[CP2K-user] [CP2K:21175] energy jumps during MD trajectory with implicit solvation

[Sergio Tavares]

Hi
My name is Sergio Tavares from UFRJ (Federal University of Rio de Janeiro).

I am running a calculation for a molecule in a dielectric cavity 
(chloroform). I am observing some weird jumps for the potential energy of 
the molecule (especially for the polarization energy. The alpha+gamma, beta 
are from this work: Generalized molecular solvation in non-aqueous 
solutions by a single parameter
implicit solvation scheme.

So far I tested three timestep values (1 fs, 0.8 fs and 0.5 fs). The energy 
jumps still persist (figure in attachment). Furthermore, as I vary the 
simulation box, a large jump occurs for some lengths (figure in attachment).

Here is the input:
&FORCE_EVAL
 METHOD QS

 &DFT
  CHARGE 0
  MULTIPLICITY 1
  BASIS_SET_FILE_NAME /home/sergio/Desktop/pseudopotenciais/BASIS_SET_CP2K
  POTENTIAL_FILE_NAME 
/home/sergio/Desktop/pseudopotenciais/PSEUDOTENTIAL_CP2K
  WFN_RESTART_FILE_NAME  20-deoxyphorbol_1fs
  &QS
   METHOD GPW
  &END QS
  &XC
   &XC_FUNCTIONAL PBE
   &END XC_FUNCTIONAL
   &VDW_POTENTIAL
    POTENTIAL_TYPE PAIR_POTENTIAL
    &PAIR_POTENTIAL
     TYPE DFTD3(BJ)
     PARAMETER_FILE_NAME /home/sergio/Desktop/pseudopotenciais/dftd3.dat
     REFERENCE_FUNCTIONAL PBE
     CALCULATE_C9_TERM T
    &END PAIR_POTENTIAL
   &END VDW_POTENTIAL
  &END XC

  &SCCS ON
   ALPHA [N*m^-1] 5.0
   BETA [GPa] -0.5
   DELTA_RHO 2.0E-5
   DERIVATIVE_METHOD cd7
   EPS_SCCS 1.0E-7
   GAMMA [mN/m] 32.7
   EPS_SCF 0.01
   MAX_ITER 800
   METHOD ANDREUSSI
   MIXING 0.6
   RELATIVE_PERMITTIVITY 4.81
   &ANDREUSSI
    RHO_MAX 0.001360
    RHO_MIN 0.000184
   &END ANDREUSSI
  &END SCCS

  &MGRID
   CUTOFF 600
   REL_CUTOFF 60
  &END MGRID

  &SCF
   IGNORE_CONVERGENCE_FAILURE T
   EPS_SCF 1.0E-5
   MAX_SCF 10
   SCF_GUESS RESTART
   &OT  T
    MINIMIZER  DIIS
    PRECONDITIONER  FULL_ALL
    SAFE_DIIS T
   &END OT
   &OUTER_SCF  T
    EPS_SCF  1E-05
    MAX_SCF  20
   &END OUTER_SCF
  &END SCF
  &PRINT
  &END PRINT

  &POISSON
   PERIODIC NONE
   POISSON_SOLVER MULTIPOLE
  &END POISSON

 &END DFT

 &SUBSYS
  &CELL ! box size
   ABC [angstrom] 25.00000 25.00000 25.00000
   PERIODIC NONE
  &END CELL
  &TOPOLOGY
   COORD_FILE_NAME  20-deoxyphorbol.xyz
   COORD_FILE_FORMAT XYZ
  &END TOPOLOGY
  &KIND O
   BASIS_SET TZVP-MOLOPT-PBE-GTH-q6
   POTENTIAL GTH-PBE-q6
  &END KIND
  &KIND C
   BASIS_SET TZVP-MOLOPT-PBE-GTH-q4
   POTENTIAL GTH-PBE-q4
  &END KIND
  &KIND Cl
   BASIS_SET TZVP-MOLOPT-PBE-GTH-q7
   POTENTIAL GTH-PBE-q7
  &END KIND
  &KIND H
   BASIS_SET TZVP-MOLOPT-PBE-GTH-q1
   POTENTIAL GTH-PBE-q1
  &END KIND
 &END SUBSYS

&END FORCE_EVAL

&GLOBAL
 PRINT_LEVEL MEDIUM !(or SILENT/LOW/HIGH/…)
 PROJECT_NAME 20-deoxyphorbol_1fs
 RUN_TYPE MD
 WALLTIME 10000000000
&END GLOBAL

&MOTION
 &MD
  ENSEMBLE NVT
  STEPS 2000
  TEMPERATURE 300
  TIMESTEP 1.0
  &THERMOSTAT
   TYPE NOSE
   &NOSE
    TIMECON 100
   &END NOSE
  &END THERMOSTAT
 &END MD
&END MOTION

I would appreciate if anyone could give an insight about this problem. 

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