Using device 1 (rank 1, local rank 1, local size 6) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 6) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 6) : Tesla K80
Using device 2 (rank 2, local rank 2, 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
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 0.228745066728E+04 0.22875E+04 -0.68929E+04 1140 0.183E+03
DAV: 2 0.309574488690E+03 -0.19779E+04 -0.18923E+04 1188 0.577E+02
DAV: 3 -0.105554154030E+03 -0.41513E+03 -0.40218E+03 1110 0.240E+02
DAV: 4 -0.139640552171E+03 -0.34086E+02 -0.33437E+02 1188 0.768E+01
DAV: 5 -0.141149719786E+03 -0.15092E+01 -0.15036E+01 1320 0.155E+01 0.289E+01
DAV: 6 -0.117885616231E+03 0.23264E+02 -0.90855E+01 1692 0.818E+01 0.109E+01
DAV: 7 -0.117944229218E+03 -0.58613E-01 -0.10843E+01 1320 0.149E+01 0.685E+00
DAV: 8 -0.117780879799E+03 0.16335E+00 -0.21483E+00 1560 0.841E+00 0.366E+00
DAV: 9 -0.117692857622E+03 0.88022E-01 -0.83462E-01 1680 0.919E+00 0.189E+00
DAV: 10 -0.117630750893E+03 0.62107E-01 -0.27111E-01 1536 0.342E+00 0.553E-01
DAV: 11 -0.117631823280E+03 -0.10724E-02 -0.62800E-02 1440 0.155E+00 0.322E-01
DAV: 12 -0.117631468801E+03 0.35448E-03 -0.11535E-02 1476 0.881E-01 0.192E-01
DAV: 13 -0.117631797690E+03 -0.32889E-03 -0.46531E-03 1440 0.649E-01 0.969E-02
DAV: 14 -0.117632493046E+03 -0.69536E-03 -0.22587E-03 1260 0.280E-01 0.667E-02
DAV: 15 -0.117633635750E+03 -0.11427E-02 -0.80213E-04 1128 0.121E-01 0.392E-02
DAV: 16 -0.117634401317E+03 -0.76557E-03 -0.25796E-04 1284 0.122E-01 0.268E-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-task43114"
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 00007FD75D1A1C70 Unknown Unknown Unknown
vasp_gpu 0000000005413E42 Unknown Unknown Unknown
vasp_gpu 00000000006E4A9A 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 00007FD74D6C7725 __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 00007EFD21B35C70 Unknown Unknown Unknown
libmpi.so.12 00007EFD1293B126 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007EFD12ADA745 Unknown Unknown Unknown
libmpi.so.12 00007EFD12AD62F2 Unknown Unknown Unknown
libmpi.so.12 00007EFD128ED033 Unknown Unknown Unknown
libmpi.so.12 00007EFD128EF0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007EFD1356B42E 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 00007EFD1205B725 __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 00007F82D0588C70 Unknown Unknown Unknown
libmpi.so.12 00007F82C138DCF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F82C152D745 Unknown Unknown Unknown
libmpi.so.12 00007F82C15292F2 Unknown Unknown Unknown
libmpi.so.12 00007F82C1340033 Unknown Unknown Unknown
libmpi.so.12 00007F82C13420BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F82C1FBE42E 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 00007F82C0AAE725 __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 00007F5A54243C70 Unknown Unknown Unknown
libmpi.so.12 00007F5A45048CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F5A451E8745 Unknown Unknown Unknown
libmpi.so.12 00007F5A451E42F2 Unknown Unknown Unknown
libmpi.so.12 00007F5A44FFB033 Unknown Unknown Unknown
libmpi.so.12 00007F5A44FFD0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F5A45C7942E 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 00007F5A44769725 __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 00007F52F2978C70 Unknown Unknown Unknown
libmpi.so.12 00007F52E377DCFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F52E391D745 Unknown Unknown Unknown
libmpi.so.12 00007F52E39192F2 Unknown Unknown Unknown
libmpi.so.12 00007F52E3730033 Unknown Unknown Unknown
libmpi.so.12 00007F52E37320BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F52E43AE42E 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 00007F52E2E9E725 __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 00007FEA2E91FC70 Unknown Unknown Unknown
libmpi.so.12 00007FEA1F7250F3 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FEA1F8C4745 Unknown Unknown Unknown
libmpi.so.12 00007FEA1F8C02F2 Unknown Unknown Unknown
libmpi.so.12 00007FEA1F6D7033 Unknown Unknown Unknown
libmpi.so.12 00007FEA1F6D90BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FEA2035542E 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 00007FEA1EE45725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************