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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