MaplePrimes - Maple Toolboxes Posts and Questions
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en-us2021 Maplesoft, A Division of Waterloo Maple Inc.Maplesoft Document SystemMon, 26 Jul 2021 13:07:31 GMTMon, 26 Jul 2021 13:07:31 GMTMaple Toolboxes Questions and Posts on MaplePrimeshttp://www.mapleprimes.com/images/mapleprimeswhite.jpgMaplePrimes - Maple Toolboxes Posts and Questions
http://www.mapleprimes.com/tags/Maple Toolboxes
counterpoise in QuantumChemistryPackage
https://www.mapleprimes.com/questions/232282-Counterpoise-In-QuantumChemistryPackage?ref=Feed:MaplePrimes:Tagged With Maple Toolboxes
<p>Hi,</p>
<p>exploring this package for a graduate course (to physicists, actually).</p>
<p>When calculating diatomic potential energy curves for Ar-F (using Parametric2RDM, or CC) I am running into trouble,</p>
<p>a discontinuity appears at about R=3 Angstroms.</p>
<p>This happens for many wavefunction sets (cc-pVXZ with X=D,T,Q,5, also augmented set on F)</p>
<p>The problem might be basis set superposition error (BSSE), treated usually by counterpoise, i.e., doing the monomer calculations with the molecular basis, by putting in ghost basis for the other atom at the given distance R.</p>
<p>I couldn't figure out whether, in fact, the package supports some treatment at this level, and/or if it does, how to implement it.</p>
<p> </p>
<p>many thanks</p>
<p> </p>
<p>marko</p>
<p>Hi,</p>
<p>exploring this package for a graduate course (to physicists, actually).</p>
<p>When calculating diatomic potential energy curves for Ar-F (using Parametric2RDM, or CC) I am running into trouble,</p>
<p>a discontinuity appears at about R=3 Angstroms.</p>
<p>This happens for many wavefunction sets (cc-pVXZ with X=D,T,Q,5, also augmented set on F)</p>
<p>The problem might be basis set superposition error (BSSE), treated usually by counterpoise, i.e., doing the monomer calculations with the molecular basis, by putting in ghost basis for the other atom at the given distance R.</p>
<p>I couldn't figure out whether, in fact, the package supports some treatment at this level, and/or if it does, how to implement it.</p>
<p> </p>
<p>many thanks</p>
<p> </p>
<p>marko</p>
232282Wed, 19 May 2021 19:00:13 ZGrid computing toolbox on local multi-core server
https://www.mapleprimes.com/questions/231708-Grid-Computing-Toolbox-On-Local-Multicore-Server?ref=Feed:MaplePrimes:Tagged With Maple Toolboxes
<p>Is possible to operate Grid Computing Toolbox together with Maple on one local multicore machine?</p>
<p>If yes, what is the proper instalation/configuration procedure on Windows or Linux?</p>
<p>Is possible to operate Grid Computing Toolbox together with Maple on one local multicore machine?</p>
<p>If yes, what is the proper instalation/configuration procedure on Windows or Linux?</p>
231708Mon, 22 Feb 2021 16:21:17 ZmichalkvasnickamichalkvasnickaOptimizing Mini Golf in MapleSim
https://www.mapleprimes.com/maplesoftblog/211934-Optimizing-Mini-Golf-In-MapleSim?ref=Feed:MaplePrimes:Tagged With Maple Toolboxes
<p>Playing mini-golf recently, I realized that my protractor can only help me so far since it can't calculate the speed of the swing needed. I decided a more sophisticated tool was needed and modeled a trick-shot in MapleSim.</p>
<p>To start, I laid out the obstacles, the ball and club, the ground, and some additional visualizations in the MapleSim environment.</p>
<p><img src="/view.aspx?sf=211934_post/Mini_Golf_Model_1.png"></p>
<p> </p>
<p>When running the simulation, my first result wasn't even close to the hole (similar to when I play in real life!).</p>
<p><img src="/view.aspx?sf=211934_post/MapleSim_Mini_Golf_(Not_Optimized).gif"></p>
<p> </p>
<p>The model clearly needed to be optimized. I went to the Optimization app in MapleSim (this can be found under Add Apps or Templates <img src="/view.aspx?sf=211934_post/App.png"> on the left hand side).</p>
<p><img src="/view.aspx?sf=211934_post/Add_Apps_or_Templates.png"></p>
<p> </p>
<p>Inside the app I clicked "Load System" then selected the parameters I wanted to optimize.</p>
<p><img src="/view.aspx?sf=211934_post/Parameter_Optimization.png"></p>
<p> </p>
<p>For this case, I'm optimizing 's' (the speed of the club) and 'theta' (the angle of the club). For the Objective Function I added a Relative Translation Sensor to the model and attached a probe to the Vector Norm of the output.</p>
<p><img src="/view.aspx?sf=211934_post/Mini_Golf_Model_2.png"></p>
<p> </p>
<p>Inside the app, I switched to the Objective Function section. Selecting Probes, I added the new probe as the Objective Function by giving it a weight of 1.</p>
<p><img src="/view.aspx?sf=211934_post/Parameter_Optimization_Obj.png"></p>
<p> </p>
<p> </p>
<p>Scrolling down to "Execute Parameter Optimization", I checked the "Use Global Optimization Toolbox" checkbox, and clicked Run Parameter Optimization.</p>
<p><img src="/view.aspx?sf=211934_post/Execute_Param_Op.png"></p>
<p> </p>
<p>Following a run time of 120 seconds, the app returns the graph of the objective function. </p>
