Using device 2 (rank 2, local rank 2, 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 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
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 0.229635046839E+04 0.22964E+04 -0.70389E+04 1188 0.183E+03
DAV: 2 0.424614566564E+03 -0.18717E+04 -0.17996E+04 1140 0.588E+02
DAV: 3 0.128432352449E+02 -0.41177E+03 -0.39150E+03 1170 0.238E+02
DAV: 4 -0.247066341990E+02 -0.37550E+02 -0.36055E+02 1224 0.794E+01
DAV: 5 -0.263589875520E+02 -0.16524E+01 -0.16343E+01 1296 0.157E+01 0.372E+01
DAV: 6 -0.386747342800E+02 -0.12316E+02 -0.25957E+02 1704 0.870E+01 0.448E+01
DAV: 7 -0.165443689702E+02 0.22130E+02 -0.14833E+02 1680 0.443E+01 0.340E+01
DAV: 8 -0.498288102935E-01 0.16495E+02 -0.66617E+01 1548 0.281E+01 0.200E+01
DAV: 9 0.478291303376E+01 0.48327E+01 -0.34211E+01 1512 0.188E+01 0.145E+01
DAV: 10 0.631542288445E+01 0.15325E+01 -0.22893E+01 1476 0.185E+01 0.124E+01
DAV: 11 0.701785105827E+01 0.70243E+00 -0.41851E+00 1386 0.820E+00 0.110E+01
DAV: 12 0.731182847422E+01 0.29398E+00 -0.74961E+00 1560 0.669E+00 0.697E+00
DAV: 13 0.772358429448E+01 0.41176E+00 -0.14691E+00 1704 0.556E+00 0.418E+00
DAV: 14 0.782629368730E+01 0.10271E+00 -0.62921E-01 1704 0.402E+00 0.334E+00
DAV: 15 0.789222838565E+01 0.65935E-01 -0.18209E-01 1608 0.165E+00 0.153E+00
DAV: 16 0.790081768872E+01 0.85893E-02 -0.38288E-02 1584 0.113E+00 0.797E-01
DAV: 17 0.789882289996E+01 -0.19948E-02 -0.22835E-02 1476 0.705E-01 0.726E-01
DAV: 18 0.790082363438E+01 0.20007E-02 -0.19774E-02 1536 0.665E-01 0.517E-01
DAV: 19 0.790231556042E+01 0.14919E-02 -0.94314E-03 1536 0.393E-01 0.270E-01
DAV: 20 0.790253289396E+01 0.21733E-03 -0.20577E-03 1524 0.212E-01 0.114E-01
DAV: 21 0.790247855117E+01 -0.54343E-04 -0.43273E-04 1200 0.105E-01 0.486E-02
DAV: 22 0.790241217705E+01 -0.66374E-04 -0.19479E-04 1260 0.747E-02 0.479E-02
CUDA Error in cuda_main.cu, line 229: uncorrectable ECC error encountered
cudaDeviceSynchronize failed in RPROMU_GPU!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43726"
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 00007F195AAB9C70 Unknown Unknown Unknown
vasp_gpu 0000000005413E42 Unknown Unknown Unknown
vasp_gpu 00000000006E4D83 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 00007F194AFDF725 __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 00007FEDAFE23C70 Unknown Unknown Unknown
libmpi.so.12 00007FEDA0C28CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FEDA0DC8745 Unknown Unknown Unknown
libmpi.so.12 00007FEDA0DC42F2 Unknown Unknown Unknown
libmpi.so.12 00007FEDA0BDB033 Unknown Unknown Unknown
libmpi.so.12 00007FEDA0BDD0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FEDA185942E 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 00007FEDA0349725 __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 00007F02FBF22C70 Unknown Unknown Unknown
libmpi.so.12 00007F02ECD27CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F02ECEC7745 Unknown Unknown Unknown
libmpi.so.12 00007F02ECEC32F2 Unknown Unknown Unknown
libmpi.so.12 00007F02ECCDA033 Unknown Unknown Unknown
libmpi.so.12 00007F02ECCDC0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F02ED95842E 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 00007F02EC448725 __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 00007FEE77866C70 Unknown Unknown Unknown
libmpi.so.12 00007FEE6866C101 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FEE6880B745 Unknown Unknown Unknown
libmpi.so.12 00007FEE688072F2 Unknown Unknown Unknown
libmpi.so.12 00007FEE6861E033 Unknown Unknown Unknown
libmpi.so.12 00007FEE686200BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FEE6929C42E 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 00007FEE67D8C725 __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 00007FA3E4624C70 Unknown Unknown Unknown
libmpi.so.12 00007FA3D542A002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FA3D55C9745 Unknown Unknown Unknown
libmpi.so.12 00007FA3D55C52F2 Unknown Unknown Unknown
libmpi.so.12 00007FA3D53DC033 Unknown Unknown Unknown
libmpi.so.12 00007FA3D53DE0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FA3D605A42E 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 00007FA3D4B4A725 __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 00007F4F14D38C70 Unknown Unknown Unknown
libc-2.22.so 00007F4F05313BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F4F05B3E2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F4F05CDD745 Unknown Unknown Unknown
libmpi.so.12 00007F4F05CD92F2 Unknown Unknown Unknown
libmpi.so.12 00007F4F05AF0033 Unknown Unknown Unknown
libmpi.so.12 00007F4F05AF20BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F4F0676E42E 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 00007F4F0525E725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************