ALGO = Exact not running for optical properties

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M Dave
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ALGO = Exact not running for optical properties

#1 Post by M Dave » Fri Aug 12, 2016 7:53 am

Dear all,

I want to calculate frequency dependent dielectric function using LOPTICS, i read in vasp wiki that ALGO = Exact is to be set along with LOPTIC = .TRUE.
But the job with LAGO = Exact is not running on my three nodes,(-np 48) 16GB each. (total 48GB) Giving an error

"APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)"

I tried with six nodes as well with no luck.
Can anyone suggest the possible reason and the solution?
FOllowing is my INCAR file

SYSTEM = AuAg16
ISTART = 1
ICHARG = 11
#EDIFF = 1.E-10

IBRION = -1
#NSW = 20
#POTIM = 0.2

LDIAG = .TRUE.
ALGO = EXACT
NBANDS = 80
LOPTICS = .TRUE.
CSHIFT = 0.1
NEDOS = 10000

NPAR = 16
ENCUT = 400

ISPIN = 2
ISPIN = 2
MAGMOM = 1 1 1 1 1 1 1
ISMEAR = -5
SIGMA = 0.1

Struggling with this since long,finding if any trivial mistake is done/or missed out.
Any suggestion/guidance will be of great help.

Thank You.

tfrankcombe
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License Nr.: 5-2211

Re: ALGO = Exact not running for optical properties

#2 Post by tfrankcombe » Wed Aug 17, 2016 1:09 am

M Dave wrote: "APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)"
The problem is not with your vasp input. This termination message tells you that vasp is being killed from outside. That is, something else in the system is stopping the job. It's likely something like hitting a memory limit. Try interrogating your execution environment with limit/ulimit.

M Dave
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Posts: 15
Joined: Tue Dec 04, 2012 7:42 am

Re: ALGO = Exact not running for optical properties

#3 Post by M Dave » Fri Aug 19, 2016 9:41 am

Thank you very much for the reply.

i get this by ulimit -a . Where should it be done unlimited?

core file size (blocks, -c) 0
data seg size (kbytes, -d) unlimited
scheduling priority (-e) 0
file size (blocks, -f) unlimited
pending signals (-i) 516010
max locked memory (kbytes, -l) unlimited
max memory size (kbytes, -m) unlimited
open files (-n) 4096
pipe size (512 bytes, -p) 8
POSIX message queues (bytes, -q) 819200
real-time priority (-r) 0
stack size (kbytes, -s) unlimited
cpu time (seconds, -t) unlimited
max user processes (-u) 1024
virtual memory (kbytes, -v) unlimited
file locks (-x) unlimited

Thank you again

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