Number of atoms passed correctly
PLUMED must receive the number of atoms that are being simulated from the MD code in order to calculate CVs correctly.
To test this number is passed correctly to PLUMED we run a short trajectory and output the positions of all the atoms
that are passed to PLUMED using the following command:
DUMPATOMSDump selected atoms on a file. More detailsATOMS=the atom indices whose positions you would like to print out@mdatomsrefers to all the MD codes atoms but not PLUMEDs vatoms. Click here for more information.FILE=plumed.xyzfile on which to output coordinates; extension is automatically detected
Trajectory
Input and output files for the test calculation are available in this zip archive
Results
Calculations were not sucessful and no data was generated for comparison
The first two columns of the table below contains the number of atoms that were in the structure the MD trajectory started from and the number of atomic positions that were output by the command above. If the PLUMED interface is working correctly these two numbers should be identical.