very long calculation time
Amin
amin.jaf... at gmail.com
Mon Mar 13 09:28:21 UTC 2017
Hi all,
I am trying to calculate the adsorption energy of co2 on Tio2 surface (with
192 atoms in my supercell). but the problem is that it takes too long time
to be calculated. I'm using 80 processors (2.8 GHz - each) but as I set the
wall time for 7 days, it reached that wall time and calculations stopped. I
have done similar calculations for fewer atoms (48,98) in super cell but in
those cases (even with fewer CPUs) it takes at most 1 day to calculate
everything.
Because I'm a beginner in CP2K, I don't have any idea weather this amount
of time for calculation is reasonable. I have attached critical parts of my
input file. I will be grateful if someone gives a comment regarding my
question.
- Any suggestion for decreasing the calculation time with the same number
of atoms is warmly appreciated.. :)
&GLOBAL
PROJECT Ch
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
EXTENDED_FFT_LENGTHS
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
LSD
CHARGE 0
MULTIPLICITY 1
&MGRID
CUTOFF 800
REL_CUTOFF 60
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
&END QS
&POISSON
PERIODIC XYZ
&END POISSON
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
MAX_SCF 100
&OT
PRECONDITIONER FULL_ALL
MINIMIZER CG
&END OT
&OUTER_SCF
MAX_SCF 20
EPS_SCF 1.0E-6
&END OUTER_SCF
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3(BJ)
REFERENCE_FUNCTIONAL PBE
CALCULATE_C9_TERM .FALSE.
PARAMETER_FILE_NAME dftd3.dat
R_CUTOFF 15.0
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 15.138 15.138 30.0000
PERIODIC XYZ
&END CELL
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME ./Anatase001-192.xyz
&END
&END FORCE_EVAL
&MOTION
&GEO_OPT
OPTIMIZER BFGS
MAX_FORCE 4.50000000E-004
&END
&CONSTRAINT
&FIXED_ATOMS
LIST 0..95
&END FIXED_ATOMS
&END CONSTRAINT
&END MOTION
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