Segmentation fault
Posted: Wed Oct 31, 2007 11:45 am
I'm doing calculations on Bi-proc Bi-core Opteron (x86-64), and when i submit my job, it start and stop after 1mn, and the error message is:
/opt/sge/default/spool/n02/job_scripts/65407: line 16: 23065 Segmentation fault ${HOME}/bin/vasp
I'm working on 40 atoms supercell
my KPOINTS file is:
Gamma point shift
7 7 1
0 0 0
and the INCAR file is:
System = CdTe pure 2 atomes
NBANDS = 150 #
LREAL = .TRUE.
LWAVE = .FALSE.
#ISPIND = 2 #makes spin-polarized calc. possible
#ISPIN = 2 #does spin-polarized calc.
#MAGMOM= 4 1 #initial mag. mom. of each atom. 3
PREC = high #cutoff + wrap around errors.
IBRION= 2 #conj. grad. relaxation.
NSW= 50 #numberof ionic steps taken in minimization. Make it odd.
ISIF= 2 #whether stress tensor is calculated, what is allowed to relax.
ENMAX= 170 #cutoff
#ISMEAR = -5 #BZ integration method (Bloechl corrections).
ISMEAR = 1 #BZ integration method (for relaxation runs).
SIGMA = 0.3 #smearing width (keep T*S < 1meV/atom).
#POTIM=0.1 ! Effects FT grid
RWIGS= 1.577 1.535
Can you help me please
/opt/sge/default/spool/n02/job_scripts/65407: line 16: 23065 Segmentation fault ${HOME}/bin/vasp
I'm working on 40 atoms supercell
my KPOINTS file is:
Gamma point shift
7 7 1
0 0 0
and the INCAR file is:
System = CdTe pure 2 atomes
NBANDS = 150 #
LREAL = .TRUE.
LWAVE = .FALSE.
#ISPIND = 2 #makes spin-polarized calc. possible
#ISPIN = 2 #does spin-polarized calc.
#MAGMOM= 4 1 #initial mag. mom. of each atom. 3
PREC = high #cutoff + wrap around errors.
IBRION= 2 #conj. grad. relaxation.
NSW= 50 #numberof ionic steps taken in minimization. Make it odd.
ISIF= 2 #whether stress tensor is calculated, what is allowed to relax.
ENMAX= 170 #cutoff
#ISMEAR = -5 #BZ integration method (Bloechl corrections).
ISMEAR = 1 #BZ integration method (for relaxation runs).
SIGMA = 0.3 #smearing width (keep T*S < 1meV/atom).
#POTIM=0.1 ! Effects FT grid
RWIGS= 1.577 1.535
Can you help me please