Monte-Carlo - Revision history

Tigany Zarrouk: /* Monte-Carlo options */

2026-03-02T11:50:20Z

Monte-Carlo options

Tigany Zarrouk: /* Monte-Carlo options */

2025-01-06T11:44:14Z

Monte-Carlo options

Tigany Zarrouk: /* Monte-Carlo options */

2024-07-17T08:56:11Z

Monte-Carlo options

Tigany Zarrouk: /* Monte-Carlo options */

2023-11-14T16:16:51Z

Monte-Carlo options

Tigany Zarrouk: /* Minimal Input File */

2023-11-14T16:12:41Z

Minimal Input File

Tigany Zarrouk at 14:14, 2 November 2023

2023-11-02T14:14:57Z

Tigany Zarrouk: /* Running Monte-Carlo */

2023-11-02T13:52:42Z

Running Monte-Carlo

Tigany Zarrouk: Created page with "= Running Monte-Carlo = To perform a (Grand-Canonical) Monte-Carlo simulation we must run '''TurboGAP''' in `mc` mode: srun turbogap..."

2023-11-02T13:52:25Z

Created page with "= Running Monte-Carlo = To perform a (Grand-Canonical) Monte-Carlo simulation we must run '''TurboGAP''' in <code>mc</code> mode: <syntaxhighlight lang="bash">srun turbogap..."

New page

= Running Monte-Carlo =
To perform a (Grand-Canonical) Monte-Carlo simulation we must run '''TurboGAP''' in <code>mc</code> mode:

<syntaxhighlight lang="bash">srun turbogap mc
</syntaxhighlight>
The following files are written to every <code>write_xyz = N</code> steps

* <code>mc.log</code>: self-explanatory,
** format: <code>mc_step mc_move accepted E_trial E_current N_sites(trial) N_gcmc_species(trial)</code>
* <code>mc_all.xyz</code>: an appended file which contains all accepted moves
* <code>mc_trial.xyz</code>: a single configuration which contains the trial move
* <code>mc_current.xyz</code>: a single configuration which contains the current accepted

= Monte-Carlo Move Types =
We can specify a number of Monte-Carlo trial move types, including doing molecular dynamics (hybrid Monte-Carlo) as trial moves. These include
* Displacement
* Swap (to swap atoms in the simulation box)
* Volume (for NPT)
* Insertion (for mu VT)
* Removal (for mu VT)
* MD (for hybrid Monte-Carlo)

= Monte-Carlo options =

{| class="wikitable"
|-
! Keyword
! Definition
! Optional
! Type
! Default
! Used when
! Example
|-
| <code>mc_nsteps</code>
| Number of MC steps
| N
| Int
| 0
| turbogap mc
| <code>mc_nsteps = 1000</code>
|-
| <code>n_mc_types</code>
| Number of MC types
| N
| Int
| 0
| turbogap mc
| <code>n_mc_types = 2</code>
|-
| <code>mc_types</code>
| Types of MC trials
| N
| Str(s)
| None
| <code>n_mc_types</code> > 0
| <code>mc_types = 'volume' 'move'</code>
|-
| <code>mc_acceptance</code>
| Ratios of MC trial moves
| N
| Int(s)
| None
| <code>n_mc_types</code> > 0
| <code>mc_acceptance = 2 1</code>
|-
| <code>n_mc_swaps</code>
| Number of swaps
| Y
| Int
| 0
| 'swap' in <code>mc_types</code>
| <code>n_mc_swaps = 2</code>
|-
| <code>mc_swaps</code>
| Swap species
| Y
| Strs
| None
| 'swap' in <code>mc_types</code>
| <code>mc_swaps = 'C' 'O' 'N' 'C'</code>
|-
| <code>mc_move_max</code>
| Maximum displacement [A]
| Y
| Float
| 1.0
| 'move' in <code>mc_types</code>
| <code>mc_move_max = 0.5</code>
|-
| <code>mc_lnvol_max</code>
| Log volume max for volume moves.
| Y
| Float
| 0.01
| 'volume' in <code>mc_types</code>
| <code>mc_lnvol_max = 0.02</code>
|-
| <code>mc_min_dist</code>
| Minimum distance for insertion [A]
| Y
| Float
| 0.2
| 'insertion in <code>mc_types</code>
| <code>mc_min_dist = 0.1</code>
|-
| <code>mc_mu</code>
| Chemical potential [eV]
| Y
| Float
| 0.0
| 'insertion'/'removal' in <code>mc_types</code>
| <code>mc_mu = -5.16</code>
|-
| <code>mc_species</code>
| GCMC species
| Y
| Str
| None
| 'insertion'/'removal' in <code>mc_types</code>
| <code>mc_species = 'O'</code>
|-
| <code>mc_relax</code>
| Relax MC trials prior to acc. evaluation
| Y
| Bool
| .false.
| turbogap mc
| <code>mc_relax = .true.</code>
|-
| <code>n_mc_relax_after</code>
| Number of specific trials to relax
| Y
| Int(s)
| None
| <code>mc_relax = .true.</code>
| <code>n_mc_relax_after = 1</code>
|-
| <code>mc_relax_after</code>
| Relax specific MC trial types
| Y
| Str(s)
| None
| <code>n_mc_relax_after > 0</code>
| <code>mc_relax_after = 'volume'</code>
|-
| <code>mc_nrelax</code>
| Number of relaxation steps after trial
| Y
| Int
| 0
| <code>mc_relax = .true.</code>
| <code>mc_nrelax = 50</code>
|-
| <code>mc_relax_opt</code>
| Optimisation for relaxing after steps
| Y
| Str
| 'gd'
| <code>mc_relax = .true.</code>
| <code>mc_relax_opt = 'gd-box-ortho'</code>
|-
| <code>mc_hamiltonian</code>
| Use NVE for 'md' trials
| Y
| Bool
| .false.
| 'md' in <code>mc_types</code>
| <code>mc_hamiltonian = .true.</code>
|-
| <code>mc_hybrid_opt</code>
| Optimisation for 'md' steps
| Y
| Str
| 'vv'
| 'md' in <code>mc_types</code>
| <code>mc_hybrid_opt = 'vv'</code>
|-
| <code>mc_write_xyz</code>
| Debug: read and write to files every step
| Y
| Bool
| .false.
| <code>turbogap mc</code>
| <code>mc_write_xyz = .true.</code>
|}

