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2.3 Auxiliary programs for carrying out of procedure of modelling

X-Shell - the program - a shell which allows to simplify start of calculation of various computing movable arms. In particular, in this appendix start examples on a movable arm metalsystem v.2.4 (further - ms), developed by the employee of chair of blanket physics, d will be given.

F. th. And. P.V.Komarovym and approved in [170]. This movable arm allows to yield calculations from simple single nanoklasterov to complex systems a Monte-Carlo method. Direct operation with this movable arm is difficult enough employment, therefore for it various programs-covers have been written, last of which are sheaves X-Shell v.1.4 (client) and XS Server v.1.1 (server) (further - X-Shell) (fig. 7 see) which interreact with each other by means of the client - of server technology (it is developed personally by the author of the given operation). The client - server technology allows to start calculations on a remote server. Besides, advantage of the program is possibility of its expansion funktsionala by means of a writing of plug-ins in any language of medium NET. Minimal requirements of operation X-Shell is presence of OS Windows XP and.NET Framework 4.0.

a Fig. 7. Working start of client X-Shell.

After start X-Shell with it it is possible to interreact by means of various commands. For example, the command #ms will start calculation of one nanoklastera Au 55 in a gamut of temperatures from 1 kt to 5 kt with a step 0,1 kt (1 kt = 293,15), with the full quantity MK - the steps, equal 60 000 from which 50 000 goes on a system equilibration. To change these parametres it is possible by means of the assignment of parametres after a command #ms. However the hand-operated assignment of parametres is tiresome enough employment, therefore it is possible to take advantage of a plug-in ms.dll for the assignment of parametres in the pictorial user interface. It becomes by means of the button «to Add a new problem» then the following window (see fig. 8) will open.

a Fig. 8. The assignment of parametres of a problem.

After a movable arm select «ms» we press the button «...» then the window in which it is possible to attune visually parametres of start of a problem (see fig. 9) will open. Properties of clusters can be edited in a corresponding window (fig. 10 see). After performance of editing of parametres of a problem, it is possible to send it on calculation. For this purpose we press button "ÎÊ" and we transfer back to a window «problem Start» (fig. 11 see). It is visible, that fields «a problem Name» and «problem Parameters» were automatically filled.

a Fig. 9. Editing of properties of start of a movable arm ms.

a Fig. 10. Editing of properties of clusters.

a Fig. 11. The problem is ready to start.

After that we press button "Start" (prestressly manually it is possible to change parametres of a problem and her name). The effect of it is shown on fig. 12.

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a Fig. 12. Effect of start of a problem.

to Look a course of performance of problems and to terminate them it is possible in a window «the Information on problems» (fig. 13 see).

a Fig. 13. A window «the Information on problems».

two concrete examples of start various nanosistem Further will be viewed.

the Example 1. Calculation start nanoklasterov, containing the superficial and volume flaws

the Step 1. We unclose a window for the assignment of parametres nanoklasterov.

the Step 2. We choose object (it is oozed red, see fig. 14).

the Step 3. We erect corresponding properties for flaws nanoklastera (it is oozed red, see fig. 15).

the Step 4. We press button "Check up" to look what object it was gained (fig. 16) see.

the Step 5. We send a problem for processing on a server.

a Fig. 14. In a red rectangle object which we wish to edit.

a Fig. 15. In a red rectangle the properties answering to flaws of a cluster.

a Fig. 16. The effect of checkout nanoklastera - will open a visual analyzer in which it is possible to look it.

the Example 2. Calculation start nanoklasterov by means of a command line

it is necessary to score, that for start of mass calculations it is more convenient to use nevertheless command line while to create any new nanosistemy more conveniently in the editor. Therefore after making nanosistemy it is possible to maintain automatically generated parametres, and then manually them to exchange. For this purpose we will view the following command:

# ms-cl [sigma:15; frholes:0.15; typeh:v]-tstart [l. O]-tfinish [4.5] iterprog [append; IMAGE0.SIR - AND gt; movie.sirx]-em

-put [Volumel5]

we Will unmake it more in detail:

• #ms - to start a movable arm ms (# - the short shape of a command task, the command task starts a corresponding dll-file);

•-cl [sigma:15; frholes:0.15; typeh:v] - parametre-cl (cluster), in square brackets its properties are featured, by default, if properties are not set, cluster Au 55 .v square brackets is set its properties parted are featured;

sigma: 15 - the size nanoklastera 15 And;

frholes:0.15 - a share of flaws of 15 %;

typeh:v - type of flaws (at - volume, s - superficial);

•-tstart [l.0] - starting temperature (1 kt);

•-tfinish [4.5] - terminating temperature (4.5 kt);

After a gang of a corresponding command it is sent it for processing on a server.

the Example 3. Start of calculation of system nanokontakta

the Step 1. We unclose a window for the assignment of parametres nanoklasterov.

the Step 2. We choose object (it is oozed red, see fig. 14).

SHagZ. We set parametres of the first path of the busbar. The busbar path will represent a substrate (plane) with which immediately interreacts nanokontakt (fig. 17 see). It is necessary to set length, breadth and height of the future busbar, they are set in the column «Sizes of a substrate». Also it is necessary to freeze atoms that at fusion the busbar was not transmuted into sphere. Further to press button "ÎÊ" or to "Check up", if it is necessary to be convinced, that the cluster is under construction as necessary.

the Step 4. We add a new cluster, having pressed the button «to Add a cluster» in a window of the assignment of parametres for a movable arm ms.dll (fig. 18 see).

the Step 5. We build nanokontakt. Its shape can be various, in the given example the cylinder is chosen. Cylinder parametres are set in lines «the Size (radius)» and "Length" (it is oozed red, see fig. 19). We specify distance to the previous object, i.e. to our substrate, in a corresponding line. We change colour of a cluster not to confuse atoms nanokontakta and busbars. We press "OK".

the Step 6. We add a new cluster which will represent a substrate similar first (see fig. 19), however it is necessary to expose parametre «Distance to the previous object». We press "OK".

the Step 7. System checkout (fig. 20 see).

Also for change of orientation of a lattice of clusters it is possible to use an option "Gyration".


a Fig. 20. System nanokontakta between paths nanorazmernoj busbars.

2.4.

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A source: Sokolov Denis Nikolaevich. STUDYING of THERMODYNAMIC And STRUCTURAL PERFORMANCES NANOCHASTITS of METALS In FUSION And CRYSTALLIZATION PROCESSES: the THEORY And COMPUTER MODELLING. The DISSERTATION on competition of a scientific degree of the candidate of physical and mathematical sciences. Tver - 2016. 2016

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