Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB
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
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 -0.549502088683E+04 -0.54950E+04 -0.78390E+05 2460 0.156E+03
RMM: 2 0.112816668512E+05 0.16777E+05 -0.14428E+05 2460 0.458E+02
RMM: 3 0.115234765274E+05 0.24181E+03 -0.30608E+04 2460 0.271E+02
RMM: 4 0.105346423305E+05 -0.98883E+03 -0.13781E+04 2460 0.218E+02
RMM: 5 0.926761852658E+04 -0.12670E+04 -0.17981E+04 2460 0.203E+02
RMM: 6 0.100238252066E+05 0.75621E+03 -0.56048E+04 2460 0.331E+02
RMM: 7 0.838222591489E+04 -0.16416E+04 -0.33575E+04 2460 0.247E+02
RMM: 8 0.925117392085E+04 0.86895E+03 -0.58434E+04 2460 0.342E+02
RMM: 9 0.102302900739E+05 0.97912E+03 -0.18148E+04 9607 0.276E+02
RMM: 10 0.981015465557E+04 -0.42014E+03 -0.36789E+03 9720 0.164E+02
RMM: 11 0.961551285817E+04 -0.19464E+03 -0.24477E+03 9792 0.895E+01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
RMM: 12 0.949416802011E+04 -0.12134E+03 -0.13099E+03 9831 0.641E+01 0.115E+03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
RMM: 13 0.852993560287E+04 -0.96423E+03 -0.74924E+03 9529 0.221E+02 0.329E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
RMM: 14 0.861127992249E+04 0.81344E+02 -0.55477E+03 9444 0.132E+02 0.559E+02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 5 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 7 4 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 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! 615 1 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-task09278"
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
*****************************