Using device 1 (rank 1, local rank 1, local size 3) : Tesla P100-PCIE-12GB
Using device 2 (rank 2, local rank 2, local size 3) : Quadro GP100
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 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 TiN H SiO C
POSCAR found : 6 types and 154 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
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 CUFFT plans with grid size 140 x 48 x 48...
creating 32 CUFFT plans with grid size 140 x 48 x 48...
creating 32 CUFFT plans with grid size 140 x 48 x 48...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
RMM: 1 -0.478715782225E+04 -0.47872E+04 -0.72843E+05 2460 0.154E+03
RMM: 2 0.642458104657E+04 0.11212E+05 -0.14580E+05 2460 0.458E+02
RMM: 3 0.647782249410E+04 0.53241E+02 -0.31621E+04 2460 0.269E+02
RMM: 4 0.561592888304E+04 -0.86189E+03 -0.11361E+04 2460 0.208E+02
RMM: 5 0.438905562476E+04 -0.12269E+04 -0.14576E+04 2460 0.187E+02
RMM: 6 0.430286674255E+04 -0.86189E+02 -0.41236E+04 2460 0.279E+02
RMM: 7 0.279443180914E+04 -0.15084E+04 -0.35803E+04 2460 0.240E+02
RMM: 8 0.307867241600E+04 0.28424E+03 -0.52524E+04 2460 0.318E+02
RMM: 9 0.459296263257E+04 0.15143E+04 -0.20018E+04 9528 0.267E+02
RMM: 10 0.412861105737E+04 -0.46435E+03 -0.30907E+03 9675 0.123E+02
RMM: 11 0.410700536420E+04 -0.21606E+02 -0.13009E+03 9750 0.878E+01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
RMM: 12 0.401257404323E+04 -0.94431E+02 -0.99623E+02 9830 0.489E+01 0.329E+03
RMM: 13 0.348555890185E+04 -0.52702E+03 -0.57658E+03 9305 0.157E+02 0.115E+03
RMM: 14 0.225514971145E+04 -0.12304E+04 -0.47287E+03 9596 0.147E+02 0.123E+03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 7 4 1
RMM: 15 0.374671738508E+04 0.14916E+04 -0.35760E+03 9319 0.107E+02 0.997E+02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
RMM: 16 0.445269348348E+04 0.70598E+03 -0.13338E+03 9431 0.559E+01 0.543E+02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
RMM: 17 0.455987932047E+04 0.10719E+03 -0.76932E+02 9670 0.364E+01 0.436E+02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
RMM: 18 0.470049675936E+04 0.14062E+03 -0.40125E+02 9608 0.291E+01 0.472E+02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
RMM: 19 0.462466751533E+04 -0.75829E+02 -0.36540E+02 9513 0.268E+01 0.411E+02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
RMM: 20 0.472966153528E+04 0.10499E+03 -0.18996E+02 9569 0.226E+01 0.391E+02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 1
RMM: 21 0.468751258333E+04 -0.42149E+02 -0.19160E+02 9774 0.212E+01 0.405E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 1
RMM: 22 0.450304483568E+04 -0.18447E+03 -0.56228E+02 9505 0.307E+01 0.431E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING in EDDRMM: call to ZHEGV failed, returncode = 4 2 1
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| LAPACK: Routine ZPOTRF failed! 1 3 1 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.59-32000-task09328"
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 3 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu"
1
1
1
*****************************