[CP2K-user] [CP2K:20353] Help with Description header for RMSD COLVAR missing!!

[Edwin Helbert Aponte Angarita]

Dear All,

I am trying to crate a Free Energy surface as in exercise 
https://www.cp2k.org/exercises:2021_uzh_acpc2:ex03, but I want some of 
the collective variables to be the RMSD to a reference structure. I am 
defining COLVAR in the following way:

     &COLVAR
       &DISTANCE
         ! First helix
         &POINT
           TYPE GEO_CENTER
           !     N  CA C  O
           ATOMS 67 69 75 76
         &END
         ! Second helix
         &POINT
           TYPE GEO_CENTER
           !     N   CA  C   O
           ATOMS 250 252 258 259
         &END
         POINTS 1 2
       &END
     &END COLVAR
     &COLVAR
       &RMSD
         ALIGN_FRAMES .TRUE.
         ATOMS 7 9 15 16 17 19 25 26 27 29 35 36 37 39 45 46 47 49 55 56 
57 59 65 66 67 69 75 76 77 79 85 86 87 89 95 96 97 99 105 106 107 109 
115 116 117 119 125 126 127 129 135 136 137 139 145 146
         &FRAME
           COORD_FILE_NAME ../fm_216_2.xyz
         &END
       &END
     &END COLVAR
     &COLVAR
       &RMSD
         ALIGN_FRAMES .TRUE.
         ATOMS 190 192 198 199 200 202 208 209 210 212 218 219 220 222 
228 229 230 232 238 239 240 242 248 249 250 252 258 259 260 262 268 269 
270 272 278 279 280 282 288 289 290 292 298 299 300 302 308 309 310 312 
308 309 310 312 318 319 320 322 328 329
         &FRAME
           COORD_FILE_NAME ../fm_216_2.xyz
         &END
       &END
     &END COLVAR
   &END SUBSYS

However, even though the simulation is running correctly, I am getting 
the following warning in the output file
  
----------------------------------------------------------------------
  
----------------------------------------------------------------------
  COLVARS| COLVAR INPUT INDEX:        2

  *** WARNING in colvar_methods.F:1271 :: Description header for RMSD ***
  *** COLVAR missing!!                                                ***

  
----------------------------------------------------------------------
  
----------------------------------------------------------------------
  COLVARS| COLVAR INPUT INDEX:        3

  *** WARNING in colvar_methods.F:1271 :: Description header for RMSD ***
  *** COLVAR missing!!                                                ***

  
----------------------------------------------------------------------

and the values corresponding to the RMSD CVs in the *.metadynLog file 
don't make sense.

Thanks in advance.

Kind regards,
Edwin.

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