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 5 (rank 5, local rank 5, local size 6) : Tesla K80 Using device 3 (rank 3, local rank 3, 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! ----------------------------------------------------------------------------- | | | 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 0.245644853488E+04 0.24564E+04 -0.71292E+04 1164 0.185E+03 DAV: 2 0.494702985213E+03 -0.19617E+04 -0.18940E+04 1116 0.602E+02 DAV: 3 0.653819742679E+02 -0.42932E+03 -0.40916E+03 1200 0.244E+02 DAV: 4 0.266131985581E+02 -0.38769E+02 -0.37066E+02 1236 0.796E+01 DAV: 5 0.248855322639E+02 -0.17277E+01 -0.16932E+01 1356 0.154E+01 0.339E+01 DAV: 6 0.308925294896E+02 0.60070E+01 -0.11361E+02 1572 0.549E+01 0.413E+01 DAV: 7 0.370045378408E+02 0.61120E+01 -0.10392E+02 1500 0.349E+01 0.278E+01 DAV: 8 0.486528858517E+02 0.11648E+02 -0.64075E+01 1374 0.277E+01 0.138E+01 DAV: 9 0.523534195307E+02 0.37005E+01 -0.93831E+00 1488 0.124E+01 0.758E+00 DAV: 10 0.519737027214E+02 -0.37972E+00 -0.11036E+01 1476 0.108E+01 0.106E+01 DAV: 11 0.532608593359E+02 0.12872E+01 -0.37246E+00 1272 0.635E+00 0.409E+00 DAV: 12 0.532102482095E+02 -0.50611E-01 -0.15888E+00 1410 0.370E+00 0.408E+00 DAV: 13 0.533005767888E+02 0.90329E-01 -0.50664E-01 1266 0.244E+00 0.298E+00 DAV: 14 0.533546040526E+02 0.54027E-01 -0.41875E-01 1392 0.198E+00 0.187E+00 DAV: 15 0.533527483937E+02 -0.18557E-02 -0.17810E-01 1350 0.128E+00 0.181E+00 DAV: 16 0.533656742979E+02 0.12926E-01 -0.80299E-02 1380 0.626E-01 0.101E+00 DAV: 17 0.533649972466E+02 -0.67705E-03 -0.68701E-03 1392 0.380E-01 0.659E-01 DAV: 18 0.533659544505E+02 0.95720E-03 -0.59836E-03 1236 0.232E-01 0.158E-01 DAV: 19 0.533653803437E+02 -0.57411E-03 -0.10426E-03 1260 0.188E-01 0.127E-01 DAV: 20 0.533653282938E+02 -0.52050E-04 -0.25479E-04 1128 0.720E-02 0.151E-01 DAV: 21 0.533654221102E+02 0.93816E-04 -0.26437E-04 1080 0.402E-02 0.191E-02 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-task43270" 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 00007FF4E0A88C70 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 00007FF4D0FAE725 __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 00007F5B5EE29C70 Unknown Unknown Unknown libmpi.so.12 00007F5B4FC2ECF0 PMPIDI_CH3I_Progr Unknown Unknown libmpi.so.12 00007F5B4FDCE745 Unknown Unknown Unknown libmpi.so.12 00007F5B4FDCA2F2 Unknown Unknown Unknown libmpi.so.12 00007F5B4FBE1033 Unknown Unknown Unknown libmpi.so.12 00007F5B4FBE30BF MPI_Alltoall Unknown Unknown libmpifort.so.12 00007F5B5085F42E 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 00007F5B4F34F725 __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 00007FC6A5B12C70 Unknown Unknown Unknown libmpi.so.12 00007FC696917CF7 PMPIDI_CH3I_Progr Unknown Unknown libmpi.so.12 00007FC696AB7745 Unknown Unknown Unknown libmpi.so.12 00007FC696AB32F2 Unknown Unknown Unknown libmpi.so.12 00007FC6968CA033 Unknown Unknown Unknown libmpi.so.12 00007FC6968CC0BF MPI_Alltoall Unknown Unknown libmpifort.so.12 00007FC69754842E 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 00007FC696038725 __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 00007F783B6A5C70 Unknown Unknown Unknown libmpi.so.12 00007F782C4AAFF4 PMPIDI_CH3I_Progr Unknown Unknown libmpi.so.12 00007F782C64A745 Unknown Unknown Unknown libmpi.so.12 00007F782C6462F2 Unknown Unknown Unknown libmpi.so.12 00007F782C45D033 Unknown Unknown Unknown libmpi.so.12 00007F782C45F0BF MPI_Alltoall Unknown Unknown libmpifort.so.12 00007F782D0DB42E 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 00007F782BBCB725 __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 00007F410BD34C70 Unknown Unknown Unknown libmpi.so.12 00007F40FCB39CF7 PMPIDI_CH3I_Progr Unknown Unknown libmpi.so.12 00007F40FCCD9745 Unknown Unknown Unknown libmpi.so.12 00007F40FCCD52F2 Unknown Unknown Unknown libmpi.so.12 00007F40FCAEC033 Unknown Unknown Unknown libmpi.so.12 00007F40FCAEE0BF MPI_Alltoall Unknown Unknown libmpifort.so.12 00007F40FD76A42E 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 00007F40FC25A725 __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 00007FFB1D990C70 Unknown Unknown Unknown libmpi.so.12 00007FFB0E796002 PMPIDI_CH3I_Progr Unknown Unknown libmpi.so.12 00007FFB0E935745 Unknown Unknown Unknown libmpi.so.12 00007FFB0E9312F2 Unknown Unknown Unknown libmpi.so.12 00007FFB0E748033 Unknown Unknown Unknown libmpi.so.12 00007FFB0E74A0BF MPI_Alltoall Unknown Unknown libmpifort.so.12 00007FFB0F3C642E 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 00007FFB0DEB6725 __libc_start_main Unknown Unknown vasp_gpu 000000000043FB29 Unknown Unknown Unknown *****************************