[CP2K:3612] umbrella sampling

[Pietro Vidossich]

Hello,

�I used the PRINT directive of the FREE_ENERGY module, as shown below. regards, pietro

�&FREE_ENERGY
�� &METADYN
���� DO_HILLS .FALSE.
���� &METAVAR
������ COLVAR 1
������ SCALE 1.
���� &END
���� &PRINT
������ &COLVAR
��������� COMMON_ITERATION_LEVELS 3
�������� &EACH
���������� MD 1
�������� &END
������ &END
���� &END
�� &END METADYN
�&END FREE_ENERGY

On Fri, 18 Nov 2011 10:36:08 +0530, Sandeep Kumar Reddy wrote
> Dear all,
> ������������ I would like to do umbrella sampling using cp2k. For this, i have defined a collective variable and� i used restraint option to put an umbrella at CV value. 
> I wanted cp2k to print the value of collective variable at each MD step. Can anybody help me which option does this job ?
> 
> Input file : 
> 
> &FORCE_EVAL
> � METHOD Quickstep
> � &DFT
> ��� BASIS_SET_FILE_NAME BASIS_MOLOPT
> ��� POTENTIAL_FILE_NAME POTENTIAL
> ��� CHARGE = 0� 
> ��� &MGRID
> ����� CUTOFF 200
> ����� NGRIDS 5 
> ����� REL_CUTOFF 40
> ��� &END MGRID
> ���� &QS
> ������ METHOD GPW
> ������ EPS_DEFAULT 1.0E-10
> ���� &END QS
> ���� &SCF
> ������ SCF_GUESS ATOMIC 
> ������ EPS_SCF 1.0E-5 
> ������ MAX_SCF 1000
> #������ MIXING 0.3
> ������ &OUTER_SCF
> ��������� EPS_SCF 1.0E-3
> ��������� MAX_SCF 50
> ������ &END
> ��� &OT
> ��������� MINIMIZER CG
> ��������� PRECONDITIONER FULL_ALL
> ��������� ENERGY_GAP 0.001
> ��������� STEPSIZE 0.05
> ������ &END
> �
> ��� &END SCF
> ��� &XC
> ���� &XC_FUNCTIONAL BLYP 
> ����� &END XC_FUNCTIONAL
> ����� &vdW_POTENTIAL
> �������� DISPERSION_FUNCTIONAL PAIR_POTENTIAL
> �������� &PAIR_POTENTIAL
> ����������� TYPE DFTD2
> ����������� REFERENCE_FUNCTIONAL BLYP 
> �������� &END PAIR_POTENTIAL
> ����� &END vdW_POTENTIAL
> ������ &XC_GRID
> ������� XC_SMOOTH_RHO NN50
> ������� XC_DERIV SPLINE2
> ����� &END
> �� &END XC
> � &END DFT
> 
> � &SUBSYS
> ��� &CELL 
> ����� ABC 10.0� 10.0 10.0
> ����� PERIODIC NONE 
> ��� &END CELL
> 
> ��� &COORD
> ���� @INCLUDE coor.xyz 
> ��� &END COORD
> 
> ���� &KIND O
> ����� BASIS_SET TZV2P-MOLOPT-GTH-q6 
> ����� POTENTIAL GTH-BLYP-q6
> ��� &END KIND
> ��� 
> ��� &KIND C
> ����� BASIS_SET TZV2P-MOLOPT-GTH-q4 
> ����� POTENTIAL GTH-BLYP-q4
> ��� &END KIND
> 
> ��� &KIND H
> ����� BASIS_SET TZV2P-MOLOPT-GTH-q1 
> ����� POTENTIAL GTH-BLYP-q1
> ����� MASS 2.016
> ��� &END KIND
> 
> ��� &COLVAR
> ����� &TORSION
> ������� ATOMS 2� 1� 4� 3� 
> ����� &END 
> ����� &PRINT
> ������� &PROGRAM_RUN_INFO ON
> ��������� &EACH
> ����������� MD� 1
> ��������� &END 
> ������� &END PROGRAM_RUN_INFO
> ����� &END PRINT
> ��� &END
> 
> � &END SUBSYS
> &END FORCE_EVAL
> 
> &GLOBAL
> � PROJECT OUT-CA-AS 
> � RUN_TYPE MD
> � PRINT_LEVEL MEDIUM
> &END GLOBAL
> 
> &MOTION
> � &CONSTRAINT
> ��� &CONSTRAINT_INFO
> ����� &EACH
> ������� MD 1
> ����� &END
> ��� &END 
> ��� &COLLECTIVE
> ����� COLVAR 1� 
> ����� MOLECULE 1� 
> ����� TARGET 0.0 
> ����� TARGET_GROWTH� 0.001 
> ����� TARGET_LIMIT 1.57 
> ����� &RESTRAINT
> ������� K� 10.0� 
> ����� &END
> ��� &END
> � &END
> � &PRINT
> ��� &VELOCITIES
> ����� &EACH
> ������� MD 1
> ����� &END
> ��� &END
> ��� &FORCES
> ����� &EACH
> ������� MD 1 
> ����� &END 
> ��� &END
> � &END
> � &MD
> ��� ENSEMBLE NVT
> ��� STEPS 4000 
> ��� TIMESTEP 0.5
> ��� TEMPERATURE 298.15
> ��� &THERMOSTAT
> ����� TYPE CSVR 
> ����� &CSVR
> ������� TIMECON [fs] 20.
> ����� &END
> ��� &END THERMOSTAT
> � &END MD
> &END MOTION
> 
> Regards,
> Sandeep
> 
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