Using device 1 (rank 1, local rank 1, local size 6) : Tesla K80
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 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!
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 0.229599345150E+04 0.22960E+04 -0.69217E+04 1152 0.183E+03
DAV: 2 0.308005690317E+03 -0.19880E+04 -0.19120E+04 1188 0.571E+02
DAV: 3 -0.108419009123E+03 -0.41642E+03 -0.40141E+03 1134 0.238E+02
DAV: 4 -0.140608877712E+03 -0.32190E+02 -0.31613E+02 1188 0.748E+01
DAV: 5 -0.141901548182E+03 -0.12927E+01 -0.12871E+01 1272 0.146E+01 0.289E+01
DAV: 6 -0.118606062555E+03 0.23295E+02 -0.86562E+01 1668 0.812E+01 0.110E+01
DAV: 7 -0.118784314464E+03 -0.17825E+00 -0.10910E+01 1140 0.119E+01 0.667E+00
DAV: 8 -0.118698423408E+03 0.85891E-01 -0.16238E+00 1716 0.103E+01 0.363E+00
DAV: 9 -0.118456421857E+03 0.24200E+00 -0.40368E-01 1668 0.661E+00 0.103E+00
DAV: 10 -0.118450053195E+03 0.63687E-02 -0.21417E-01 1356 0.250E+00 0.523E-01
DAV: 11 -0.118451240593E+03 -0.11874E-02 -0.36953E-02 1284 0.923E-01 0.326E-01
DAV: 12 -0.118452555178E+03 -0.13146E-02 -0.11377E-02 1248 0.583E-01 0.206E-01
DAV: 13 -0.118452659056E+03 -0.10388E-03 -0.28096E-03 1464 0.455E-01 0.151E-01
DAV: 14 -0.118452955095E+03 -0.29604E-03 -0.13955E-03 1512 0.276E-01 0.114E-01
DAV: 15 -0.118453761066E+03 -0.80597E-03 -0.11495E-03 1398 0.286E-01 0.535E-02
DAV: 16 -0.118454801562E+03 -0.10405E-02 -0.61173E-04 1374 0.140E-01 0.381E-02
CUDA Error in cuda_mem.cu, line 192: uncorrectable ECC error encountered
Failed to free device memory!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43113"
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 00007F33B1EB1C70 Unknown Unknown Unknown
vasp_gpu 0000000005412C05 Unknown Unknown Unknown
vasp_gpu 0000000000F05E4F 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 00007F33A23D7725 __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 00007F46D9176C70 Unknown Unknown Unknown
libmpi.so.12 00007F46C9F7BFF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F46CA11E243 Unknown Unknown Unknown
libmpi.so.12 00007F46C9F274B8 Unknown Unknown Unknown
libmpi.so.12 00007F46C9F2B6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F46CABABFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F060A8 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 00007F46C969C725 __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 00007F20F5EDEC70 Unknown Unknown Unknown
libmpi.so.12 00007F20E6CE3CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F20E6E86243 Unknown Unknown Unknown
libmpi.so.12 00007F20E6C8F4B8 Unknown Unknown Unknown
libmpi.so.12 00007F20E6C936E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F20E7913FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F060A8 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 00007F20E6404725 __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 00007FEAD82FFC70 Unknown Unknown Unknown
libmpi.so.12 00007FEAC9105002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FEAC92A83D0 Unknown Unknown Unknown
libmpi.so.12 00007FEAC90B0AA0 Unknown Unknown Unknown
libmpi.so.12 00007FEAC90B46E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007FEAC9D34FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F060A8 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 00007FEAC8825725 __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 00007F8DBA560C70 Unknown Unknown Unknown
libmpi.so.12 00007F8DAB3660C2 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F8DAB508243 Unknown Unknown Unknown
libmpi.so.12 00007F8DAB3114B8 Unknown Unknown Unknown
libmpi.so.12 00007F8DAB3156E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F8DABF95FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F060A8 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 00007F8DAAA86725 __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 00007FB901F41C70 Unknown Unknown Unknown
libc-2.22.so 00007FB8F251CBF7 __sched_yield Unknown Unknown
libmpi.so.12 00007FB8F2D472CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FB8F2EEA3D0 Unknown Unknown Unknown
libmpi.so.12 00007FB8F2CF2AA0 Unknown Unknown Unknown
libmpi.so.12 00007FB8F2CF66E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007FB8F3976FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F060A8 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 00007FB8F2467725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************