User contributions for Jona

10:1810:18, 18 December 2024 diff hist +789‎ N FMP DIRECTION ‎ Created page with "{{DISPLAYTITLE:FMP_DIRECTION}} {{TAGDEF|FMP_DIRECTION|1 {{!}} 2 {{!}} 3 | 3}} Description: Index of the lattice vector <math>\mathbf{a}_i</math> along which the temperature gradient is created in the (Müller-Plathe method). ----- {{TAG|FMP_DIRECTION}} defines the index of the lattice vector <math>\mathbf{a}_i</math> along which the gradient <math>\partial T/\partial \mathbf{a}_i </math> is created during the reverse nonequilibrium molecular-dynamics run using the..." current
10:1710:17, 18 December 2024 diff hist +613‎ N FMP PERIOD ‎ Created page with "{{DISPLAYTITLE:FMP_PERIOD}} {{TAGDEF|FMP_PERIOD|integer | 10}} Description: Number of time steps between two swapping events in the Müller-Plathe method. ----- This tag defines how many MD steps are done between two consecutive velocity-swapping events. The period is counted in MD steps and not in simulation time. {{NB|mind|This tag will only be available from VASP 6.4.4}} == Related tags and articles == Müller-Plathe method, {{TAG|FMP_ACTIVE}}, {{TAG|FMP_DI..." current
10:1610:16, 18 December 2024 diff hist +400,480‎ N Müller-Plathe method ‎ Created page with "The thermal conductivity <math>\lambda</math> can be obtained by Fourier's law <math> \mathbf{J} = -\lambda \nabla T </math>, where <math>\mathbf{J}</math> is the heat-flux vector and <math> \nabla T=\partial T/\partial \mathbf{a}_i</math> is the temperature gradient. In reverse nonequilibrium molecular dynamics proposed by Müller-Plathe{{Cite|mueller-plathe:jcp:1997}}, a temperature gradient (<math>\partial T/\partial \mathbf{a}_i </math>) along selected lattice axi..." current
10:1410:14, 18 December 2024 diff hist +754‎ N FMP SNUMBER ‎ Created page with "{{DISPLAYTITLE:FMP_SNUMBER}} {{TAGDEF|FMP_SNUMBER|integer | 10}} Description: Number of slabs perpendicular to the temperature gradient in the Müller-Plathe method. ----- {{TAG|FMP_SNUMBER}} defines the number of slabs perpendicular to the lattice vector <math>\mathbf{a}_i</math> along which the gradient <math>\partial T/\partial \mathbf{a}_i </math> is created during the reverse nonequilibrium molecular dynamics run using the Müller-Plathe method. {{NB|mind..." current
10:1310:13, 18 December 2024 diff hist +709‎ N FMP SWAPNUM ‎ Created page with "{{DISPLAYTITLE:FMP_SWAPNUM}} {{TAGDEF|FMP_SWAPNUM|integer | 1}} Description: Number of pairs that are exchanged in a single swapping event in the Müller-Plathe method. ----- {{TAG|FMP_SWAPNUM}} defines the number of pairs of particles exchanged in a single swapping event of the reverse nonequilibrium molecular dynamics run using the Müller-Plathe method. Only the particles of the same type are selected. {{NB|mind|This tag will only be available from VASP 6...." current
10:1210:12, 18 December 2024 diff hist +760‎ N FMP ACTIVE ‎ Created page with "{{DISPLAYTITLE:FMP_ACTIVE}} {{TAGDEF|FMP_ACTIVE|logical (aray)}} {{DEF|FMP_ACTIVE|NIONS * False|}} Description: Select which atom types in the {{FILE|POSCAR}}-file participate in swapping within the Müller-Plathe method. ----- {{TAG|FMP_ACTIVE}} specifies whether or not (.TRUE. or .FALSE., respectively) an atomic type allowed for swapping within the Müller-Plathe method. One item for each of the atomic types defined in {{FILE|POSCAR}} must be supplied. {{NB|..." current

12:3412:34, 31 October 2024 diff hist +264‎ Best practices for machine-learned force fields ‎ →‎Best practice training modes

15:5215:52, 22 October 2024 diff hist −427‎ Molecular dynamics calculations ‎ →‎Initial velocities current
15:5215:52, 22 October 2024 diff hist +309‎ POSCAR ‎ →‎Full format specification

