[yuzo.takagi]

I compiled GENESIS 2.0.0 on GPU work station

Compile was succeeded and official test was all passed

But setting files made by CharmGUI etc occured error such as nbond_limiter is not support with GPU!

To keep using GPU, how to avoid this error?

Best Regards,

Yuzo Takagi

 

[ckobayashi]

Hello,

There is no other way but to compile without GPU or remove the contact_check/nonb_limiter options.

Our development group strongly recommends adding the contact_check/nonb_limiter option for minimization and equalization in many cases, including CHARMM-GUI.

Please see “2. minimization” in the tutorial for the options.

https://www.r-ccs.riken.jp/labs/cbrt/tutorials2022/tutorial-3-2/

 

Thank you.

Kobayashi