Hello Team VASP
I am facing an error of bad termination for may calculations as follows.
BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 4651 RUNNING AT scanmatdgx1
= EXIT CODE: 1
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
Here I am attaching my INCAR, script file, and OUTCAR (for hybrid band calculation). I have obtained the same result for another optimisation calculation also.
Please help.
Thanks in advance.
INCAR
ISTART = 1 !0 Start job: 1 restart constant energy cut-off 2 restart constant basis set
PREC = Normal
LWAVE= .TRUE.
LREAL = TRUE !
!!Electronic relaxation :
EDIFF = 1E-6 ! accuracy required 1E-6
NELMIN = 5 !no of ELM steps !
LORBIT = 11
!!Ionic relaxation:
ENCUT = 300
ISMEAR = 0
SIGMA = 0.01
EDIFFG= -0.01
#GGA = PE
LHFCALC = .TRUE.
HFSCREEN = 0.2
PRECREEN = Fast
AEXX = 0.25
ALGO = All
LVDW= TRUE
IVDW = 1
NBANDS = 200
OUTCAR
Using device 0 (rank 0, local rank 0, local size 1) : Tesla P100-SXM2-16GB
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on 1 cores, 1 groups
using from now: INCAR
*******************************************************************************
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.
*******************************************************************************
vasp.5.4.1 05Feb16 (build Aug 07 2018 23:17:35) complex
POSCAR found type information on POSCAR C O Se
POSCAR found : 3 types and 9 ions
-----------------------------------------------------------------------------
| |
| 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 real-space-projection scheme for the treatment of the nonlocal |
| pseudopotentials has been switched on -- but on file POTCAR I have |
| not found any entries signalling me that you have ever performed a |
| real-space optimization of all nonlocal projectors! BE WARNED that |
| a calculation using the real-space-projection scheme together with |
| nonlocal projectors which were not real-space-optimized (according |
| to the plane-wave-cutoff used in this calculation) might give more |
| or less inaccurate results |
| I hope you know what you are doing |
| |
-----------------------------------------------------------------------------
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 !!! |
| |
| Your generating k-point grid is not commensurate to the symmetry |
| of the lattice. This can cause slow convergence with respect |
| to k-points for HF type calculations |
| suggested SOLUTIONS: |
| ) if not already the case, use automatic k-point generation |
| ) shift your grid to Gamma (G) (e.g. required for hex or fcc lattice) |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 64 x 10 x 36...
FFT: planning ...
WAVECAR not read
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop
N E dE d eps ncg rms ort
DAV: 1 0.849982934654E+03 0.84998E+03 -0.66905E+04 11200 0.192E+02
DAV: 2 0.897843822898E+02 -0.76020E+03 -0.69630E+03 11200 0.959E+01
DAV: 3 0.536090967269E+02 -0.36175E+02 -0.35477E+02 11200 0.206E+01
DAV: 4 0.533442195763E+02 -0.26488E+00 -0.26480E+00 11200 0.173E+00
DAV: 5 0.533427940358E+02 -0.14255E-02 -0.14254E-02 11200 0.112E-01
gam= 0.000 g(H,U,f)= 0.185E+01 0.611E+01 0.108E-09 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 6 -0.628975873854E+02 -0.11624E+03 -0.14254E-02 11200 0.796E+01 0.000E+00
gam= 0.000 trial= 0.400 step= 0.682 mean= 0.400
gam= 0.151 g(H,U,f)= 0.165E+00 0.104E+01 0.198E-23 ort(H,U,f) = 0.558E-01 0.160E+01 0.449E-23
CGA: 7 -0.658652124391E+02 -0.29676E+01 -0.27146E+01 11200 0.120E+01 0.166E+01
gam= 0.151 trial= 0.414 step= 0.563 mean= 0.414
gam= 0.000 g(H,U,f)= 0.812E-01 0.283E+00 0.148E-14 ort(H,U,f) = 0.441E-01 0.570E+00 0.458E-14
CGA: 8 -0.663341187677E+02 -0.46891E+00 -0.40897E+00 11200 0.364E+00 0.614E+00
gam= 0.000 trial= 0.422 step= 0.693 mean= 0.422
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 4651 RUNNING AT scanmatdgx1
= EXIT CODE: 1
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 4651 RUNNING AT scanmatdgx1
= EXIT CODE: 1
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
Intel(R) MPI Library troubleshooting guide:
https://software.intel.com/node/561764
===================================================================================
Script file
#!/bin/bash
#SBATCH --job-name=16.6Sebndhse
#SBATCH --output=slurm-%j.out
#SBATCH --error=slurm-%j.err
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=8
#SBATCH --distribution=cyclic:cyclic
#SBATCH --time=420:00:00
#SBATCH --mem-per-cpu=8000
##SBATCH --mail-type=END,FAIL
##SBATCH --mail-user=email@ufl.edu
#SBATCH --partition=debug
#SBATCH --gres=gpu:1
date;hostname;pwd
ulimit -s unlimited
ulimit -l unlimited
ulimit -m unlimited
pwd; hostname; date |tee result
# Setting some variables
module load vasp
module load CUDA/9.0
#for i in 15 16; do
# echo "n = $i"
WORK=$SLURM_SUBMIT_DIR
echo $WORK
# making scratch directory
SCRATCH=/home/${USER}/example/${SLURM_JOBID}
echo ${SCRATCH}
mkdir -p $SCRATCH/test
RUN=$SCRATCH/test
# Goto run dir
cd $RUN
# Copy inpufiles to common scratch
cp $WORK/INCAR_bnd $RUN/INCAR
cp $WORK/CONTCAR-opt $RUN/POSCAR
cp $WORK/POTCAR $RUN
cp $WORK/IBZKPT-bnd $RUN/KPOINTS
#cp $WORK/WAVECAR $RUN/WAVECAR
#cp $WORK/CHGCAR $RUN/CHGCAR
ls -ltr
#mpirun vasp_gpu
mpirun vasp_std
cp OUTCAR $WORK/OUTCAR-band
cp CONTCAR $WORK/CONTCAR-band
cp DOSCAR $WORK/DOSCAR
cp PROCAR $WORK/PROCAR
cp EIGENVAL $WORK/EIGENVAL
cp vasprun.xml $WORK/vasprunband.xml
cd $WORK
rm -rf $RUN
#done
bad termination
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Re: bad termination
Dear scanmat_centre,
The gpu-port (vasp_gpu) is not supported anymore. Please understand that we can provide assistance only to recent vasp versions (vasp 6 and newer).
In the following I can only name some general points that might help you to find the problem:
The gpu-port (vasp_gpu) is not supported anymore. Please understand that we can provide assistance only to recent vasp versions (vasp 6 and newer).
In the following I can only name some general points that might help you to find the problem:
- Check POSCAR if any larger ions are very close to each other (<1 A)
Check if MAGMOM is set if you consider a magnetic system
Check INCAR for spelling errors and format