown Unknown
libmpi.so.12 00007FDD6DBEF033 Unknown Unknown Unknown
libmpi.so.12 00007FDD6DBF10BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FDD6E86D42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F0801E 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 00007FDD6D35D725 __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 00007FA5652B0C70 Unknown Unknown Unknown
libmpi.so.12 00007FA5560B60C2 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FA556255745 Unknown Unknown Unknown
libmpi.so.12 00007FA5562512F2 Unknown Unknown Unknown
libmpi.so.12 00007FA556068033 Unknown Unknown Unknown
libmpi.so.12 00007FA55606A0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FA556CE642E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F0801E 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 00007FA5557D6725 __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 00007FB0A440CC70 Unknown Unknown Unknown
libmpi.so.12 00007FB095211CF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FB0953B1745 Unknown Unknown Unknown
libmpi.so.12 00007FB0953AD2F2 Unknown Unknown Unknown
libmpi.so.12 00007FB0951C4033 Unknown Unknown Unknown
libmpi.so.12 00007FB0951C60BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FB095E4242E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F0801E 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 00007FB094932725 __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 00007FDC1FC45C70 Unknown Unknown Unknown
libmpi.so.12 00007FDC10A4B002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FDC10BEA745 Unknown Unknown Unknown
libmpi.so.12 00007FDC10BE62F2 Unknown Unknown Unknown
libmpi.so.12 00007FDC109FD033 Unknown Unknown Unknown
libmpi.so.12 00007FDC109FF0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FDC1167B42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F0801E 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 00007FDC1016B725 __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 00007F44F3F21C70 Unknown Unknown Unknown
libmpi.so.12 00007F44E4D26CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F44E4EC6745 Unknown Unknown Unknown
libmpi.so.12 00007F44E4EC22F2 Unknown Unknown Unknown
libmpi.so.12 00007F44E4CD9033 Unknown Unknown Unknown
libmpi.so.12 00007F44E4CDB0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F44E595742E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F0801E 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 00007F44E4447725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************