Using device 0 (rank 0, local rank 0, 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 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 1 (rank 1, local rank 1, 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 0.325608000565E+04 0.32561E+04 -0.75480E+04 1296 0.197E+03
DAV: 2 0.115461151445E+04 -0.21015E+04 -0.20158E+04 1188 0.674E+02
DAV: 3 0.685960665773E+03 -0.46865E+03 -0.45315E+03 1158 0.262E+02
DAV: 4 0.644531078136E+03 -0.41430E+02 -0.40176E+02 1224 0.882E+01
DAV: 5 0.642648733691E+03 -0.18823E+01 -0.18714E+01 1284 0.184E+01 0.807E+02
DAV: 6 0.683209431164E+03 0.40561E+02 -0.12916E+02 1692 0.130E+02 0.411E+02
DAV: 7 -0.415296615438E+03 -0.10985E+04 -0.96535E+03 1896 0.190E+02 0.429E+02
DAV: 8 0.644092884449E+03 0.10594E+04 -0.43425E+03 1734 0.345E+02 0.103E+02
DAV: 9 0.647843931397E+03 0.37510E+01 -0.11279E+03 1386 0.117E+02 0.712E+01
DAV: 10 0.685000294944E+03 0.37156E+02 -0.97377E+01 1380 0.471E+01 0.639E+01
DAV: 11 0.695661607456E+03 0.10661E+02 -0.39822E+01 1296 0.179E+01 0.545E+01
DAV: 12 0.718191656609E+03 0.22530E+02 -0.29162E+01 1500 0.227E+01 0.402E+01
DAV: 13 0.717534591078E+03 -0.65707E+00 -0.22688E+00 1176 0.509E+00 0.378E+01
DAV: 14 0.716583405755E+03 -0.95119E+00 -0.15123E+00 1476 0.514E+00 0.529E+01
DAV: 15 0.724979135365E+03 0.83957E+01 -0.65224E+00 1536 0.161E+01 0.741E+01
DAV: 16 0.724077949446E+03 -0.90119E+00 -0.12195E+00 1140 0.397E+00 0.752E+01
CUDA Error in cuda_blas.cu, line 322: uncorrectable ECC error encountered
Failed to copy from host to device!
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43468"
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 00007FE2836BFC70 Unknown Unknown Unknown
vasp_gpu 000000000540F07E Unknown Unknown Unknown
vasp_gpu 0000000000F02EF9 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 00007FE273BE5725 __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 00007FBE7F288C70 Unknown Unknown Unknown
libmpi.so.12 00007FBE7008DCF0 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FBE7022D745 Unknown Unknown Unknown
libmpi.so.12 00007FBE702292F2 Unknown Unknown Unknown
libmpi.so.12 00007FBE70040033 Unknown Unknown Unknown
libmpi.so.12 00007FBE700420BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FBE70CBE42E 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 00007FBE6F7AE725 __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 00007FF36BF59C70 Unknown Unknown Unknown
libmpi.so.12 00007FF35CD5F0F3 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FF35CEFE745 Unknown Unknown Unknown
libmpi.so.12 00007FF35CEFA2F2 Unknown Unknown Unknown
libmpi.so.12 00007FF35CD11033 Unknown Unknown Unknown
libmpi.so.12 00007FF35CD130BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FF35D98F42E 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 00007FF35C47F725 __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 00007F2639F55C70 Unknown Unknown Unknown
libmpi.so.12 00007F262AD5ACFB PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F262AEFA745 Unknown Unknown Unknown
libmpi.so.12 00007F262AEF62F2 Unknown Unknown Unknown
libmpi.so.12 00007F262AD0D033 Unknown Unknown Unknown
libmpi.so.12 00007F262AD0F0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F262B98B42E 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 00007F262A47B725 __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 00007FC7E1DF9C70 Unknown Unknown Unknown
libmpi.so.12 00007FC7D2BFECF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FC7D2D9E745 Unknown Unknown Unknown
libmpi.so.12 00007FC7D2D9A2F2 Unknown Unknown Unknown
libmpi.so.12 00007FC7D2BB1033 Unknown Unknown Unknown
libmpi.so.12 00007FC7D2BB30BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FC7D382F42E 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 00007FC7D231F725 __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 00007F85778E9C70 Unknown Unknown Unknown
libc-2.22.so 00007F8567EC4BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F85686EF2CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F856888E745 Unknown Unknown Unknown
libmpi.so.12 00007F856888A2F2 Unknown Unknown Unknown
libmpi.so.12 00007F85686A1033 Unknown Unknown Unknown
libmpi.so.12 00007F85686A30BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F856931F42E 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 00007F8567E0F725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************