<p><img src="/view.aspx?sf=211934_post/Plot_Results.png"></p>
<p> </p>
<p>Below the plot, optimal values for the parameters are given. Plugging these back into the parameter block for the simulation we see that the ball does in fact go into the hole. Success!</p>
<p><img src="/view.aspx?sf=211934_post/MapleSim_Mini_Golf.gif"></p>
<p> </p>
<p><img src="/view.aspx?sf=211934_post/MapleSim_Mini_Golf_(Tracking).gif"></p>
<p> </p>
<p><a href="/view.aspx?sf=211934_post/Mini_golf_Global_Optimization.msim">Mini_golf_Global_Optimization.msim</a></p>
<p>Playing mini-golf recently, I realized that my protractor can only help me so far since it can't calculate the speed of the swing needed. I decided a more sophisticated tool was needed and modeled a trick-shot in MapleSim.</p>
<p>To start, I laid out the obstacles, the ball and club, the ground, and some additional visualizations in the MapleSim environment.</p>
<p><img src="/view.aspx?sf=211934_post/Mini_Golf_Model_1.png"></p>
<p> </p>
<p>When running the simulation, my first result wasn't even close to the hole (similar to when I play in real life!).</p>
<p><img src="/view.aspx?sf=211934_post/MapleSim_Mini_Golf_(Not_Optimized).gif"></p>
<p> </p>
<p>The model clearly needed to be optimized. I went to the Optimization app in MapleSim (this can be found under Add Apps or Templates <img src="/view.aspx?sf=211934_post/App.png"> on the left hand side).</p>
<p><img src="/view.aspx?sf=211934_post/Add_Apps_or_Templates.png"></p>
<p> </p>
<p>Inside the app I clicked "Load System" then selected the parameters I wanted to optimize.</p>
<p><img src="/view.aspx?sf=211934_post/Parameter_Optimization.png"></p>
<p> </p>
<p>For this case, I'm optimizing 's' (the speed of the club) and 'theta' (the angle of the club). For the Objective Function I added a Relative Translation Sensor to the model and attached a probe to the Vector Norm of the output.</p>
<p><img src="/view.aspx?sf=211934_post/Mini_Golf_Model_2.png"></p>
<p> </p>
<p>Inside the app, I switched to the Objective Function section. Selecting Probes, I added the new probe as the Objective Function by giving it a weight of 1.</p>
<p><img src="/view.aspx?sf=211934_post/Parameter_Optimization_Obj.png"></p>
<p> </p>
<p> </p>
<p>Scrolling down to "Execute Parameter Optimization", I checked the "Use Global Optimization Toolbox" checkbox, and clicked Run Parameter Optimization.</p>
<p><img src="/view.aspx?sf=211934_post/Execute_Param_Op.png"></p>
<p> </p>
<p>Following a run time of 120 seconds, the app returns the graph of the objective function. </p>
<p><img src="/view.aspx?sf=211934_post/Plot_Results.png"></p>
<p> </p>
<p>Below the plot, optimal values for the parameters are given. Plugging these back into the parameter block for the simulation we see that the ball does in fact go into the hole. Success!</p>
<p><img src="/view.aspx?sf=211934_post/MapleSim_Mini_Golf.gif"></p>
<p> </p>
<p><img src="/view.aspx?sf=211934_post/MapleSim_Mini_Golf_(Tracking).gif"></p>
<p> </p>
<p><a href="/view.aspx?sf=211934_post/Mini_golf_Global_Optimization.msim">Mini_golf_Global_Optimization.msim</a></p>
211934Wed, 12 Feb 2020 20:06:25 ZTechnicalSupportTechnicalSupportGrid Toolbox C Compile
https://www.mapleprimes.com/questions/228630-Grid-Toolbox-C-Compile?ref=Feed:MaplePrimes:Tagged With Maple Toolboxes
<p>Hello,<br>
<br>
is it possible to send compiled Maple functions (C function) to the nodes with the Grid toolbox? I can run the non-compiled function on the nodes but when I try to send a compiled version of the same function I get segmentation error. I have run the compiled function just fine in other nonparallel codes, and also with the Threads package. So I was wondering if there is something else you need to do to get it to work? Maybe compile on each node?<br>
<br>
</p>
<p>Hello,<br />
<br />
is it possible to send compiled Maple functions (C function) to the nodes with the Grid toolbox? I can run the non-compiled function on the nodes but when I try to send a compiled version of the same function I get segmentation error. I have run the compiled function just fine in other nonparallel codes, and also with the Threads package. So I was wondering if there is something else you need to do to get it to work? Maybe compile on each node?<br />
<br />
</p>
228630Tue, 31 Dec 2019 10:36:14 Zkflikflirandomize in GlobalOptimization
https://www.mapleprimes.com/questions/228178-Randomize-In-GlobalOptimization?ref=Feed:MaplePrimes:Tagged With Maple Toolboxes
<p>Does global optimization toolbox has randomization option it gives same value every time</p>
<p>Does global optimization toolbox has randomization option it gives same value every time</p>
228178Wed, 30 Oct 2019 18:23:09 Zradaarradaarthread safe or not
https://www.mapleprimes.com/questions/228165-Thread-Safe-Or-Not?ref=Feed:MaplePrimes:Tagged With Maple Toolboxes
<p>Does globalsolve from global optimization toolbox thread safe or not</p>
<p>Does globalsolve from global optimization toolbox thread safe or not</p>
228165Tue, 29 Oct 2019 07:31:31 Zradaarradaar