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 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
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 0.375553086640E+04 0.37555E+04 -0.76845E+04 1356 0.205E+03
DAV: 2 0.163678869753E+04 -0.21187E+04 -0.20333E+04 1200 0.714E+02
DAV: 3 0.118606767311E+04 -0.45072E+03 -0.43866E+03 1164 0.257E+02
DAV: 4 0.114812772713E+04 -0.37940E+02 -0.37252E+02 1260 0.843E+01
DAV: 5 0.114643711734E+04 -0.16906E+01 -0.16819E+01 1416 0.170E+01 0.160E+03
DAV: 6 0.117037460223E+04 0.23937E+02 -0.25088E+02 1404 0.947E+01 0.819E+02
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-task43177"
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 00007F941D13CC70 Unknown Unknown Unknown
vasp_gpu 0000000005413EA0 Unknown Unknown Unknown
vasp_gpu 0000000000F039DC 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 00007F940D662725 __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 00007F949E1DEC70 Unknown Unknown Unknown
libmpi.so.12 00007F948EFE3CF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F948F1873D0 Unknown Unknown Unknown
libmpi.so.12 00007F948EF8FAA0 Unknown Unknown Unknown
libmpi.so.12 00007F948EF936E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F948FC13FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F03ABB 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 00007F948E704725 __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 00007FA913E8AC70 Unknown Unknown Unknown
libmpi.so.12 00007FA904C8FCF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FA904E32243 Unknown Unknown Unknown
libmpi.so.12 00007FA904C3B4B8 Unknown Unknown Unknown
libmpi.so.12 00007FA904C3F6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007FA9058BFFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F03ABB 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 00007FA9043B0725 __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 00007F774DFFCC70 Unknown Unknown Unknown
libmpi.so.12 00007F773EE02112 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F773EFA4243 Unknown Unknown Unknown
libmpi.so.12 00007F773EDAD4B8 Unknown Unknown Unknown
libmpi.so.12 00007F773EDB16E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F773FA31FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F03ABB 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 00007F773E522725 __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 00007FE60C846C70 Unknown Unknown Unknown
libmpi.so.12 00007FE5FD64BCEE PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FE5FD7EE243 Unknown Unknown Unknown
libmpi.so.12 00007FE5FD5F74B8 Unknown Unknown Unknown
libmpi.so.12 00007FE5FD5FB6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007FE5FE27BFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F03ABB 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 00007FE5FCD6C725 __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 00007F823A876C70 Unknown Unknown Unknown
libc-2.22.so 00007F822AE51BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F822B67C2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F822B81F3D0 Unknown Unknown Unknown
libmpi.so.12 00007F822B627AA0 Unknown Unknown Unknown
libmpi.so.12 00007F822B62B6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F822C2ABFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A7E64 Unknown Unknown Unknown
vasp_gpu 0000000000F03ABB 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 00007F822AD9C725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************