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
Using device 4 (rank 4, local rank 4, 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
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 0.271558036094E+04 0.27156E+04 -0.73933E+04 1194 0.190E+03
DAV: 2 0.650645005460E+03 -0.20649E+04 -0.19848E+04 1152 0.641E+02
DAV: 3 0.197566438268E+03 -0.45308E+03 -0.43862E+03 1164 0.255E+02
DAV: 4 0.158600175777E+03 -0.38966E+02 -0.38018E+02 1200 0.845E+01
DAV: 5 0.156553675517E+03 -0.20465E+01 -0.20208E+01 1416 0.176E+01 0.238E+02
DAV: 6 0.179173185639E+03 0.22620E+02 -0.13866E+02 1518 0.688E+01 0.137E+02
DAV: 7 0.153390631463E+02 -0.16383E+03 -0.12567E+03 1452 0.103E+02 0.699E+01
DAV: 8 0.103068737036E+03 0.87730E+02 -0.40538E+02 1488 0.873E+01 0.146E+02
DAV: 9 0.160637650062E+03 0.57569E+02 -0.15722E+02 1416 0.480E+01 0.402E+01
DAV: 10 0.179001277034E+03 0.18364E+02 -0.46779E+01 1320 0.234E+01 0.255E+01
DAV: 11 0.196595021132E+03 0.17594E+02 -0.23487E+01 1452 0.195E+01 0.210E+01
DAV: 12 0.205369521119E+03 0.87745E+01 -0.15451E+01 1380 0.134E+01 0.162E+01
DAV: 13 0.206418814265E+03 0.10493E+01 -0.74046E+00 1356 0.537E+00 0.104E+01
DAV: 14 0.206767985482E+03 0.34917E+00 -0.21636E+00 1452 0.280E+00 0.744E+00
CUDA Error in cuda_main.cu, line 236: uncorrectable ECC error encountered
Failed to synchronize the device!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43288"
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 00007FA2A5500C70 Unknown Unknown Unknown
vasp_gpu 0000000005413EA0 Unknown Unknown Unknown
vasp_gpu 0000000000F03BE0 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 00007FA295A26725 __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 00007FE3FA6C8C70 Unknown Unknown Unknown
libmpi.so.12 00007FE3EB4CE002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FE3EB66D745 Unknown Unknown Unknown
libmpi.so.12 00007FE3EB6692F2 Unknown Unknown Unknown
libmpi.so.12 00007FE3EB480033 Unknown Unknown Unknown
libmpi.so.12 00007FE3EB4820BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FE3EC0FE42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F04BA0 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 00007FE3EABEE725 __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 00007F7A0DBC1C70 Unknown Unknown Unknown
libmpi.so.12 00007F79FE9C7002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F79FEB66745 Unknown Unknown Unknown
libmpi.so.12 00007F79FEB622F2 Unknown Unknown Unknown
libmpi.so.12 00007F79FE979033 Unknown Unknown Unknown
libmpi.so.12 00007F79FE97B0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F79FF5F742E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F04BA0 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 00007F79FE0E7725 __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 00007F14E31A2C70 Unknown Unknown Unknown
libmpi.so.12 00007F14D3FA8358 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F14D4147745 Unknown Unknown Unknown
libmpi.so.12 00007F14D41432F2 Unknown Unknown Unknown
libmpi.so.12 00007F14D3F5A033 Unknown Unknown Unknown
libmpi.so.12 00007F14D3F5C0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F14D4BD842E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F04BA0 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 00007F14D36C8725 __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 00007F34302CAC70 Unknown Unknown Unknown
libc-2.22.so 00007F34208A5BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F34210D02CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F342126F745 Unknown Unknown Unknown
libmpi.so.12 00007F342126B2F2 Unknown Unknown Unknown
libmpi.so.12 00007F3421082033 Unknown Unknown Unknown
libmpi.so.12 00007F34210840BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F3421D0042E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F04BA0 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 00007F34207F0725 __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 00007F580F23BC70 Unknown Unknown Unknown
libc-2.22.so 00007F57FF816BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F58000412CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F58001E0745 Unknown Unknown Unknown
libmpi.so.12 00007F58001DC2F2 Unknown Unknown Unknown
libmpi.so.12 00007F57FFFF3033 Unknown Unknown Unknown
libmpi.so.12 00007F57FFFF50BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F5800C7142E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000F04BA0 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 00007F57FF761725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************