Using device 5 (rank 5, local rank 5, local size 6) : Tesla K80
Using device 2 (rank 2, local rank 2, 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 1 (rank 1, local rank 1, local size 6) : Tesla K80
Using device 3 (rank 3, local rank 3, 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 0.618528159918E+04 0.61853E+04 -0.78119E+04 1350 0.211E+03
DAV: 2 0.391470612972E+04 -0.22706E+04 -0.21857E+04 1356 0.725E+02
DAV: 3 0.344779836904E+04 -0.46691E+03 -0.45166E+03 1164 0.264E+02
DAV: 4 0.340861056826E+04 -0.39188E+02 -0.38348E+02 1224 0.863E+01
DAV: 5 0.340674394382E+04 -0.18666E+01 -0.18623E+01 1500 0.183E+01 0.353E+03
DAV: 6 0.342164692955E+04 0.14903E+02 -0.37225E+02 1578 0.122E+02 0.219E+03
DAV: 7 0.108322107614E+04 -0.23384E+04 -0.20937E+04 1914 0.397E+02 0.300E+03
DAV: 8 0.380586726760E+04 0.27226E+04 -0.19970E+04 2004 0.776E+02 0.681E+02
DAV: 9 0.344727475041E+04 -0.35859E+03 -0.44119E+03 1326 0.251E+02 0.918E+02
DAV: 10 0.340076947347E+04 -0.46505E+02 -0.64968E+02 1380 0.872E+01 0.627E+02
DAV: 11 0.346341426042E+04 0.62645E+02 -0.15679E+02 1368 0.717E+01 0.473E+02
DAV: 12 0.347496397633E+04 0.11550E+02 -0.22379E+02 1332 0.383E+01 0.269E+02
DAV: 13 0.349676972703E+04 0.21806E+02 -0.16543E+02 1404 0.241E+01 0.130E+02
DAV: 14 0.350129039327E+04 0.45207E+01 -0.23667E+01 1272 0.108E+01 0.118E+02
DAV: 15 0.347430113521E+04 -0.26989E+02 -0.66775E+01 1314 0.195E+01 0.175E+02
DAV: 16 0.343856844837E+04 -0.35733E+02 -0.21496E+01 1272 0.162E+01 0.219E+02
DAV: 17 0.344801240154E+04 0.94440E+01 -0.24067E+00 1236 0.622E+00 0.209E+02
DAV: 18 0.344671370318E+04 -0.12987E+01 -0.17153E-01 1200 0.153E+00 0.208E+02
DAV: 19 0.341187719365E+04 -0.34837E+02 -0.15360E+02 1296 0.398E+01 0.666E+01
DAV: 20 0.342807737450E+04 0.16200E+02 -0.63509E+01 1380 0.198E+01 0.106E+02
DAV: 21 0.335767998180E+04 -0.70397E+02 -0.97868E+01 1356 0.223E+01 0.178E+02
DAV: 22 0.344474215849E+04 0.87062E+02 -0.72575E+01 1416 0.257E+01 0.163E+02
DAV: 23 0.345046408636E+04 0.57219E+01 -0.37426E+01 1248 0.128E+01 0.117E+02
DAV: 24 0.342906369966E+04 -0.21400E+02 -0.83138E+00 1320 0.838E+00 0.104E+02
DAV: 25 0.342652245157E+04 -0.25412E+01 -0.11338E+00 1332 0.366E+00 0.947E+01
DAV: 26 0.343141363559E+04 0.48912E+01 -0.74425E+00 1212 0.668E+00 0.540E+01
DAV: 27 0.343495796791E+04 0.35443E+01 -0.92614E-01 1200 0.322E+00 0.493E+01
DAV: 28 0.343195069192E+04 -0.30073E+01 -0.13280E+00 1212 0.377E+00 0.452E+01
DAV: 29 0.344139236836E+04 0.94417E+01 -0.14147E+01 1296 0.131E+01 0.548E+01
DAV: 30 0.343630632033E+04 -0.50860E+01 -0.13411E+01 1428 0.545E+00 0.576E+01
DAV: 31 0.343654010640E+04 0.23379E+00 -0.18739E-01 1116 0.179E+00 0.563E+01
DAV: 32 0.344784988205E+04 0.11310E+02 -0.15817E+00 1212 0.403E+00 0.454E+01
DAV: 33 0.347551426533E+04 0.27664E+02 -0.96978E+00 1224 0.646E+00 0.409E+01
DAV: 34 0.347965855437E+04 0.41443E+01 -0.13057E+00 1272 0.242E+00 0.392E+01
DAV: 35 0.348388092463E+04 0.42224E+01 -0.71417E-01 1296 0.172E+00 0.349E+01
DAV: 36 0.348519572084E+04 0.13148E+01 -0.59965E-02 1308 0.680E-01 0.346E+01
DAV: 37 0.349711849332E+04 0.11923E+02 -0.29939E+00 1212 0.444E+00 0.297E+01
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43305"
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 00007F5EE6767C70 Unknown Unknown Unknown
vasp_gpu 000000000540E2F7 Unknown Unknown Unknown
vasp_gpu 00000000006E4403 Unknown Unknown Unknown
vasp_gpu 00000000006F762D Unknown Unknown Unknown
vasp_gpu 0000000000F02B8E 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 00007F5ED6C8D725 __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 00007F50E3F0FC70 Unknown Unknown Unknown
libmpi.so.12 00007F50D4D15020 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F50D4EB4745 Unknown Unknown Unknown
libmpi.so.12 00007F50D4EB02F2 Unknown Unknown Unknown
libmpi.so.12 00007F50D4CC7033 Unknown Unknown Unknown
libmpi.so.12 00007F50D4CC90BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F50D594542E 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 00007F50D4435725 __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 00007FC0F4A0CC70 Unknown Unknown Unknown
libmpi.so.12 00007FC0E5811CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FC0E59B1745 Unknown Unknown Unknown
libmpi.so.12 00007FC0E59AD2F2 Unknown Unknown Unknown
libmpi.so.12 00007FC0E57C4033 Unknown Unknown Unknown
libmpi.so.12 00007FC0E57C60BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FC0E644242E 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 00007FC0E4F32725 __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 00007FB835A74C70 Unknown Unknown Unknown
libc-2.22.so 00007FB82604FBF7 __sched_yield Unknown Unknown
libmpi.so.12 00007FB82687A2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FB826A19745 Unknown Unknown Unknown
libmpi.so.12 00007FB826A152F2 Unknown Unknown Unknown
libmpi.so.12 00007FB82682C033 Unknown Unknown Unknown
libmpi.so.12 00007FB82682E0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FB8274AA42E 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 00007FB825F9A725 __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 00007F6516D3BC70 Unknown Unknown Unknown
libc-2.22.so 00007F6507316BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F6507B412CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F6507CE0745 Unknown Unknown Unknown
libmpi.so.12 00007F6507CDC2F2 Unknown Unknown Unknown
libmpi.so.12 00007F6507AF3033 Unknown Unknown Unknown
libmpi.so.12 00007F6507AF50BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F650877142E 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 00007F6507261725 __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 00007FB556309C70 Unknown Unknown Unknown
libc-2.22.so 00007FB5468E4BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007FB54710F2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FB5472AE745 Unknown Unknown Unknown
libmpi.so.12 00007FB5472AA2F2 Unknown Unknown Unknown
libmpi.so.12 00007FB5470C1033 Unknown Unknown Unknown
libmpi.so.12 00007FB5470C30BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FB547D3F42E 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 00007FB54682F725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************