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Revert "Added regrowth move to input files."
This reverts commit 4538c52.
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Younes Nejahi
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May 7, 2018
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4538c52
commit e3727d4
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,150 @@ | ||
| ######################## | ||
| ## Init File | ||
| ## | ||
| ## IMPROVEMENTS | ||
| ## - Compacts inputs into one line | ||
| ## - Suggestion: edit inline with (insert key) | ||
| ## | ||
| ## To-Do | ||
| ## (make editor + XML version) | ||
| ######################## | ||
|
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| ############################################################################ | ||
| # ========-------------------- INPUT --------------------------=========== | ||
| ############################################################################ | ||
|
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| ######################### | ||
| # enable, step | ||
| ######################### | ||
| Restart false | ||
|
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||
| #################################### | ||
| # kind {RESTART, RANDOM, INTSEED} | ||
| #################################### | ||
| PRNG RANDOM | ||
|
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| #################################### | ||
| # FORCE FIELD | ||
| #################################### | ||
| ParaTypeEXOTIC true | ||
| Parameters ../../common/Par_MFI_CO2_CH4_Exotic.inp | ||
|
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||
| #################################### | ||
| # INPUT PDB FILES | ||
| #################################### | ||
| Coordinates 0 ./START_MFI.pdb | ||
| Coordinates 1 ./START_Resv_BOX_1.pdb | ||
|
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| #################################### | ||
| # INPUT PSF FILES | ||
| #################################### | ||
| Structure 0 ./START_MFI.psf | ||
| Structure 1 ./START_Resv_BOX_1.psf | ||
|
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| ############################################################################ | ||
| # =======--------------------- SYSTEM --------------------------=========== | ||
| ############################################################################ | ||
|
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| ################################## | ||
| # GEMC TYPE (DEFULT IS NVT_GEMC) | ||
| ################################## | ||
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| ############################# | ||
| # SIMULATION CONDITION | ||
| ############################# | ||
| Temperature 300.00 | ||
| Potential VDW | ||
| LRC true | ||
| Rcut 13 | ||
| Exclude 1-4 | ||
|
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||
| ############################# | ||
| # ELECTROSTATIC | ||
| ############################# | ||
| Ewald false | ||
| ElectroStatic false | ||
|
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| ############################### | ||
| # PRESSURE CALCULATION | ||
| ################################ | ||
| PressureCalc false | ||
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| ################################ | ||
| # STEPS | ||
| ################################ | ||
| RunSteps 1000000 | ||
| EqSteps 100000 | ||
| AdjSteps 1000 | ||
|
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| ################################ | ||
| # MOVE FREQUENCY | ||
| ################################ | ||
| DisFreq 0.20 | ||
| RotFreq 0.10 | ||
| SwapFreq 0.50 | ||
| IntraSwapFreq 0.20 | ||
|
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||
| ################################ | ||
| # BOX DIMENSION #, X, Y, Z | ||
| ################################ | ||
| CellBasisVector1 0 60.42 0.00 0.00 | ||
| CellBasisVector2 0 0.00 59.76 0.00 | ||
| CellBasisVector3 0 0.00 0.00 40.26 | ||
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| CellBasisVector1 1 60.00 0.00 0.00 | ||
| CellBasisVector2 1 0.00 60.00 0.00 | ||
| CellBasisVector3 1 0.00 0.00 60.00 | ||
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| ############################## | ||
| # CBMC TRIALS | ||
| ############################## | ||
| CBMC_First 10 | ||
| CBMC_Nth 4 | ||
| CBMC_Ang 100 | ||
| CBMC_Dih 10 | ||
|
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||
| #################################### | ||
| # Mol. Name Chem. Pot. | ||
| #################################### | ||
| Fugacity C1P 5.00 | ||
| Fugacity Si 000 | ||
| Fugacity O 000 | ||
|
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| ############################################################################ | ||
| # =======-------------------- OUTPUT --------------------------=========== | ||
| ############################################################################ | ||
|
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| ########################## | ||
| # statistics filename add | ||
| ########################## | ||
| OutputName CH4_5_bar | ||
|
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| ##################################### | ||
| # enable, frequency | ||
| ##################################### | ||
| CoordinatesFreq true 1000000 | ||
| RestartFreq true 1000000 | ||
| ConsoleFreq true 100000 | ||
| BlockAverageFreq true 100000 | ||
| HistogramFreq false | ||
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| ################################ | ||
| # OutHistSettings | ||
| ################################ | ||
| DistName dis | ||
| HistName his | ||
| RunNumber 1 | ||
| RunLetter a | ||
| SampleFreq 200 | ||
|
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||
| ################################## | ||
| # enable: blk avg., fluct. | ||
| ################################## | ||
| OutEnergy true true | ||
| OutPressure false false | ||
| OutMolNum true true | ||
| OutDensity false false | ||
|
|
11 changes: 11 additions & 0 deletions
11
GCMC/MFI_CH4_adsorption/output_example/Blk_CH4_5_bar_BOX_0.dat
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,11 @@ | ||
| #STEPS TOT_EN EN_INTER EN_TC EN_INTRA(B) EN_INTRA(NB) EN_ELECT EN_REAL EN_RECIP TOT_MOL MOLFRACT_O MOLFRACT_Si MOLFRACT_C1P | ||
| 100000 9999999999 9999999999 -55404.2701 0.0000 0.0000 0.0000 0.0000 0.0000 8420.1590 0.65845005 0.30784677 0.03370318 | ||
| 200000 9999999999 9999999999 -57131.7582 0.0000 0.0000 0.0000 0.0000 0.0000 8454.2129 0.65576843 0.30659303 0.03763854 | ||
| 300000 9999999999 9999999999 -57445.0318 0.0000 0.0000 0.0000 0.0000 0.0000 8460.2227 0.65530272 0.30637530 0.03832199 | ||
| 400000 9999999999 9999999999 -57638.6612 0.0000 0.0000 0.0000 0.0000 0.0000 8463.9424 0.65501424 0.30624042 0.03874534 | ||
| 500000 9999999999 9999999999 -57357.4646 0.0000 0.0000 0.0000 0.0000 0.0000 8458.5531 0.65543163 0.30643557 0.03813280 | ||
| 600000 9999999999 9999999999 -57786.9390 0.0000 0.0000 0.0000 0.0000 0.0000 8466.7752 0.65479526 0.30613804 0.03906670 | ||
| 700000 9999999999 9999999999 -57916.6997 0.0000 0.0000 0.0000 0.0000 0.0000 8469.2476 0.65460443 0.30604882 0.03934675 | ||
| 800000 9999999999 9999999999 -57925.9837 0.0000 0.0000 0.0000 0.0000 0.0000 8469.4359 0.65458938 0.30604179 0.03936884 | ||
| 900000 9999999999 9999999999 -57599.5576 0.0000 0.0000 0.0000 0.0000 0.0000 8463.1791 0.65507399 0.30626836 0.03865766 | ||
| 1000000 9999999999 9999999999 -57448.7196 0.0000 0.0000 0.0000 0.0000 0.0000 8460.3026 0.65529611 0.30637221 0.03833168 |
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