NVT Cons Qty increases after pre-equilibration with NVE

[Jerry Tanoury]

Dear Forum,

I am running an NVT (Nose-Hoover thermostat) MD calculation starting from a 
30 ps NVE-equilibrated system.  The input file for the NVE calculation and 
the corresponding .ener output (for the final 10 ps) are attached.  The NVE 
system appears to be equilibrated.  However, when I use the NVE .restart 
file to start my NVT calculation, I have a constant increase in the Cons 
Qty (input and .ener files attached).  I am using the default Nose-Hoover 
thermostat and settings for v 5.1 (THERMOSTAT - Nose, REGION - global)  I’m 
not sure if this is a result of the thermostat type or settings, or 
something else.  Any help is appreciated.

 

Best regards,

Jerry
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180910/ea68119b/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: NVT-1.ener
Type: application/octet-stream
Size: 754429 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180910/ea68119b/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: NVE_input.inp
Type: chemical/x-gamess-input
Size: 2384 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180910/ea68119b/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: NVE-1.ener
Type: application/octet-stream
Size: 1310131 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180910/ea68119b/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: NVT_input.inp
Type: chemical/x-gamess-input
Size: 2456 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180910/ea68119b/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: NVT_plot_ConstQty.png
Type: image/png
Size: 6675 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180910/ea68119b/attachment.png>