faps doesn't permit fastmc pressure precision higher than 0.01 (bar)

[tdaff]

Original report by Peter Boyd (Bitbucket: pboyd, GitHub: pboyd).

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Faps writes fastmc run directories of the form T%.1fP%.2f which overwrites jobs running with precisions of 0.009 bar or higher. Precision should be determined by the user in the input file.

[tdaff]

Original comment by Tom Daff (Bitbucket: tdaff, GitHub: tdaff).

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Out of curiosity, what are the pressure points that you are using? For which system?

For a quick workaround until this is fixed you can get separate directories by slightly changing the temperature: mc_state_points = (273.1, 0.005) (273.2, 0.0005)

For greatest backwards compatibility, this will probably only chnage for pressures below 0.1.

[tdaff]

Original comment by Peter Boyd (Bitbucket: pboyd, GitHub: pboyd).

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I need some very high-resolution points to compute an N2 BET surface area. Typically for pressure regions between 0.0 - 0.3 bar. The systems are the ultra high surface area MOFs (nu110, mof210) and some hypothetical ones I made.

[tdaff]

Original comment by Tom Daff (Bitbucket: tdaff, GitHub: tdaff).

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Great, do you have a typical list of pressures, so I can make sure that a solution works effectively?

[tdaff]

Original comment by Peter Boyd (Bitbucket: pboyd, GitHub: pboyd).

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Here is the .fap file. (sans text wrapping.. not sure how to turn that on.)

#!ini
fastmc_delete_files = branch01/* branch01 jobcontrol.in faps*.out
guests = N2 
mc_eq_steps = 6000000
mc_prod_steps = 10000000
mc_numguests_freq = 50000
mc_temperature = 77.0
optim_all = False
mc_pressure = 0.001, 0.002, 0.004, 0.006, 0.008, 0.010, 0.012, 0.014, 0.016, 0.018, 0.020, 0.022, 0.024, 0.026, 0.028, 0.030, 0.032, 0.034, 0.036, 0.038, 0.040, 0.042, 0.044, 0.046, 0.048, 0.050, 0.052, 0.054, 0.056, 0.58, 0.060, 0.062, 0.064, 0.066, 0.068, 0.070, 0.072, 0.074, 0.076, 0.078, 0.080, 0.082, 0.084, 0.086, 0.088, 0.090, 0.092, 0.094, 0.096, 0.098, 0.10, 0.11, 0.12, 0.13, 0.14, 0.15, 0.16, 0.17, 0.18, 0.19, 0.20, 0.21, 0.22, 0.23, 0.24, 0.25, 0.26, 0.27, 0.28, 0.29, 0.30, 0.31, 0.32, 0.33, 0.34, 0.35, 0.36, 0.37, 0.38, 0.39, 0.40, 0.41, 0.42, 0.43, 0.44, 0.45, 0.46, 0.47, 0.48, 0.49, 0.50, 0.51, 0.52, 0.53, 0.54, 0.55, 0.56, 0.57, 0.58, 0.59, 0.60, 0.62, 0.64, 0.66, 0.68, 0.70, 0.72, 0.74, 0.76, 0.78, 0.80, 0.82, 0.84, 0.86, 0.88, 0.90, 0.95, 1.00
no_dft = True
no_force_field_opt = True
no_charges = True
optim_cell = False 
optim_h = False
quiet = True

[tdaff]

Original comment by Tom Daff (Bitbucket: tdaff, GitHub: tdaff).

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Changeset 65a135d implements a partial fix for anything below 0.1 bar

[tdaff]

Original comment by Peter Boyd (Bitbucket: pboyd, GitHub: pboyd).

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Works, thanks