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