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 3 (rank 3, local rank 3, 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 0 (rank 0, local rank 0, 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 0.259332859195E+04 0.25933E+04 -0.73443E+04 1212 0.185E+03
DAV: 2 0.587204694309E+03 -0.20061E+04 -0.19319E+04 1176 0.618E+02
DAV: 3 0.137175566963E+03 -0.45003E+03 -0.43395E+03 1170 0.253E+02
DAV: 4 0.922757963900E+02 -0.44900E+02 -0.42411E+02 1260 0.849E+01
DAV: 5 0.904085696757E+02 -0.18672E+01 -0.18460E+01 1212 0.164E+01 0.801E+01
DAV: 6 0.114748017424E+03 0.24339E+02 -0.20861E+02 1716 0.121E+02 0.545E+01
DAV: 7 0.975834029030E+02 -0.17165E+02 -0.28188E+02 1536 0.591E+01 0.462E+01
DAV: 8 0.130932858228E+03 0.33349E+02 -0.22477E+02 1584 0.384E+01 0.286E+01
DAV: 9 0.148042240900E+03 0.17109E+02 -0.88854E+01 1620 0.328E+01 0.224E+01
DAV: 10 0.154561311903E+03 0.65191E+01 -0.24945E+01 1488 0.251E+01 0.120E+01
DAV: 11 0.152925528207E+03 -0.16358E+01 -0.15888E+01 1560 0.152E+01 0.261E+01
DAV: 12 0.153909140877E+03 0.98361E+00 -0.40560E+01 1644 0.846E+00 0.115E+01
DAV: 13 0.152589329842E+03 -0.13198E+01 -0.69921E+00 1392 0.826E+00 0.122E+01
DAV: 14 0.153517161384E+03 0.92783E+00 -0.27605E+00 1632 0.706E+00 0.109E+01
DAV: 15 0.154313452173E+03 0.79629E+00 -0.88979E-01 1536 0.490E+00 0.943E+00
DAV: 16 0.155151579371E+03 0.83813E+00 -0.47351E-01 1524 0.318E+00 0.817E+00
DAV: 17 0.155815395443E+03 0.66382E+00 -0.18387E-01 1224 0.158E+00 0.651E+00
DAV: 18 0.155946636199E+03 0.13124E+00 -0.42775E-02 1476 0.790E-01 0.598E+00
DAV: 19 0.156045229930E+03 0.98594E-01 -0.10642E-02 1416 0.491E-01 0.577E+00
DAV: 20 0.156519071604E+03 0.47384E+00 -0.10790E-02 1392 0.135E+00 0.136E+00
DAV: 21 0.156512336049E+03 -0.67356E-02 -0.16574E-02 1092 0.419E-01 0.130E+00
CUDA Error in cuda_blas.cu, line 322: uncorrectable ECC error encountered
Failed to copy from host to device!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43268"
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 00007F4D5EC58C70 Unknown Unknown Unknown
vasp_gpu 000000000540F07E Unknown Unknown Unknown
vasp_gpu 0000000000F02EF9 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 00007F4D4F17E725 __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 00007EFE25133C70 Unknown Unknown Unknown
libmpi.so.12 00007EFE15F38CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007EFE160D8745 Unknown Unknown Unknown
libmpi.so.12 00007EFE160D42F2 Unknown Unknown Unknown
libmpi.so.12 00007EFE15EEB033 Unknown Unknown Unknown
libmpi.so.12 00007EFE15EED0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007EFE16B6942E 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 00007EFE15659725 __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 00007FD4A1E4BC70 Unknown Unknown Unknown
libmpi.so.12 00007FD492C510C2 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FD492DF0745 Unknown Unknown Unknown
libmpi.so.12 00007FD492DEC2F2 Unknown Unknown Unknown
libmpi.so.12 00007FD492C03033 Unknown Unknown Unknown
libmpi.so.12 00007FD492C050BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FD49388142E 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 00007FD492371725 __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 00007F597A380C70 Unknown Unknown Unknown
libmpi.so.12 00007F596B18602C PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F596B325745 Unknown Unknown Unknown
libmpi.so.12 00007F596B3212F2 Unknown Unknown Unknown
libmpi.so.12 00007F596B138033 Unknown Unknown Unknown
libmpi.so.12 00007F596B13A0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F596BDB642E 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 00007F596A8A6725 __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 00007F10C2D39C70 Unknown Unknown Unknown
libmpi.so.12 00007F10B3B3ED01 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F10B3CDE745 Unknown Unknown Unknown
libmpi.so.12 00007F10B3CDA2F2 Unknown Unknown Unknown
libmpi.so.12 00007F10B3AF1033 Unknown Unknown Unknown
libmpi.so.12 00007F10B3AF30BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F10B476F42E 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 00007F10B325F725 __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 00007F66E0945C70 Unknown Unknown Unknown
libc-2.22.so 00007F66D0F20BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F66D174B2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F66D18EA745 Unknown Unknown Unknown
libmpi.so.12 00007F66D18E62F2 Unknown Unknown Unknown
libmpi.so.12 00007F66D16FD033 Unknown Unknown Unknown
libmpi.so.12 00007F66D16FF0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F66D237B42E 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 00007F66D0E6B725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************