Using device 5 (rank 5, local rank 5, local size 6) : Tesla K80
Using device 1 (rank 1, local rank 1, 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
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
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 0.236371675417E+04 0.23637E+04 -0.70136E+04 1188 0.187E+03
DAV: 2 0.454166009536E+03 -0.19096E+04 -0.18311E+04 1152 0.615E+02
DAV: 3 0.219251142839E+02 -0.43224E+03 -0.41618E+03 1176 0.245E+02
DAV: 4 -0.160767921980E+02 -0.38002E+02 -0.36569E+02 1212 0.813E+01
DAV: 5 -0.179593376832E+02 -0.18825E+01 -0.18744E+01 1416 0.171E+01 0.733E+01
DAV: 6 -0.446696711612E+01 0.13492E+02 -0.16401E+02 1572 0.674E+01 0.561E+01
DAV: 7 -0.189878264848E+02 -0.14521E+02 -0.24904E+02 1530 0.450E+01 0.437E+01
DAV: 8 -0.180020209476E+02 0.98581E+00 -0.16006E+02 1644 0.524E+01 0.410E+01
DAV: 9 0.527995397489E+01 0.23282E+02 -0.83988E+01 1584 0.306E+01 0.208E+01
DAV: 10 0.736919480336E+01 0.20892E+01 -0.78897E+01 1596 0.285E+01 0.193E+01
DAV: 11 0.136277887785E+02 0.62586E+01 -0.23353E+01 1596 0.194E+01 0.117E+01
DAV: 12 0.138850995801E+02 0.25731E+00 -0.52974E+00 1356 0.921E+00 0.184E+01
DAV: 13 0.139064973022E+02 0.21398E-01 -0.15345E+01 1380 0.616E+00 0.863E+00
DAV: 14 0.143063519128E+02 0.39985E+00 -0.12952E+00 1464 0.426E+00 0.721E+00
DAV: 15 0.146782024437E+02 0.37185E+00 -0.34376E-01 1572 0.285E+00 0.585E+00
DAV: 16 0.150886103148E+02 0.41041E+00 -0.25223E-01 1506 0.259E+00 0.175E+00
DAV: 17 0.150430590543E+02 -0.45551E-01 -0.21965E-01 1500 0.150E+00 0.322E+00
DAV: 18 0.150863741249E+02 0.43315E-01 -0.78189E-02 1320 0.952E-01 0.139E+00
DAV: 19 0.150836721009E+02 -0.27020E-02 -0.73924E-02 1584 0.725E-01 0.180E+00
DAV: 20 0.150923759263E+02 0.87038E-02 -0.20926E-02 1236 0.389E-01 0.538E-01
DAV: 21 0.150851093466E+02 -0.72666E-02 -0.11986E-02 1344 0.238E-01 0.140E+00
DAV: 22 0.150894322587E+02 0.43229E-02 -0.41358E-02 1512 0.243E-01 0.740E-01
DAV: 23 0.150886108121E+02 -0.82145E-03 -0.17417E-03 1236 0.173E-01 0.610E-01
DAV: 24 0.150899263898E+02 0.13156E-02 -0.14077E-03 1452 0.839E-02 0.202E-01
DAV: 25 0.150889628103E+02 -0.96358E-03 -0.18779E-03 1128 0.670E-02 0.281E-01
DAV: 26 0.150889956013E+02 0.32791E-04 -0.84945E-04 948 0.588E-02 0.260E-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-task43565"
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 00007F84CF471C70 Unknown Unknown Unknown
vasp_gpu 0000000005413EA0 Unknown Unknown Unknown
vasp_gpu 0000000000EFE7C8 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 00007F84BF997725 __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 00007F78640EDC70 Unknown Unknown Unknown
libmpi.so.12 00007F7854EF2CF7 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F7855092745 Unknown Unknown Unknown
libmpi.so.12 00007F785508E2F2 Unknown Unknown Unknown
libmpi.so.12 00007F7854EA5033 Unknown Unknown Unknown
libmpi.so.12 00007F7854EA70BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F7855B2342E 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 00007F7854613725 __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 00007F63CADC8C70 Unknown Unknown Unknown
libmpi.so.12 00007F63BBBCDD01 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F63BBD6D745 Unknown Unknown Unknown
libmpi.so.12 00007F63BBD692F2 Unknown Unknown Unknown
libmpi.so.12 00007F63BBB80033 Unknown Unknown Unknown
libmpi.so.12 00007F63BBB820BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F63BC7FE42E 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 00007F63BB2EE725 __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 00007FDA3D759C70 Unknown Unknown Unknown
libmpi.so.12 00007FDA2E55F363 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007FDA2E6FE745 Unknown Unknown Unknown
libmpi.so.12 00007FDA2E6FA2F2 Unknown Unknown Unknown
libmpi.so.12 00007FDA2E511033 Unknown Unknown Unknown
libmpi.so.12 00007FDA2E5130BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007FDA2F18F42E 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 00007FDA2DC7F725 __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 00007F8412B72C70 Unknown Unknown Unknown
libmpi.so.12 00007F8403978002 PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F8403B17745 Unknown Unknown Unknown
libmpi.so.12 00007F8403B132F2 Unknown Unknown Unknown
libmpi.so.12 00007F840392A033 Unknown Unknown Unknown
libmpi.so.12 00007F840392C0BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F84045A842E 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 00007F8403098725 __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 00007F6DBD549C70 Unknown Unknown Unknown
libmpi.so.12 00007F6DAE34FE7E PMPIDI_CH3I_Progr Unknown Unknown
libmpi.so.12 00007F6DAE4EE745 Unknown Unknown Unknown
libmpi.so.12 00007F6DAE4EA2F2 Unknown Unknown Unknown
libmpi.so.12 00007F6DAE301033 Unknown Unknown Unknown
libmpi.so.12 00007F6DAE3030BF MPI_Alltoall Unknown Unknown
libmpifort.so.12 00007F6DAEF7F42E 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 00007F6DADA6F725 __libc_start_main Unknown Unknown
vasp_gpu 000000000043FB29 Unknown Unknown Unknown
*****************************