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 1 (rank 1, local rank 1, 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 0.228998899819E+04 0.22900E+04 -0.69270E+04 1140 0.183E+03
DAV: 2 0.306290360512E+03 -0.19837E+04 -0.19054E+04 1188 0.570E+02
DAV: 3 -0.108747585622E+03 -0.41504E+03 -0.40394E+03 1146 0.240E+02
DAV: 4 -0.140363032638E+03 -0.31615E+02 -0.31123E+02 1188 0.746E+01
DAV: 5 -0.141611830792E+03 -0.12488E+01 -0.12450E+01 1260 0.145E+01 0.291E+01
DAV: 6 -0.118666599244E+03 0.22945E+02 -0.91051E+01 1620 0.791E+01 0.111E+01
DAV: 7 -0.118757669842E+03 -0.91071E-01 -0.12443E+01 1356 0.164E+01 0.778E+00
DAV: 8 -0.118507907828E+03 0.24976E+00 -0.34186E+00 1536 0.998E+00 0.450E+00
DAV: 9 -0.118253953375E+03 0.25395E+00 -0.10291E+00 1440 0.623E+00 0.115E+00
DAV: 10 -0.118247073306E+03 0.68801E-02 -0.21026E-01 1416 0.241E+00 0.591E-01
DAV: 11 -0.118248510676E+03 -0.14374E-02 -0.72049E-02 1416 0.145E+00 0.421E-01
DAV: 12 -0.118247883239E+03 0.62744E-03 -0.18211E-02 1404 0.957E-01 0.236E-01
DAV: 13 -0.118248396000E+03 -0.51276E-03 -0.60604E-03 1308 0.378E-01 0.113E-01
DAV: 14 -0.118248796239E+03 -0.40024E-03 -0.11196E-03 1284 0.186E-01 0.596E-02
DAV: 15 -0.118249757830E+03 -0.96159E-03 -0.76943E-04 1272 0.122E-01 0.456E-02
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-task43112"
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 00007FA9AA541C70 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 00007FA99AA67725 __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 00007FA0AC765C70 Unknown Unknown Unknown
libmpi.so.12 00007FA09D56B002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FA09D70A745 Unknown Unknown Unknown
libmpi.so.12 00007FA09D7062F2 Unknown Unknown Unknown
libmpi.so.12 00007FA09D51D033 Unknown Unknown Unknown
libmpi.so.12 00007FA09D51F0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FA09E19B42E 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 00007FA09CC8B725 __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 00007FDD540DFC70 Unknown Unknown Unknown
libmpi.so.12 00007FDD44EE4CFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FDD45084745 Unknown Unknown Unknown
libmpi.so.12 00007FDD450802F2 Unknown Unknown Unknown
libmpi.so.12 00007FDD44E97033 Unknown Unknown Unknown
libmpi.so.12 00007FDD44E990BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FDD45B1542E 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 00007FDD44605725 __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 00007F4C02071C70 Unknown Unknown Unknown
libmpi.so.12 00007F4BF2E76CF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F4BF3016745 Unknown Unknown Unknown
libmpi.so.12 00007F4BF30122F2 Unknown Unknown Unknown
libmpi.so.12 00007F4BF2E29033 Unknown Unknown Unknown
libmpi.so.12 00007F4BF2E2B0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F4BF3AA742E 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 00007F4BF2597725 __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 00007F3E1B648C70 Unknown Unknown Unknown
libmpi.so.12 00007F3E0C44E002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F3E0C5ED745 Unknown Unknown Unknown
libmpi.so.12 00007F3E0C5E92F2 Unknown Unknown Unknown
libmpi.so.12 00007F3E0C400033 Unknown Unknown Unknown
libmpi.so.12 00007F3E0C4020BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F3E0D07E42E 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 00007F3E0BB6E725 __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 00007F485DA51C70 Unknown Unknown Unknown
libmpi.so.12 00007F484E856FE4 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F484E9F6745 Unknown Unknown Unknown
libmpi.so.12 00007F484E9F22F2 Unknown Unknown Unknown
libmpi.so.12 00007F484E809033 Unknown Unknown Unknown
libmpi.so.12 00007F484E80B0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F484F48742E 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 00007F484DF77725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************