Property Output Bug

Hello! Hope all is going well.

I just wanted to report a small bug that I have found real quick.

In some cases, when you are outputting properties in gemc simulations, if you have the wrong order of properties to output it causes the number of molecules in box 2 to output as zero.

This is the code snippet that caused it:

# Property_Info 1
energy_total
pressure
volume
density
mass_density
nmols


# Property_Info 2
energy_total
pressure
volume
density
mass_density
nmols

However, when I reverse the order of mass_density and nmols, the number of molecules in both boxes are reported accurately.

I just thought I would let you know.

Best,
Zeke

Thank you, Zeke for reporting the bug. We have made a note of it.

You might have already resolved this issue for the upcoming release. But in case you are still trying to track down this bug, I wanted to provide you with a slightly different example of this issue.

Here is the relevant portion of my .inp file:

# Property_Info 1
mass_density
Nmols
Volume
Pressure
energy_total
energy_lj

# Property_Info 2
mass_density
Nmols
Volume
Pressure
energy_total
energy_lj

The mass_density, volume, pressure, and energies all appeared to be correct. However, the Nmols column in the box1.prp file was actually the Nmols from box2. The box2.prp Nmols column was also wrong, although it was not clear to which property these values actually corresponded. The correct output was obtained by moving Nmols above mass_density.

In case it is helpful, I am using Cassandra_V1.2 compiled with gfortran and openMP disabled.