@@ Line 39: / Line 39: @@
 mc_move_max = 0.2                        ! Maximum distance for the move of a particular particle
 mc_mu = 0.0                              ! gcmc: Chemical potential [eV], using a large one here
 mc_species = 'O'                         ! gcmc: species to insert / remove

← Older revision		Revision as of 14:14, 2 November 2023
Line 21:		Line 21:
	* MD (for hybrid Monte-Carlo)		* MD (for hybrid Monte-Carlo)

		+	= Minimal Input File =
		+	<pre class="conf">! Species-specific info
		+	atoms_file = 'atoms.xyz'
		+	pot_file = 'gap_files/CO.gap'
		+	n_species = 2
		+	species = C O
		+	masses = 12.01 15.99
		+
		+
		+	mc_nsteps = 5000 ! Number of mc trial steps to be performed
		+
		+	n_mc_types = 3 ! Number of mc trial types
		+	mc_types = 'move' 'insertion' 'removal' ! MC types can be: 'insertion' 'removal' 'md' 'swap' 'move'
		+	! 'volume'
		+	mc_acceptance = 1 1 1 ! Ratios for choosing the respective trial moves (all equally likely here)
		+
		+	mc_move_max = 0.2 ! Maximum distance for the move of a particular particle
		+
		+	mc_mu = 0.0 ! gcmc: Chemical potential [eV], using a large one here
		+	mc_species = 'O' ! gcmc: species to insert / remove
		+	mc_min_dist = 0.1 ! gcmc: minimum distance between particles for insertion
		+
		+
		+	! Note: The following files are written to every write_xyz steps
		+	! mc.log: self-explanatory,
		+	! format: mc_step mc_move accepted E_trial E_current N_sites(trial)
		+	! N_gcmc_species(trial)
		+	! mc_all.xyz: an appended file which contains all accepted moves
		+	! mc_trial.xyz: a single configuration which contains the trial move
		+	! mc_current.xyz: a single configuration which contains the current accepted
		+
		+	write_xyz = 200
		+	</pre>

	= Monte-Carlo options =		= Monte-Carlo options =

@@ Line 140: / Line 140: @@
 | 'insertion in <code>mc_types</code>
 | <code>mc_min_dist = 0.1</code>
 |-
 | <code>n_mc_mu</code>

@@ Line 102: / Line 102: @@
 |-
 | <code>n_mc_swaps</code>
-| Number of swaps
+| Number of swap pairs (e.g. C O is one pair)
 | Y
 | Int
@@ Line 110: / Line 110: @@
 |-
 | <code>mc_swaps</code>
-| Swap species
+| Swap species pairs
 | Y
 | Strs

@@ Line 176: / Line 176: @@
 | Number of specific trials to relax
 | Y
-| Int(s)
+| Int
-| None
+| 0
 | <code>mc_relax = .true.</code>
 | <code>n_mc_relax_after = 1</code>

@@ Line 56: / Line 56: @@
 </pre>
 = Monte-Carlo options =
@@ Line 139: / Line 140: @@
 | 'insertion in <code>mc_types</code>
 | <code>mc_min_dist = 0.1</code>
 |-
 | <code>mc_mu</code>
-| Chemical potential [eV]
+| Chemical potential(s) [eV]
 | Y
 | Float
 | 0.0
 | 'insertion'/'removal' in <code>mc_types</code>
-| <code>mc_mu = -5.16</code>
+| <code>mc_mu = -5.16 -2.25</code>
 |-
 | <code>mc_species</code>
@@ Line 154: / Line 163: @@
 | None
 | 'insertion'/'removal' in <code>mc_types</code>
-| <code>mc_species = 'O'</code>
+| <code>mc_species = 'O' 'H'</code>
 |-
 | <code>mc_relax</code>

@@ Line 2: / Line 2: @@
 To perform a (Grand-Canonical) Monte-Carlo simulation we must run '''TurboGAP''' in <code>mc</code> mode:
-<syntaxhighlight lang="bash">srun turbogap mc
+<syntaxhighlight lang="bash">turbogap mc
 </syntaxhighlight>
 The following files are written to every <code>write_xyz = N</code> steps

Monte-Carlo - Revision history

Tigany Zarrouk: /* Monte-Carlo options */

Tigany Zarrouk: /* Monte-Carlo options */

Tigany Zarrouk: /* Monte-Carlo options */

Tigany Zarrouk: /* Monte-Carlo options */

Tigany Zarrouk: /* Minimal Input File */

Tigany Zarrouk at 14:14, 2 November 2023

Tigany Zarrouk: /* Running Monte-Carlo */

Tigany Zarrouk: Created page with "= Running Monte-Carlo = To perform a (Grand-Canonical) Monte-Carlo simulation we must run '''TurboGAP''' in mc mode: srun turbogap..."

Tigany Zarrouk: Created page with "= Running Monte-Carlo = To perform a (Grand-Canonical) Monte-Carlo simulation we must run '''TurboGAP''' in `mc` mode: srun turbogap..."