[CP2K-user] MD with 1706 atoms - input suggestions?

MD Simulation mdsimula... at gmail.com
Tue Feb 4 20:38:51 UTC 2020


Hello,

I have a hydrated organic compound, a total of 1706 atoms of C, H, O, N, F, 
but mainly waters.

I would like to run molecular dynamics but SCF convergence is taking a very 
long time.

I have tried LC_SCF but still a bit slow.  I've attache my input and xyz 
file.  My big question right now....am I setting up the run correctly?

I have tried running on 240 CPUs and still slow.  I am using CP2K 7.1

Any ideas would be appreciated. My input file is also copy/pasted below.

Thanks for the help!
Stacey

************************************************************************************
@SET COORD_FILENAME Hydrated_6FDA.xyz

&GLOBAL
PROJECT Hydrated_6FDA
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL

&FORCE_EVAL
METHOD Quickstep

&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
CHARGE 0
MULTIPLICITY 1
&QS
LS_SCF
EPS_DEFAULT 1.0E-10
    &END QS

&MGRID
NGRIDS 5
CUTOFF 300.0
REL_CUTOFF 60.0
&END MGRID

&LS_SCF
MAX_SCF    100
EPS_FILTER 1.0E-6
EPS_SCF    1.0E-6
MU        -0.05
MIXING_FRACTION 0.45
S_PRECONDITIONER NONE
PERFORM_MU_SCAN OFF
PURIFICATION_METHOD TRS4

&CURVY_STEPS
&END CURVY_STEPS
&END LS_SCF

&SCF
EPS_SCF 1.0E-6
MAX_SCF 200
&END SCF

&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
PARAMETER_FILE_NAME dftd3.dat
TYPE DFTD3
REFERENCE_FUNCTIONAL BLYP
&END
&END VDW_POTENTIAL
&END XC
&END DFT

&SUBSYS
&CELL
ABC 25.000 25.000 25.000
&END CELL
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME ${COORD_FILENAME}
&END TOPOLOGY

&KIND H
ELEMENT H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-BLYP-q1
&END KIND

&KIND C
ELEMENT C
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-BLYP-q4
&END KIND

&KIND N
ELEMENT N
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-BLYP-q5
&END KIND

&KIND O
ELEMENT O
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-BLYP-q6
&END KIND

&KIND F
ELEMENT F
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-BLYP-q7
&END KIND

&END SUBSYS
&END FORCE_EVAL

&MOTION
&MD
ENSEMBLE NVT
TIMESTEP [fs] 0.5
STEPS 10000
TEMPERATURE [K] 298.15
&THERMOSTAT
REGION MASSIVE
TYPE NOSE
&NOSE
TIMECON 100.0
&END NOSE
&END THERMOSTAT
&END MD

&PRINT
&TRAJECTORY
FORMAT PDB
&EACH
MD 20
&END EACH
&END TRAJECTORY
&END PRINT
&END MOTION


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