Test of MBX with i-pi
alberto santonocito
Hi MBX Developers,
I am a new user and have installed MBX with i-PI. I followed the instructions in the following link: https://github.com/paesanilab/MBX.
I am trying to use the i-PI driver located in $MBX_HOME/bin/ipi_driver to run molecular dynamics using i-PI. I ran the example from $MBX_HOME/plugins/i-pi/examples/molecular_dynamics/gas_phase/3h2o/100K/1-nvt.
The simulation ran for 5000 steps and finished as expected. The files simulation.out, simulation.pos_0.xyz, simulation.temperature, and simulation.pos were generated successfully. However, I encountered the following error message:
Error: Wrapper did not send the positions.
I have attached the full error log for your reference.
Thank you in advance for your assistance.
Best regards,
Alberto
Richa Rashmi
Thank you for your interest in MBX.
You are correct, the simulation completed successfully. Once the simulation reaches the specified number of timesteps, the i-PI wrapper stops sending coordinates to the MBX driver. The MBX driver is designed to stop force calculations only when it no longer receives coordinates from i-PI. As a result, the message "Error: Wrapper did not send the positions" appears at the end of an MBX/i-PI run. This message is expected and not a cause for concern.
We hope this clarifies things. Please feel free to reach out if you have any further questions.
Thank you again.
Best regards,
The MBX Team