Testing i-pi
The tests described in the following table were performed on September 24, 2024 to test whether the interface between i-pi and the master version of PLUMED is working correctly.
WARNING: You can run multiple systems with different timesteps that all use the same PLUMED driver with i-Pi. The timestep that is passed from i-Pi to PLUMED is thus always one. The time column in any output file generated by PLUMED when it is running with i-Pi does not tell you how much time has elapsed since the start of the calculation.
WARNING: Masses and charges are not passed from i-pi to PLUMED. You thus cannot use features with this code that rely on masses and charges for the atoms being provided. For example, you cannot use COM.
| Description of test | Status |
|---|---|
| MD code number of atoms passed correctly |  |
| MD code positions passed correctly | |
| MD code cell vectors passed correctly | |
| MD timestep passed correctly | |
| PLUMED virial passed correctly |  |
| MD code potential energy passed correctly | |
| PLUMED forces on potential energy passed correctly | |
| PLUMED contribution to virial due to force on potential energy passed correctly |  |