You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Dear CP2K developers,
I'm trying to use the &COMBINE_COLVAR section in CP2K (version 2022.1) to combine two coordination numbers as one collective variable (CV), and output the Lagrange multipliers of this CV. However, I encounter problems in both the AIMD simulation and the Lagrange multipliers. I update an input file as an example to explain these problems. The input file is for an AIMD simulation of a simple system containing 64 water molecules. The difference between the O-H coordination numbers of the O atoms in two water molecules is chosen as the CV (by using the &COMBINE_COLVAR section). It is reasonable to set the difference to be zero, i.e., these two O atoms have same O-H coordination numbers.
However, after each MD step, CP2K output several warnings with same text:
More seriously, all outputted Lagrange multipliers (both Shake and Rattle) are equal to zero:
I am wondering if there are any problems in my input file, or in CP2K? Thanks in advance!
Sincerely,
Xu
Dear CP2K developers,
I'm trying to use the &COMBINE_COLVAR section in CP2K (version 2022.1) to combine two coordination numbers as one collective variable (CV), and output the Lagrange multipliers of this CV. However, I encounter problems in both the AIMD simulation and the Lagrange multipliers. I update an input file as an example to explain these problems. The input file is for an AIMD simulation of a simple system containing 64 water molecules. The difference between the O-H coordination numbers of the O atoms in two water molecules is chosen as the CV (by using the &COMBINE_COLVAR section). It is reasonable to set the difference to be zero, i.e., these two O atoms have same O-H coordination numbers.
However, after each MD step, CP2K output several warnings with same text:
More seriously, all outputted Lagrange multipliers (both Shake and Rattle) are equal to zero:
I am wondering if there are any problems in my input file, or in CP2K? Thanks in advance!
Sincerely,
Xu
64H2O_CV-CN.inp.txt
The text was updated successfully, but these errors were encountered: