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 -0.231088314690E+04 -0.23109E+04 -0.70813E+05 2460 0.153E+03
RMM: 2 0.768127122966E+04 0.99922E+04 -0.14325E+05 2460 0.449E+02
RMM: 3 0.812246068266E+04 0.44119E+03 -0.28953E+04 2460 0.255E+02
RMM: 4 0.730477056989E+04 -0.81769E+03 -0.10219E+04 2460 0.189E+02
RMM: 5 0.638783529620E+04 -0.91694E+03 -0.11806E+04 2460 0.167E+02
RMM: 6 0.676964437009E+04 0.38181E+03 -0.20372E+04 2460 0.217E+02
RMM: 7 0.625156018168E+04 -0.51808E+03 -0.13440E+04 2460 0.174E+02
RMM: 8 0.578912610135E+04 -0.46243E+03 -0.27319E+04 2460 0.227E+02
RMM: 9 0.645349089040E+04 0.66436E+03 -0.14585E+04 9529 0.223E+02
RMM: 10 0.609735238797E+04 -0.35614E+03 -0.22590E+03 9672 0.105E+02
RMM: 11 0.601412582455E+04 -0.83227E+02 -0.97801E+02 9764 0.774E+01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
RMM: 12 0.595076441138E+04 -0.63361E+02 -0.74328E+02 9803 0.447E+01 0.113E+03
RMM: 13 0.543971215778E+04 -0.51105E+03 -0.52072E+03 9397 0.170E+02 0.330E+02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
RMM: 14 0.640500562063E+04 0.96529E+03 -0.20391E+03 9310 0.982E+01 0.314E+02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
RMM: 15 0.653844557602E+04 0.13344E+03 -0.18165E+03 9186 0.678E+01 0.164E+02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
RMM: 16 0.597653330502E+04 -0.56191E+03 -0.25491E+03 9282 0.674E+01 0.390E+02
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 1
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 1
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 1
WARNING: CNORMA_GPU_CPU_MPI: search vector ill defined
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 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 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-task09293"
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
*****************************