Page 1 of 1

NEB optimization fails after +40 ionic steps

Posted: Thu Dec 05, 2013 9:42 pm
by foster362
I'm new to using NEB but I have recently instilled vtstcode 3.0 (July 2013) with VASP 5.3.3. Instillation completes without any issues; however, when running a NEB calculation my job fails after 40 or so ionic steps; I restart the job and it fails again after another 40 or so ionic steps. The calculation seems to be progress correctly based on the total energies of the different images, but why do I need to keep on restarting the job. I have included my INCAR and the error below. Any suggestions would be helpful, thanks in advance.

INCAR:
ISTART = 0
PREC = Normal
ENCUT = 500
LREAL = Auto
ISMEAR = 0
SIGMA = 0.05
ISPIN = 2

NPAR = 5

LMAXMIX = 4
ISIF = 2

NSW = 1000
EDIFFG = -0.01
EDIFF = 0.00001

IBRION=3
POTIM=0

ALGO = FAST
NSIM = 4

LUSE_VDW = .TRUE.
AGGAC = 0.0000
GGA = MK
PARAM1 = 0.1234
PARAM2 = 1.0000

ICHAIN = 0
IMAGES = 10
IOPT = 2

Error:
Total vdW correction in eV: 554.274202749839
32 F= -.22342297E+03 E0= -.22341960E+03 d E =0.171792E-03 mag= 0.0000
quench: g(F)= 0.000E+00 g(S)= 0.000E+00 dE (1.order)= 0.000E+00
bond charge predicted
Total vdW correction in eV: 554.274292546677
Total vdW correction in eV: 554.273956168006
Total vdW correction in eV: 554.276465663294
forrtl: Interrupted system call
forrtl: severe (38): error during write, unit 20, file /scratch/cu111/vasprun.xml
Image PC Routine Line Source
vasp 00000000027ADA7A Unknown Unknown Unknown
vasp 00000000027AC576 Unknown Unknown Unknown
vasp 000000000274D020 Unknown Unknown Unknown
vasp 00000000026FD0AE Unknown Unknown Unknown
vasp 00000000026FC5EF Unknown Unknown Unknown
vasp 0000000002741E99 Unknown Unknown Unknown
vasp 000000000273F73E Unknown Unknown Unknown
vasp 00000000004E6C85 Unknown Unknown Unknown
vasp 00000000004AB07B Unknown Unknown Unknown
vasp 0000000000485E7C Unknown Unknown Unknown
libc.so.6 00002AAAAC39ACDD Unknown Unknown Unknown
vasp 0000000000485D79 Unknown Unknown Unknown
--------------------------------------------------------------------------
mpiexec has exited due to process rank 540 with PID 25169 on
node chama421 exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpiexec (as reported here).
--------------------------------------------------------------------------
forrtl: Interrupted system call
forrtl: error (78): process killed (SIGTERM)
forrtl: error (78): process killed (SIGTERM)

Re: NEB optimization fails after +40 ionic steps

Posted: Thu Dec 05, 2013 10:05 pm
by graeme
Are you just running out of a time limit imposed by the queuing system?

Re: NEB optimization fails after +40 ionic steps

Posted: Thu Dec 05, 2013 11:06 pm
by foster362
No