LANGEVIN for CV

Ross, Sun sunshou... at yahoo.com.cn
Thu Jun 2 08:41:03 UTC 2011


Dear cp2k developers,
I used LANGEVIN to run a MTD simulations, and got some strange printed
results in HILLS.metadynLog as follows. There are nearly three lines
printed the same value(e.g 20.0 20.0 21.0). Is that a bug?

----------------------------------------------
         1.0      1.39831      2.50933      0.01200      0.01200
0.00100
        20.0      1.40320      2.51592      0.01200      0.01200
0.00100
        20.0      1.40320      2.51592      0.01200      0.01200
0.00100
        21.0      1.40320      2.51592      0.01200      0.01200
0.00100
        30.0      1.23188      2.55233      0.01200      0.01200
0.00100
        30.0      1.23188      2.55233      0.01200      0.01200
0.00100
        31.0      1.23188      2.55233      0.01200      0.01200
0.00100
        40.0      1.46741      2.55634      0.01200      0.01200
0.00100
        40.0      1.46741      2.55634      0.01200      0.01200
0.00100
        41.0      1.46741      2.55634      0.01200      0.01200
0.00100
----------------------------------------------

PS:
  &FREE_ENERGY
    &METADYN
       DO_HILLS
       LANGEVIN .TRUE.
.................
  &END FREE_ENERGY

Regards,


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