Using device 0 (rank 0, local rank 0, local size 6) : Tesla K80
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 4 (rank 4, local rank 4, 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 0.482177454503E+04 0.48218E+04 -0.77589E+04 1320 0.209E+03
DAV: 2 0.256955093354E+04 -0.22522E+04 -0.21620E+04 1224 0.702E+02
DAV: 3 0.207488118385E+04 -0.49467E+03 -0.48277E+03 1314 0.270E+02
DAV: 4 0.203657971394E+04 -0.38301E+02 -0.37317E+02 1200 0.858E+01
DAV: 5 0.203456293487E+04 -0.20168E+01 -0.20067E+01 1500 0.186E+01 0.313E+03
DAV: 6 0.209931915447E+04 0.64756E+02 -0.26326E+02 1494 0.110E+02 0.146E+03
DAV: 7 0.177326779463E+04 -0.32605E+03 -0.25286E+03 1848 0.150E+02 0.128E+02
DAV: 8 0.209697777669E+04 0.32371E+03 -0.42761E+03 1806 0.264E+02 0.191E+02
DAV: 9 0.213858867150E+04 0.41611E+02 -0.12850E+03 1404 0.148E+02 0.922E+01
DAV: 10 0.212086928525E+04 -0.17719E+02 -0.57662E+02 1524 0.610E+01 0.170E+02
DAV: 11 0.212990204005E+04 0.90328E+01 -0.61897E+01 1374 0.252E+01 0.530E+01
DAV: 12 0.213376869760E+04 0.38667E+01 -0.86592E+00 1440 0.103E+01 0.747E+01
DAV: 13 0.212855568257E+04 -0.52130E+01 -0.56526E+00 1476 0.103E+01 0.442E+01
DAV: 14 0.212646212968E+04 -0.20936E+01 -0.49012E+01 1428 0.161E+01 0.585E+01
DAV: 15 0.213446719278E+04 0.80051E+01 -0.77031E+00 1416 0.148E+01 0.515E+01
DAV: 16 0.213143521621E+04 -0.30320E+01 -0.25228E+01 1488 0.883E+00 0.682E+01
DAV: 17 0.213737118724E+04 0.59360E+01 -0.18978E+01 1572 0.221E+01 0.809E+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-task43236"
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 00007FC66B847C70 Unknown Unknown Unknown
vasp_gpu 0000000005413E42 Unknown Unknown Unknown
vasp_gpu 00000000006DF442 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 00007FC65BD6D725 __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 00007FD49E48CC70 Unknown Unknown Unknown
libmpi.so.12 00007FD48F291CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FD48F431745 Unknown Unknown Unknown
libmpi.so.12 00007FD48F42D2F2 Unknown Unknown Unknown
libmpi.so.12 00007FD48F244033 Unknown Unknown Unknown
libmpi.so.12 00007FD48F2460BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FD48FEC242E 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 00007FD48E9B2725 __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 00007F49C6B40C70 Unknown Unknown Unknown
libmpi.so.12 00007F49B7946346 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F49B7AE5745 Unknown Unknown Unknown
libmpi.so.12 00007F49B7AE12F2 Unknown Unknown Unknown
libmpi.so.12 00007F49B78F8033 Unknown Unknown Unknown
libmpi.so.12 00007F49B78FA0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F49B857642E 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 00007F49B7066725 __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 00007F0ECE7EDC70 Unknown Unknown Unknown
libmpi.so.12 00007F0EBF5F2CF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F0EBF792745 Unknown Unknown Unknown
libmpi.so.12 00007F0EBF78E2F2 Unknown Unknown Unknown
libmpi.so.12 00007F0EBF5A5033 Unknown Unknown Unknown
libmpi.so.12 00007F0EBF5A70BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F0EC022342E 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 00007F0EBED13725 __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 00007F6A36A3EC70 Unknown Unknown Unknown
libmpi.so.12 00007F6A27843FEB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F6A279E3745 Unknown Unknown Unknown
libmpi.so.12 00007F6A279DF2F2 Unknown Unknown Unknown
libmpi.so.12 00007F6A277F6033 Unknown Unknown Unknown
libmpi.so.12 00007F6A277F80BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F6A2847442E 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 00007F6A26F64725 __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 00007F69DD4FBC70 Unknown Unknown Unknown
libc-2.22.so 00007F69CDAD6BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F69CE3012CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F69CE4A0745 Unknown Unknown Unknown
libmpi.so.12 00007F69CE49C2F2 Unknown Unknown Unknown
libmpi.so.12 00007F69CE2B3033 Unknown Unknown Unknown
libmpi.so.12 00007F69CE2B50BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F69CEF3142E 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 00007F69CDA21725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************