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 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 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!
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 0.229412894960E+04 0.22941E+04 -0.69082E+04 1158 0.183E+03
DAV: 2 0.306198542733E+03 -0.19879E+04 -0.19063E+04 1200 0.578E+02
DAV: 3 -0.104701876234E+03 -0.41090E+03 -0.39996E+03 1134 0.240E+02
DAV: 4 -0.137270588762E+03 -0.32569E+02 -0.31950E+02 1212 0.754E+01
DAV: 5 -0.138489911237E+03 -0.12193E+01 -0.12157E+01 1236 0.144E+01 0.286E+01
DAV: 6 -0.115620303745E+03 0.22870E+02 -0.92227E+01 1596 0.793E+01 0.116E+01
DAV: 7 -0.116861360274E+03 -0.12411E+01 -0.33171E+01 1500 0.242E+01 0.107E+01
DAV: 8 -0.115354446032E+03 0.15069E+01 -0.23912E+00 1596 0.121E+01 0.565E+00
DAV: 9 -0.115518554217E+03 -0.16411E+00 -0.45810E+00 1428 0.895E+00 0.632E+00
DAV: 10 -0.115226133837E+03 0.29242E+00 -0.77084E+00 1644 0.108E+01 0.199E+00
DAV: 11 -0.115187016664E+03 0.39117E-01 -0.24851E-01 1470 0.294E+00 0.116E+00
DAV: 12 -0.115158164634E+03 0.28852E-01 -0.46174E-02 1464 0.142E+00 0.935E-01
DAV: 13 -0.115159410710E+03 -0.12461E-02 -0.12526E-01 1680 0.175E+00 0.119E+00
DAV: 14 -0.115151841231E+03 0.75695E-02 -0.22802E-02 1218 0.941E-01 0.903E-01
DAV: 15 -0.115144291324E+03 0.75499E-02 -0.10173E-02 1656 0.816E-01 0.366E-01
CUDA Error in cuda_main.cu, line 229: uncorrectable ECC error encountered
cudaDeviceSynchronize failed in RACC0MU_GPU!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43115"
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 00007FBDBC20BC70 Unknown Unknown Unknown
vasp_gpu 0000000005413E42 Unknown Unknown Unknown
vasp_gpu 00000000006DF7E4 Unknown Unknown Unknown
vasp_gpu 0000000000727A17 Unknown Unknown Unknown
vasp_gpu 0000000000EFF36D 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 00007FBDAC731725 __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 00007F39DD3F4C70 Unknown Unknown Unknown
libmpi.so.12 00007F39CE1F9CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F39CE399745 Unknown Unknown Unknown
libmpi.so.12 00007F39CE3952F2 Unknown Unknown Unknown
libmpi.so.12 00007F39CE1AC033 Unknown Unknown Unknown
libmpi.so.12 00007F39CE1AE0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F39CEE2A42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007F39CD91A725 __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 00007F9B93B8FC70 Unknown Unknown Unknown
libmpi.so.12 00007F9B84994FF4 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F9B84B34745 Unknown Unknown Unknown
libmpi.so.12 00007F9B84B302F2 Unknown Unknown Unknown
libmpi.so.12 00007F9B84947033 Unknown Unknown Unknown
libmpi.so.12 00007F9B849490BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F9B855C542E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007F9B840B5725 __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 00007F1A60426C70 Unknown Unknown Unknown
libmpi.so.12 00007F1A5122BCF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F1A513CB745 Unknown Unknown Unknown
libmpi.so.12 00007F1A513C72F2 Unknown Unknown Unknown
libmpi.so.12 00007F1A511DE033 Unknown Unknown Unknown
libmpi.so.12 00007F1A511E00BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F1A51E5C42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007F1A5094C725 __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 00007FDBEA66FC70 Unknown Unknown Unknown
libc-2.22.so 00007FDBDAC4ABF7 __sched_yield Unknown Unknown
libmpi.so.12 00007FDBDB4752CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FDBDB614745 Unknown Unknown Unknown
libmpi.so.12 00007FDBDB6102F2 Unknown Unknown Unknown
libmpi.so.12 00007FDBDB427033 Unknown Unknown Unknown
libmpi.so.12 00007FDBDB4290BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FDBDC0A542E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007FDBDAB95725 __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 00007F8DAB200C70 Unknown Unknown Unknown
libc-2.22.so 00007F8D9B7DBBF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F8D9C0062CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F8D9C1A5745 Unknown Unknown Unknown
libmpi.so.12 00007F8D9C1A12F2 Unknown Unknown Unknown
libmpi.so.12 00007F8D9BFB8033 Unknown Unknown Unknown
libmpi.so.12 00007F8D9BFBA0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F8D9CC3642E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007F8D9B726725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************