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Hi All,

I'm trying to do hybrid calculation, but the job crashes within few minutes with the following error code:

forrtl: severe (41): insufficient virtual memory
Image PC Routine Line Source
vasp 0000000000C6D911 Unknown Unknown Unknown
vasp 0000000000C6C8E5 Unknown Unknown Unknown
vasp 0000000000C01130 Unknown Unknown Unknown
vasp 0000000000BB0CAF Unknown Unknown Unknown
vasp 0000000000BE2ABA Unknown Unknown Unknown
vasp 00000000004DC75D Unknown Unknown Unknown
vasp 0000000000800584 Unknown Unknown Unknown
vasp 000000000092DADF Unknown Unknown Unknown
vasp 000000000094A252 Unknown Unknown Unknown
vasp 0000000000434B65 Unknown Unknown Unknown
vasp 000000000041385C Unknown Unknown Unknown
libc.so.6 00002B8D7B95E994 Unknown Unknown Unknown
vasp 0000000000413769 Unknown Unknown Unknown
There is the my INCAR file:

SYSTEM = opt

Startparameter for this Run:
ISTART = 1 # 0=new, 1=wave, 2=same cutoff&latt (1&2 need WAVECAR file)
ICHARG = 2 # 0=charge from wave, 1=charge from CHGCAR, 2=atom superpos.
LWAVE = .TRUE. do not write WAVECAR file
LCHARG = .FALSE. do not write CHGCAR file
# settings for parallel version (ignored in serial run)
NPAR = 128 have all processors work on same wave functions
LPLANE = .TRUE. distribute each wave over processors
NSIM = 4 # optimizes a subset of NSIM bands simultaneously
Electronic Relaxation 1
PREC = Low # Medium=default, Low, High; affects ENMAX, mesh, pspot
NELM = 200 # max number of electronic steps
NELMIN = 2 # minimum of two steps
EDIFF = 1E-04 # energy stopping-criterion for electr. iterations
EDIFFG = -.01 # force stopping-criterion for geometry steps
ENCUT = 400 # cutoff used throughout all calculations
ISPIN = 2 # 1 non spin polarized calc, 2 spin polarized calc
NUPDOWN = 12 # number of unpaired spins

Ionic Relaxation
NSW = 0 # max number of geometry steps
IBRION = -1 # ionic relax: 0-MD 1-quasi-New 2-CG
POTIM = 0.05 # stepsize of opt. If IBRION=1,2,3, POTIM should be here
ISIF = 2 # stress tensor calculation setting
ISYM = 3 # 1=use symmetry, 0 = nosym, 2=sym,efficient for parallel

DOS related values:
ISMEAR = 0 -4-tet -1-fermi 1=Methfessel/Paxton 1.order
SIGMA = 0.1 broadening in eV

Electronic Relaxation
ALGO = N algorithm (8=CG for small, 48=RMM for big systems)
LREAL = Auto real-space projection
NBANDS = 216 # of bands; default = 1.2 * #elec/2 + 4

LHFCALC = .TRUE.
HFSCREEN = 0.2
TIME = 0.4
PRECFOCK = Fast

Is there anything I can optimize in my INCAR file?


Thanks in advance !

Wang

Hi,

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