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
Using device 2 (rank 2, local rank 2, local size 6) : Tesla K80
Using device 3 (rank 3, local rank 3, 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
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 0.448601337871E+04 0.44860E+04 -0.80502E+04 1386 0.201E+03
DAV: 2 0.242430027278E+04 -0.20617E+04 -0.19790E+04 1164 0.684E+02
DAV: 3 0.196183037734E+04 -0.46247E+03 -0.44684E+03 1422 0.253E+02
DAV: 4 0.192484809379E+04 -0.36982E+02 -0.35991E+02 1224 0.781E+01
DAV: 5 0.192271577828E+04 -0.21323E+01 -0.21183E+01 1524 0.176E+01 0.500E+02
DAV: 6 0.197265186005E+04 0.49936E+02 -0.25591E+02 1488 0.106E+02 0.127E+02
DAV: 7 0.188947223399E+04 -0.83180E+02 -0.84567E+02 1740 0.745E+01 0.962E+01
DAV: 8 0.199719997413E+04 0.10773E+03 -0.77493E+02 1608 0.106E+02 0.598E+01
DAV: 9 0.195787272809E+04 -0.39327E+02 -0.33026E+02 1392 0.690E+01 0.854E+01
DAV: 10 0.200132424869E+04 0.43452E+02 -0.14299E+02 1356 0.416E+01 0.233E+01
DAV: 11 0.201011297422E+04 0.87887E+01 -0.28661E+01 1428 0.214E+01 0.235E+01
DAV: 12 0.201297460033E+04 0.28616E+01 -0.70440E+00 1500 0.870E+00 0.157E+01
DAV: 13 0.201511162457E+04 0.21370E+01 -0.33769E+00 1392 0.749E+00 0.237E+01
DAV: 14 0.201605110349E+04 0.93948E+00 -0.25328E+00 1200 0.219E+00 0.154E+01
DAV: 15 0.201498032468E+04 -0.10708E+01 -0.91368E+00 1332 0.493E+00 0.141E+01
DAV: 16 0.201599486920E+04 0.10145E+01 -0.71075E-01 1356 0.368E+00 0.156E+01
DAV: 17 0.201636374210E+04 0.36887E+00 -0.31223E+00 1428 0.313E+00 0.994E+00
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-task43713"
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 00007F6CED3CEC70 Unknown Unknown Unknown
vasp_gpu 0000000005413E42 Unknown Unknown Unknown
vasp_gpu 00000000006E4C6E 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 00007F6CDD8F4725 __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 00007FF3B7BD6C70 Unknown Unknown Unknown
libmpi.so.12 00007FF3A89DBCF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FF3A8B7B745 Unknown Unknown Unknown
libmpi.so.12 00007FF3A8B772F2 Unknown Unknown Unknown
libmpi.so.12 00007FF3A898E033 Unknown Unknown Unknown
libmpi.so.12 00007FF3A89900BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FF3A960C42E 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 00007FF3A80FC725 __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 00007FA406AD9C70 Unknown Unknown Unknown
libmpi.so.12 00007FA3F78DECF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FA3F7A7E745 Unknown Unknown Unknown
libmpi.so.12 00007FA3F7A7A2F2 Unknown Unknown Unknown
libmpi.so.12 00007FA3F7891033 Unknown Unknown Unknown
libmpi.so.12 00007FA3F78930BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FA3F850F42E 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 00007FA3F6FFF725 __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 00007F84320D9C70 Unknown Unknown Unknown
libmpi.so.12 00007F8422EDFE86 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F842307E745 Unknown Unknown Unknown
libmpi.so.12 00007F842307A2F2 Unknown Unknown Unknown
libmpi.so.12 00007F8422E91033 Unknown Unknown Unknown
libmpi.so.12 00007F8422E930BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F8423B0F42E 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 00007F84225FF725 __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 00007FE1FA558C70 Unknown Unknown Unknown
libmpi.so.12 00007FE1EB35DCFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FE1EB4FD745 Unknown Unknown Unknown
libmpi.so.12 00007FE1EB4F92F2 Unknown Unknown Unknown
libmpi.so.12 00007FE1EB310033 Unknown Unknown Unknown
libmpi.so.12 00007FE1EB3120BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FE1EBF8E42E 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 00007FE1EAA7E725 __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 00007F9EEAC77C70 Unknown Unknown Unknown
libmpi.so.12 00007F9EDBA7CCF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F9EDBC1C745 Unknown Unknown Unknown
libmpi.so.12 00007F9EDBC182F2 Unknown Unknown Unknown
libmpi.so.12 00007F9EDBA2F033 Unknown Unknown Unknown
libmpi.so.12 00007F9EDBA310BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F9EDC6AD42E 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 00007F9EDB19D725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************