Using device 2 (rank 2, local rank 2, local size 6) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 6) : Tesla K80
Using device 5 (rank 5, local rank 5, local size 6) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 6) : Tesla K80
Using device 1 (rank 1, local rank 1, 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 0.322942941787E+04 0.32294E+04 -0.74574E+04 1302 0.198E+03
DAV: 2 0.112749582965E+04 -0.21019E+04 -0.20207E+04 1164 0.674E+02
DAV: 3 0.653628528383E+03 -0.47387E+03 -0.45594E+03 1164 0.262E+02
DAV: 4 0.610375520313E+03 -0.43253E+02 -0.42041E+02 1260 0.894E+01
DAV: 5 0.608601237669E+03 -0.17743E+01 -0.17658E+01 1464 0.173E+01 0.115E+03
DAV: 6 0.671273339715E+03 0.62672E+02 -0.20918E+02 1668 0.119E+02 0.630E+02
DAV: 7 0.409990655473E+03 -0.26128E+03 -0.19109E+03 1800 0.136E+02 0.114E+02
DAV: 8 0.639230980393E+03 0.22924E+03 -0.10293E+03 1638 0.134E+02 0.207E+02
DAV: 9 0.665677788374E+03 0.26447E+02 -0.24302E+02 1428 0.570E+01 0.128E+02
DAV: 10 0.674527487468E+03 0.88497E+01 -0.58599E+01 1500 0.258E+01 0.583E+01
DAV: 11 0.693704460864E+03 0.19177E+02 -0.34253E+01 1620 0.297E+01 0.453E+01
DAV: 12 0.697343496917E+03 0.36390E+01 -0.15288E+01 1308 0.140E+01 0.548E+01
DAV: 13 0.698841118681E+03 0.14976E+01 -0.37634E+00 1440 0.690E+00 0.178E+01
DAV: 14 0.699750164389E+03 0.90905E+00 -0.33362E+00 1488 0.740E+00 0.354E+01
DAV: 15 0.698865389532E+03 -0.88477E+00 -0.32282E+01 1392 0.103E+01 0.273E+01
DAV: 16 0.697149179948E+03 -0.17162E+01 -0.78421E+00 1224 0.949E+00 0.329E+01
DAV: 17 0.701086630191E+03 0.39375E+01 -0.10430E+01 1536 0.791E+00 0.550E+01
CUDA Error in cuda_mem.cu, line 209: 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-task43421"
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 00007F52895F6C70 Unknown Unknown Unknown
vasp_gpu 0000000005412CC4 Unknown Unknown Unknown
vasp_gpu 0000000000F02FA7 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 00007F5279B1C725 __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 00007F6FAE44AC70 Unknown Unknown Unknown
libmpi.so.12 00007F6F9F250002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F6F9F3EF745 Unknown Unknown Unknown
libmpi.so.12 00007F6F9F3EB2F2 Unknown Unknown Unknown
libmpi.so.12 00007F6F9F202033 Unknown Unknown Unknown
libmpi.so.12 00007F6F9F2040BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F6F9FE8042E 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 00007F6F9E970725 __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 00007FB87FB18C70 Unknown Unknown Unknown
libmpi.so.12 00007FB87091DCF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FB870ABD745 Unknown Unknown Unknown
libmpi.so.12 00007FB870AB92F2 Unknown Unknown Unknown
libmpi.so.12 00007FB8708D0033 Unknown Unknown Unknown
libmpi.so.12 00007FB8708D20BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FB87154E42E 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 00007FB87003E725 __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 00007F4E66E30C70 Unknown Unknown Unknown
libmpi.so.12 00007F4E57C35CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F4E57DD5745 Unknown Unknown Unknown
libmpi.so.12 00007F4E57DD12F2 Unknown Unknown Unknown
libmpi.so.12 00007F4E57BE8033 Unknown Unknown Unknown
libmpi.so.12 00007F4E57BEA0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F4E5886642E 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 00007F4E57356725 __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 00007F8055407C70 Unknown Unknown Unknown
libmpi.so.12 00007F804620CFE4 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F80463AC745 Unknown Unknown Unknown
libmpi.so.12 00007F80463A82F2 Unknown Unknown Unknown
libmpi.so.12 00007F80461BF033 Unknown Unknown Unknown
libmpi.so.12 00007F80461C10BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F8046E3D42E 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 00007F804592D725 __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 00007F4B301CBC70 Unknown Unknown Unknown
libmpi.so.12 00007F4B20FD0CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F4B21170745 Unknown Unknown Unknown
libmpi.so.12 00007F4B2116C2F2 Unknown Unknown Unknown
libmpi.so.12 00007F4B20F83033 Unknown Unknown Unknown
libmpi.so.12 00007F4B20F850BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F4B21C0142E 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 00007F4B206F1725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************