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 4 (rank 4, local rank 4, local size 6) : Tesla K80
Using device 3 (rank 3, local rank 3, 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 0.250126302665E+04 0.25013E+04 -0.73260E+04 1212 0.187E+03
DAV: 2 0.563681095587E+03 -0.19376E+04 -0.18708E+04 1140 0.614E+02
DAV: 3 0.141539730655E+03 -0.42214E+03 -0.40482E+03 1182 0.245E+02
DAV: 4 0.103971538436E+03 -0.37568E+02 -0.36319E+02 1188 0.809E+01
DAV: 5 0.101907021131E+03 -0.20645E+01 -0.20359E+01 1488 0.171E+01 0.578E+01
DAV: 6 0.177648778831E+02 -0.84142E+02 -0.49792E+02 1788 0.772E+01 0.738E+01
DAV: 7 0.143825312607E+03 0.12606E+03 -0.23276E+02 1668 0.424E+01 0.299E+01
DAV: 8 0.130845579750E+03 -0.12980E+02 -0.15729E+02 1476 0.353E+01 0.299E+01
DAV: 9 0.133046943863E+03 0.22014E+01 -0.84772E+01 1392 0.214E+01 0.180E+01
DAV: 10 0.136945928545E+03 0.38990E+01 -0.18118E+01 1608 0.135E+01 0.131E+01
DAV: 11 0.138293590032E+03 0.13477E+01 -0.80319E+00 1380 0.858E+00 0.918E+00
DAV: 12 0.138744235188E+03 0.45065E+00 -0.41380E+00 1452 0.647E+00 0.632E+00
DAV: 13 0.139090769536E+03 0.34653E+00 -0.63031E-01 1560 0.346E+00 0.365E+00
DAV: 14 0.139146475120E+03 0.55706E-01 -0.17232E-01 1332 0.160E+00 0.257E+00
DAV: 15 0.139103882952E+03 -0.42592E-01 -0.23540E-01 1332 0.195E+00 0.325E+00
DAV: 16 0.139140682003E+03 0.36799E-01 -0.46403E-01 1596 0.148E+00 0.177E+00
DAV: 17 0.139163651598E+03 0.22970E-01 -0.10107E-01 1560 0.104E+00 0.742E-01
DAV: 18 0.139164312619E+03 0.66102E-03 -0.11157E-02 1368 0.468E-01 0.237E-01
CUDA/CUBLAS_STATUS_SUCCESS ERROR IN rmm-diis.cu:90
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task43647"
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: error (69): process interrupted (SIGINT)
Image PC Routine Line Source
vasp_gpu 0000000005445D70 Unknown Unknown Unknown
libpthread-2.22.s 00007F74D1564C70 Unknown Unknown Unknown
libmpi.so.12 00007F74C230F2A1 Unknown Unknown Unknown
libmpi.so.12 00007F74C2316273 Unknown Unknown Unknown
libmpi.so.12 00007F74C23196E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F74C2F99FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 0000000000F0580E 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 00007F74C1A8A725 __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 00007F54BE133C70 Unknown Unknown Unknown
libmpi.so.12 00007F54AEEDE2BB Unknown Unknown Unknown
libmpi.so.12 00007F54AEEE5273 Unknown Unknown Unknown
libmpi.so.12 00007F54AEEE86E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007F54AFB68FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 0000000000F0580E 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 00007F54AE659725 __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 00007FD12E2CCC70 Unknown Unknown Unknown
libc-2.22.so 00007FD11E8A7BF7 __sched_yield Unknown Unknown
libmpi.so.12 00007FD11F0D35A6 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FD11F076896 Unknown Unknown Unknown
libmpi.so.12 00007FD11F07E0F9 Unknown Unknown Unknown
libmpi.so.12 00007FD11F0816E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007FD11FD01FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 0000000000F0580E 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 00007FD11E7F2725 __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 00007EFDCB73AC70 Unknown Unknown Unknown
libmpi.so.12 00007EFDBC7C7407 Unknown Unknown Unknown
libmpi.so.12 00007EFDBC53FB65 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007EFDBC4E52B7 Unknown Unknown Unknown
libmpi.so.12 00007EFDBC4EC273 Unknown Unknown Unknown
libmpi.so.12 00007EFDBC4EF6E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007EFDBD16FFF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 0000000000F0580E 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 00007EFDBBC60725 __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 00007FA3594A3C70 Unknown Unknown Unknown
libc-2.22.so 00007FA349A7EBF7 __sched_yield Unknown Unknown
libmpi.so.12 00007FA34A2AA5A6 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FA34A24E2B7 Unknown Unknown Unknown
libmpi.so.12 00007FA34A255273 Unknown Unknown Unknown
libmpi.so.12 00007FA34A2586E6 PMPI_Allreduce Unknown Unknown
libmpifort.so.12 00007FA34AED8FF1 mpi_allreduce_ Unknown Unknown
vasp_gpu 00000000004A87D4 Unknown Unknown Unknown
vasp_gpu 0000000000F0580E 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 00007FA3499C9725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************