Using device 1 (rank 1, local rank 1, local size 6) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 6) : Tesla K80
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 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 0.239616022613E+04 0.23962E+04 -0.73894E+04 1308 0.198E+03
DAV: 2 0.460215618006E+03 -0.19359E+04 -0.18575E+04 1140 0.658E+02
DAV: 3 0.516253200452E+02 -0.40859E+03 -0.39131E+03 1194 0.241E+02
DAV: 4 0.141457684109E+02 -0.37480E+02 -0.36185E+02 1260 0.809E+01
DAV: 5 0.125247341261E+02 -0.16210E+01 -0.16089E+01 1428 0.158E+01 0.198E+02
DAV: 6 -0.183037510321E+02 -0.30828E+02 -0.28031E+02 1560 0.886E+01 0.139E+02
DAV: 7 -0.237179801142E+03 -0.21888E+03 -0.16562E+03 1674 0.119E+02 0.116E+02
DAV: 8 -0.752246258162E+02 0.16196E+03 -0.97203E+02 1524 0.961E+01 0.600E+01
DAV: 9 -0.563839561542E+01 0.69586E+02 -0.25853E+02 1476 0.674E+01 0.378E+01
DAV: 10 0.167191763667E+02 0.22358E+02 -0.91703E+01 1332 0.378E+01 0.285E+01
DAV: 11 0.259334059832E+02 0.92142E+01 -0.28585E+01 1488 0.165E+01 0.278E+01
DAV: 12 0.335787553499E+02 0.76453E+01 -0.26455E+01 1560 0.134E+01 0.194E+01
DAV: 13 0.381100623273E+02 0.45313E+01 -0.81432E+00 1560 0.106E+01 0.178E+01
DAV: 14 0.398924397092E+02 0.17824E+01 -0.29459E+00 1248 0.469E+00 0.113E+01
DAV: 15 0.400436306954E+02 0.15119E+00 -0.31788E+00 1488 0.459E+00 0.150E+01
DAV: 16 0.399924282084E+02 -0.51202E-01 -0.72016E+00 1512 0.481E+00 0.146E+01
DAV: 17 0.405732308271E+02 0.58080E+00 -0.60827E+00 1392 0.577E+00 0.151E+01
DAV: 18 0.409345446426E+02 0.36131E+00 -0.80105E+00 1620 0.719E+00 0.211E+01
DAV: 19 0.418753758786E+02 0.94083E+00 -0.10637E+00 1080 0.203E+00 0.146E+01
DAV: 20 0.409171130039E+02 -0.95826E+00 -0.94249E-01 1440 0.171E+00 0.222E+01
DAV: 21 0.423619455886E+02 0.14448E+01 -0.71599E+00 1380 0.394E+00 0.649E+00
DAV: 22 0.415409115558E+02 -0.82103E+00 -0.14363E+00 1464 0.340E+00 0.194E+01
DAV: 23 0.422956958195E+02 0.75478E+00 -0.20333E+00 1140 0.157E+00 0.830E+00
DAV: 24 0.423901106689E+02 0.94415E-01 -0.80261E-02 1428 0.835E-01 0.604E+00
DAV: 25 0.424366684970E+02 0.46558E-01 -0.17393E-01 1464 0.115E+00 0.602E+00
DAV: 26 0.424923002424E+02 0.55632E-01 -0.32029E-01 1536 0.797E-01 0.419E+00
DAV: 27 0.424642935018E+02 -0.28007E-01 -0.11082E-01 1380 0.914E-01 0.532E+00
DAV: 28 0.425283092505E+02 0.64016E-01 -0.23974E-01 1392 0.791E-01 0.211E+00
DAV: 29 0.425289298836E+02 0.62063E-03 -0.15206E-02 1194 0.474E-01 0.200E+00
DAV: 30 0.425281382976E+02 -0.79159E-03 -0.17554E-02 1368 0.401E-01 0.202E+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-task43836"
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 00007F655C585C70 Unknown Unknown Unknown
vasp_gpu 0000000005413EA0 Unknown Unknown Unknown
vasp_gpu 0000000000727A8E Unknown Unknown Unknown
vasp_gpu 0000000000EFF36D 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 00007F654CAAB725 __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 00007FC6A36F8C70 Unknown Unknown Unknown
libmpi.so.12 00007FC6944FE002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FC69469D745 Unknown Unknown Unknown
libmpi.so.12 00007FC6946992F2 Unknown Unknown Unknown
libmpi.so.12 00007FC6944B0033 Unknown Unknown Unknown
libmpi.so.12 00007FC6944B20BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FC69512E42E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007FC693C1E725 __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 00007F7425BDBC70 Unknown Unknown Unknown
libmpi.so.12 00007F74169E0CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F7416B80745 Unknown Unknown Unknown
libmpi.so.12 00007F7416B7C2F2 Unknown Unknown Unknown
libmpi.so.12 00007F7416993033 Unknown Unknown Unknown
libmpi.so.12 00007F74169950BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F741761142E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007F7416101725 __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 00007F97CEDB2C70 Unknown Unknown Unknown
libmpi.so.12 00007F97BFBB7CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F97BFD57745 Unknown Unknown Unknown
libmpi.so.12 00007F97BFD532F2 Unknown Unknown Unknown
libmpi.so.12 00007F97BFB6A033 Unknown Unknown Unknown
libmpi.so.12 00007F97BFB6C0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F97C07E842E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007F97BF2D8725 __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 00007F0446D6EC70 Unknown Unknown Unknown
libmpi.so.12 00007F0437B74E90 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F0437D13745 Unknown Unknown Unknown
libmpi.so.12 00007F0437D0F2F2 Unknown Unknown Unknown
libmpi.so.12 00007F0437B26033 Unknown Unknown Unknown
libmpi.so.12 00007F0437B280BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F04387A442E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007F0437294725 __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 00007F42ED211C70 Unknown Unknown Unknown
libc-2.22.so 00007F42DD7ECBF7 __sched_yield Unknown Unknown
libmpi.so.12 00007F42DE0172CF PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F42DE1B6745 Unknown Unknown Unknown
libmpi.so.12 00007F42DE1B22F2 Unknown Unknown Unknown
libmpi.so.12 00007F42DDFC9033 Unknown Unknown Unknown
libmpi.so.12 00007F42DDFCB0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F42DEC4742E mpi_alltoall__ Unknown Unknown
vasp_gpu 00000000004A4641 Unknown Unknown Unknown
vasp_gpu 0000000000649C4F Unknown Unknown Unknown
vasp_gpu 0000000000EFFD7C 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 00007F42DD737725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************