Implemented box specific enthalpy and compressibility calculations and printing to block averages, as well as compressibility to log files.

[dyukovsm]

Currently Enthalpy needs to be hand calculated from TOT_EN, pressure and volume of the system. This small cosmetic change prints enthalpy as calculated by formula H = U + PV (in units of kJ/mol), and compressibility as calculated by formula Z = PV/nRT.

[GregorySchwing]

src/OutConst.h : 48
TOTAL_SINGLE should stay 13, since pressure doesn't change in NVT. If you have compiler errors by leaving this a 13, then you aren't initializing the blocks correctly.

You need to move your new outputs into the NPT and the else, which is GEMC, compiler pragmas (#elif ENSEMBLE == NPT). Nothing should change in the NVT and GCMC areas.

[GregorySchwing]

You are correct that the NVT ensemble is relevant ensemble. Please test support for GEMC NVT also.

[dyukovsm]

I did test out on GEMC NVT. I need to test on GEMC NPT as well?

[GregorySchwing]

No, just post some screenshots of the Block output files.

[dyukovsm]

Butane vapor (smaller density) and liquid (larger density) boxes.
GEMC NVT simulation.

[dyukovsm]

Z calculation for ethane was verified for ethane, along saturation lines, and deviation from NIST is thought to be explained in the TRAPPE-ua overestimating pressure.

[dyukovsm]

Hvape was compared both against NIST and GEMC heat of evaporation calculation. The method is closely matches GEMC results, with an exception of temperatures close to critical point, where liquid pressure diverges: a nonissue for GEMC, because GEMC uses pressure of vapor box only.

[dyukovsm]

Calculations can be turned off by disabling the pressure, for example by using this in the mbuild config writer: "PressureCalc": [False, int(1000)].

[GregorySchwing]

I was mistaken when I told you PressureCalc turns off pressure output. You use #################################

ENABLE: BLK, FLUC.

#################################
OutEnergy true true
OutPressure false false
OutMolNum true true
OutDensity true true
OutVolume true true
OutSurfaceTension false false

[GregorySchwing]

Add or modify the bolded line to your config file.

[dyukovsm]

I just disabled pressure calc, and it printed the block output without compressibility, pressure or enthalpy.