19:2619:26, 16 October 2024 diff hist +832‎ Time-propagation algorithms in molecular dynamics ‎No edit summary
19:1619:16, 16 October 2024 diff hist +76‎ Time-propagation algorithms in molecular dynamics ‎ →‎Leap-Frog Integration scheme
19:1419:14, 16 October 2024 diff hist +150‎ Time-propagation algorithms in molecular dynamics ‎No edit summary
19:0919:09, 16 October 2024 diff hist −1‎ Time-propagation algorithms in molecular dynamics ‎ →‎Leap-Frog Integration scheme
19:0919:09, 16 October 2024 diff hist 0‎ Time-propagation algorithms in molecular dynamics ‎No edit summary
19:0619:06, 16 October 2024 diff hist +420‎ Time-propagation algorithms in molecular dynamics ‎No edit summary
19:0219:02, 16 October 2024 diff hist +644‎ Time-propagation algorithms in molecular dynamics ‎No edit summary
18:4118:41, 16 October 2024 diff hist +202‎ Time-propagation algorithms in molecular dynamics ‎No edit summary
18:1618:16, 16 October 2024 diff hist +2,363‎ N Time-propagation algorithms in molecular dynamics ‎ Created page with " In molecular dynamics simulations the positions <math>\mathbf{r}_{i}(t)</math> and velocities <math>\mathbf{v}_{i}(t)</math> are monitored as functions of time <math>t</math>. This time dependence is obtained by integrating Newton's equations of motion. To solve the equations of motions a color mix of integration algorithms was developed. The time dependence of a particle can be expressed in a Taylor expansion ::<math> \mathbf{r}_{i}(t+\Delta t) = \mathbf{r}_{i}(t) +..."
17:4917:49, 16 October 2024 diff hist +441‎ Template:MDCOMBINATIONS ‎No edit summary current
17:2317:23, 16 October 2024 diff hist +95‎ Molecular dynamics calculations ‎No edit summary
17:2017:20, 16 October 2024 diff hist +262‎ Molecular dynamics calculations ‎No edit summary
17:1317:13, 16 October 2024 diff hist +427‎ Molecular dynamics calculations ‎No edit summary

09:2909:29, 17 June 2024 diff hist +174‎ Construction:VASPML LAMMPS Interface ‎ →‎Running LAMMPS with VASP machine-learned force field
09:2409:24, 17 June 2024 diff hist +2‎ Construction:VASPML LAMMPS Interface ‎No edit summary
08:2908:29, 17 June 2024 diff hist −12‎ Construction:VASPML LAMMPS Interface ‎ →‎LAMMPS input scripts
08:2908:29, 17 June 2024 diff hist +125‎ Construction:VASPML LAMMPS Interface ‎ →‎LAMMPS input scripts
08:1208:12, 17 June 2024 diff hist +215‎ Construction:VASPML LAMMPS Interface ‎ →‎LAMMPS input scripts
08:0708:07, 17 June 2024 diff hist +100‎ Construction:VASPML LAMMPS Interface ‎ →‎Technical details
08:0408:04, 17 June 2024 diff hist +2‎ Construction:VASPML LAMMPS Interface ‎ →‎Automatic patching and compilations of **LAMMPS**
08:0308:03, 17 June 2024 diff hist +24‎ Construction:VASPML LAMMPS Interface ‎ →‎Makefile options
07:5907:59, 17 June 2024 diff hist +44‎ Construction:VASPML LAMMPS Interface ‎ →‎Compile-time options
07:4307:43, 17 June 2024 diff hist +342‎ Construction:VASPML LAMMPS Interface ‎No edit summary
07:2907:29, 17 June 2024 diff hist +54‎ Construction:VASPML LAMMPS Interface ‎No edit summary
05:5805:58, 17 June 2024 diff hist +313‎ Construction:VASPML LAMMPS Interface ‎No edit summary
05:5305:53, 17 June 2024 diff hist +10‎ Construction:VASPML LAMMPS Interface ‎No edit summary
05:5205:52, 17 June 2024 diff hist +13,560‎ N Construction:VASPML LAMMPS Interface ‎ Created page with "# Quick How-To for experienced **VASP**/**LAMMPS** users 1. Just like in **VASP** pick a template from the `arch` directory and copy it to the base directory, e.g. <code> cp arch/makefile.include.gnu makefile.include </code> 2. Modify the build settings in `makefile.include` according to your system. 3. Compile a patched version of **LAMMPS** with support for **VASP** machine-learned force fields: <code> make lammps -j </code> 4. Switch to the `examples/lammps/CsPbBr3`..."

07:5607:56, 14 June 2024 diff hist +11‎ Construction:VASPML Fortran-Interface ‎No edit summary current
07:5607:56, 14 June 2024 diff hist −3‎ Construction:VASPML Fortran-Interface ‎No edit summary
07:5507:55, 14 June 2024 diff hist +173‎ Construction:VASPML Fortran-Interface ‎No edit summary
07:5407:54, 14 June 2024 diff hist +1,357‎ Construction:VASPML Fortran-Interface ‎No edit summary
07:2807:28, 14 June 2024 diff hist +279‎ N Construction:VASPML Fortran-Interface ‎ Created page with "There is a new implementation of VASPML written in a c++. Currently the vasp/c++ interface is only available in the developer's version. The implementation of VASPML can only be executed in the {{TAGO|ML_MODE|RUN}}, when refitting was done beforehand with {{TAGO|ML_MODE|REFIT}}."
07:0707:07, 14 June 2024 diff hist 0‎ Construction:Machine learning force field: Theory ‎ →‎Spilling factor
07:0007:00, 14 June 2024 diff hist +183‎ Construction:ML IERR ‎No edit summary

14:5614:56, 13 June 2024 diff hist +8‎ Construction:ML IERR ‎No edit summary
14:5114:51, 13 June 2024 diff hist +84‎ Construction:ML IERR ‎No edit summary
14:4114:41, 13 June 2024 diff hist +32‎ Construction:ML IERR ‎No edit summary
14:3914:39, 13 June 2024 diff hist +3‎ Construction:ML IERR ‎No edit summary
14:3814:38, 13 June 2024 diff hist −2‎ Construction:ML IERR ‎No edit summary
14:3814:38, 13 June 2024 diff hist +8‎ Construction:ML IERR ‎No edit summary
08:2208:22, 13 June 2024 diff hist +1‎ Best practices for machine-learned force fields ‎No edit summary

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