<div dir="ltr">Dear Sandeep,<div>I was also doing some work with Umbrella sampling, and with help of Pietro, I got the file of **.metadynLog. However, I am not sure what is the meaning and unit of the data, and how could it be used to calculate the energy?</div><div>Your kindness help will be appreciated.</div><div> </div><div>Wei Zhang <div> 在 2011年11月19日星期六 UTC+8上午2:02:31，sandeep写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Thanks alot.On Nov 18, 1:54 pm, Pietro Vidossich <<a>v....@klingon.uab.es</a>> wrote: > Hello, > > ï¿½I used the PRINT directive of the FREE_ENERGY module, as shown below. regards, pietro > > ï¿½&FREE_ENERGY > ï¿½ï¿½ &METADYN > ï¿½ï¿½ï¿½ï¿½ DO_HILLS .FALSE. > ï¿½ï¿½ï¿½ï¿½ &METAVAR > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ COLVAR 1 > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ SCALE 1. > ï¿½ï¿½ï¿½ï¿½ &END > ï¿½ï¿½ï¿½ï¿½ &PRINT > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ &COLVAR > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ COMMON_ITERATION_LEVELS 3 > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ &EACH > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ MD 1 > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ &END > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ &END > ï¿½ï¿½ï¿½ï¿½ &END > ï¿½ï¿½ &END METADYN > ï¿½&END FREE_ENERGY > > On Fri, 18 Nov 2011 10:36:08 +0530, Sandeep Kumar Reddy wrote > > > > > > > > > Dear all, > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ I would like to do umbrella sampling using cp2k. For this, i have defined a collective variable andï¿½ 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 > > ï¿½ METHOD Quickstep > > ï¿½ &DFT > > ï¿½ï¿½ï¿½ BASIS_SET_FILE_NAME BASIS_MOLOPT > > ï¿½ï¿½ï¿½ POTENTIAL_FILE_NAME POTENTIAL > > ï¿½ï¿½ï¿½ CHARGE = 0ï¿½ > > ï¿½ï¿½ï¿½ &MGRID > > ï¿½ï¿½ï¿½ï¿½ï¿½ CUTOFF 200 > > ï¿½ï¿½ï¿½ï¿½ï¿½ NGRIDS 5 > > ï¿½ï¿½ï¿½ï¿½ï¿½ REL_CUTOFF 40 > > ï¿½ï¿½ï¿½ &END MGRID > > ï¿½ï¿½ï¿½ï¿½ &QS > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ METHOD GPW > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ EPS_DEFAULT 1.0E-10 > > ï¿½ï¿½ï¿½ï¿½ &END QS > > ï¿½ï¿½ï¿½ï¿½ &SCF > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ SCF_GUESS ATOMIC > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ EPS_SCF 1.0E-5 > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ MAX_SCF 1000 > > #ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ MIXING 0.3 > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ &OUTER_SCF > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ EPS_SCF 1.0E-3 > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ MAX_SCF 50 > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ &END > > ï¿½ï¿½ï¿½ &OT > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ MINIMIZER CG > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ PRECONDITIONER FULL_ALL > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ ENERGY_GAP 0.001 > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ STEPSIZE 0.05 > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ &END > > ï¿½ > > ï¿½ï¿½ï¿½ &END SCF > > ï¿½ï¿½ï¿½ &XC > > ï¿½ï¿½ï¿½ï¿½ &XC_FUNCTIONAL BLYP > > ï¿½ï¿½ï¿½ï¿½ï¿½ &END XC_FUNCTIONAL > > ï¿½ï¿½ï¿½ï¿½ï¿½ &vdW_POTENTIAL > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ DISPERSION_FUNCTIONAL PAIR_POTENTIAL > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ &PAIR_POTENTIAL > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ TYPE DFTD2 > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ REFERENCE_FUNCTIONAL BLYP > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ &END PAIR_POTENTIAL > > ï¿½ï¿½ï¿½ï¿½ï¿½ &END vdW_POTENTIAL > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ &XC_GRID > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ XC_SMOOTH_RHO NN50 > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ XC_DERIV SPLINE2 > > ï¿½ï¿½ï¿½ï¿½ï¿½ &END > > ï¿½ï¿½ &END XC > > ï¿½ &END DFT > > > ï¿½ &SUBSYS > > ï¿½ï¿½ï¿½ &CELL > > ï¿½ï¿½ï¿½ï¿½ï¿½ ABC 10.0ï¿½ 10.0 10.0 > > ï¿½ï¿½ï¿½ï¿½ï¿½ PERIODIC NONE > > ï¿½ï¿½ï¿½ &END CELL > > > ï¿½ï¿½ï¿½ &COORD > > ï¿½ï¿½ï¿½ï¿½ @INCLUDE <a href="http://coor.xyz" rel="nofollow">coor.xyz</a> > > ï¿½ï¿½ï¿½ &END COORD > > > ï¿½ï¿½ï¿½ï¿½ &KIND O > > ï¿½ï¿½ï¿½ï¿½ï¿½ BASIS_SET TZV2P-MOLOPT-GTH-q6 > > ï¿½ï¿½ï¿½ï¿½ï¿½ POTENTIAL GTH-BLYP-q6 > > ï¿½ï¿½ï¿½ &END KIND > > ï¿½ï¿½ï¿½ > > ï¿½ï¿½ï¿½ &KIND C > > ï¿½ï¿½ï¿½ï¿½ï¿½ BASIS_SET TZV2P-MOLOPT-GTH-q4 > > ï¿½ï¿½ï¿½ï¿½ï¿½ POTENTIAL GTH-BLYP-q4 > > ï¿½ï¿½ï¿½ &END KIND > > > ï¿½ï¿½ï¿½ &KIND H > > ï¿½ï¿½ï¿½ï¿½ï¿½ BASIS_SET TZV2P-MOLOPT-GTH-q1 > > ï¿½ï¿½ï¿½ï¿½ï¿½ POTENTIAL GTH-BLYP-q1 > > ï¿½ï¿½ï¿½ï¿½ï¿½ MASS 2.016 > > ï¿½ï¿½ï¿½ &END KIND > > > ï¿½ï¿½ï¿½ &COLVAR > > ï¿½ï¿½ï¿½ï¿½ï¿½ &TORSION > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ ATOMS 2ï¿½ 1ï¿½ 4ï¿½ 3ï¿½ > > ï¿½ï¿½ï¿½ï¿½ï¿½ &END > > ï¿½ï¿½ï¿½ï¿½ï¿½ &PRINT > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ &PROGRAM_RUN_INFO ON > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ &EACH > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ MDï¿½ 1 > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ &END > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ &END PROGRAM_RUN_INFO > > ï¿½ï¿½ï¿½ï¿½ï¿½ &END PRINT > > ï¿½ï¿½ï¿½ &END > > > ï¿½ &END SUBSYS > > &END FORCE_EVAL > > > &GLOBAL > > ï¿½ PROJECT OUT-CA-AS > > ï¿½ RUN_TYPE MD > > ï¿½ PRINT_LEVEL MEDIUM > > &END GLOBAL > > > &MOTION > > ï¿½ &CONSTRAINT > > ï¿½ï¿½ï¿½ &CONSTRAINT_INFO > > ï¿½ï¿½ï¿½ï¿½ï¿½ &EACH > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ MD 1 > > ï¿½ï¿½ï¿½ï¿½ï¿½ &END > > ï¿½ï¿½ï¿½ &END > > ï¿½ï¿½ï¿½ &COLLECTIVE > > ï¿½ï¿½ï¿½ï¿½ï¿½ COLVAR 1ï¿½ > > ï¿½ï¿½ï¿½ï¿½ï¿½ MOLECULE 1ï¿½ > > ï¿½ï¿½ï¿½ï¿½ï¿½ TARGET 0.0 > > ï¿½ï¿½ï¿½ï¿½ï¿½ TARGET_GROWTHï¿½ 0.001 > > ï¿½ï¿½ï¿½ï¿½ï¿½ TARGET_LIMIT 1.57 > > ï¿½ï¿½ï¿½ï¿½ï¿½ &RESTRAINT > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ Kï¿½ 10.0ï¿½ > > ï¿½ï¿½ï¿½ï¿½ï¿½ &END > > ï¿½ï¿½ï¿½ &END > > ï¿½ &END > > ï¿½ &PRINT > > ï¿½ï¿½ï¿½ &VELOCITIES > > ï¿½ï¿½ï¿½ï¿½ï¿½ &EACH > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ MD 1 > > ï¿½ï¿½ï¿½ï¿½ï¿½ &END > > ï¿½ï¿½ï¿½ &END > > ï¿½ï¿½ï¿½ &FORCES > > ï¿½ï¿½ï¿½ï¿½ï¿½ &EACH > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ MD 1 > > ï¿½ï¿½ï¿½ï¿½ï¿½ &END > > ï¿½ï¿½ï¿½ &END > > ï¿½ &END > > ï¿½ &MD > > ï¿½ï¿½ï¿½ ENSEMBLE NVT > > ï¿½ï¿½ï¿½ STEPS 4000 > > ï¿½ï¿½ï¿½ TIMESTEP 0.5 > > ï¿½ï¿½ï¿½ TEMPERATURE 298.15 > > ï¿½ï¿½ï¿½ &THERMOSTAT > > ï¿½ï¿½ï¿½ï¿½ï¿½ TYPE CSVR > > ï¿½ï¿½ï¿½ï¿½ï¿½ &CSVR > > ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ï¿½ TIMECON [fs] 20. > > ï¿½ï¿½ï¿½ï¿½ï¿½ &END > > ï¿½ï¿½ï¿½ &END THERMOSTAT > > ï¿½ &END MD > > &END MOTION > > > Regards, > > Sandeep > > > -- > > You received this message because you are subscribed to the Google Groups "cp2k" group. > > To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>. > > To unsubscribe from this group, send email to <a rel="nofollow">cp2k+uns...@googlegroups.com</a>. > > For more options, visit this group athttp://<a href="http://groups.google.com/group/cp2k?hl=en" rel="nofollow">groups.google.com/group/cp2k?hl=en</a>.</blockquote></div></div></div>