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 0 (rank 0, local rank 0, local size 6) : Tesla K80
Using device 5 (rank 5, local rank 5, local size 6) : Tesla K80
Using device 4 (rank 4, local rank 4, 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 0.293162689060E+04 0.29316E+04 -0.79084E+04 1422 0.219E+03
DAV: 2 0.853959592502E+03 -0.20777E+04 -0.20057E+04 1140 0.706E+02
DAV: 3 0.424811694767E+03 -0.42915E+03 -0.41285E+03 1236 0.250E+02
DAV: 4 0.378511709568E+03 -0.46300E+02 -0.45060E+02 1476 0.859E+01
DAV: 5 0.375754988529E+03 -0.27567E+01 -0.27208E+01 1596 0.176E+01 0.827E+02
DAV: 6 0.362948226578E+03 -0.12807E+02 -0.37026E+02 1776 0.128E+02 0.427E+02
DAV: 7 -0.947172655181E+03 -0.13101E+04 -0.12975E+04 1758 0.271E+02 0.205E+02
DAV: 8 0.403953850939E+03 0.13511E+04 -0.68397E+03 1680 0.367E+02 0.202E+02
DAV: 9 0.395911795755E+03 -0.80421E+01 -0.17003E+03 1290 0.157E+02 0.108E+02
DAV: 10 0.435604795361E+03 0.39693E+02 -0.29861E+02 1458 0.820E+01 0.843E+01
DAV: 11 0.436434756586E+03 0.82996E+00 -0.17434E+02 1380 0.387E+01 0.855E+01
DAV: 12 0.437224106655E+03 0.78935E+00 -0.93283E+01 1320 0.186E+01 0.447E+01
DAV: 13 0.447628443674E+03 0.10404E+02 -0.20954E+01 1458 0.125E+01 0.384E+01
DAV: 14 0.448913197776E+03 0.12848E+01 -0.18652E+01 1320 0.660E+00 0.287E+01
DAV: 15 0.450298185402E+03 0.13850E+01 -0.75124E+00 1254 0.427E+00 0.269E+01
DAV: 16 0.448933912971E+03 -0.13643E+01 -0.93433E+00 1200 0.439E+00 0.226E+01
DAV: 17 0.449209295704E+03 0.27538E+00 -0.41498E+00 1260 0.497E+00 0.208E+01
DAV: 18 0.449416232756E+03 0.20694E+00 -0.13848E+01 1344 0.527E+00 0.293E+01
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43648"
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 00007F249EED5C70 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 00007F248F3FB725 __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 00007F87AFB49C70 Unknown Unknown Unknown
libmpi.so.12 00007F87A094ECFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F87A0AEE745 Unknown Unknown Unknown
libmpi.so.12 00007F87A0AEA2F2 Unknown Unknown Unknown
libmpi.so.12 00007F87A0901033 Unknown Unknown Unknown
libmpi.so.12 00007F87A09030BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F87A157F42E 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 00007F87A006F725 __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 00007F1BA7BDEC70 Unknown Unknown Unknown
libmpi.so.12 00007F1B989E3CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F1B98B83745 Unknown Unknown Unknown
libmpi.so.12 00007F1B98B7F2F2 Unknown Unknown Unknown
libmpi.so.12 00007F1B98996033 Unknown Unknown Unknown
libmpi.so.12 00007F1B989980BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F1B9961442E 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 00007F1B98104725 __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 00007F3EAF6D7C70 Unknown Unknown Unknown
libc-2.22.so 00007F3E9FCB2BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F3EA04DD2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F3EA067C745 Unknown Unknown Unknown
libmpi.so.12 00007F3EA06782F2 Unknown Unknown Unknown
libmpi.so.12 00007F3EA048F033 Unknown Unknown Unknown
libmpi.so.12 00007F3EA04910BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F3EA110D42E 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 00007F3E9FBFD725 __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 00007FDF1A7D1C70 Unknown Unknown Unknown
libc-2.22.so 00007FDF0ADACBF7 __sched_yield Unknown Unknown
libmpi.so.12 00007FDF0B5D72CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FDF0B776745 Unknown Unknown Unknown
libmpi.so.12 00007FDF0B7722F2 Unknown Unknown Unknown
libmpi.so.12 00007FDF0B589033 Unknown Unknown Unknown
libmpi.so.12 00007FDF0B58B0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FDF0C20742E 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 00007FDF0ACF7725 __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 00007F486C2B7C70 Unknown Unknown Unknown
libc-2.22.so 00007F485C892BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F485D0BD2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F485D25C745 Unknown Unknown Unknown
libmpi.so.12 00007F485D2582F2 Unknown Unknown Unknown
libmpi.so.12 00007F485D06F033 Unknown Unknown Unknown
libmpi.so.12 00007F485D0710BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F485DCED42E 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 00007F485C7DD725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************