Questions about libraries and standalone software designed or well-suited for scientific or numerical calculations.

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1
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1answer
38 views

Sparse quadratic programming solver

For a hobby project I need to solve a series of quadratic programming problems each with about 500 variables about 1000 constraints, each of the form $x_i-x_j\le c_{ij}$ the objective function is ...
0
votes
1answer
27 views

Angular Velocity by Vector - 2D [duplicate]

This is originally a problem in programming, but since almost no one on Stackoverflow know how to solve this I went here instead; ...
0
votes
1answer
51 views

Getting wrong results when calculating Physics [closed]

Im making a physics app where im calculating a projectile and im using forces to calculate the acceleration but im getting some pretty strange results when calculation the drag and magnus effect. I ...
1
vote
1answer
103 views

Celestial mechanics simulation software? The 'N-Body Problem'

What software or sites might simulate an N-body gravitational problem? Application is related to Klemperer Rosette or Iridium Satellites. Bias for C, C++, PHP, or Java. Nice visuals a big plus. ...
4
votes
1answer
130 views

User Friendly GUI based 3d PDE solving software

I'm searching for software which can solve 3d IBVP like PDEtool in Matlab (user-friendly GUI, easy to learn how to use). What could you advise to me? (ANSYS,COMSOL,OpenFOAM are too difficult for me)
0
votes
1answer
38 views

Best way of getting updates on intermediate simulation results

I will be interfacing our fluid dynamics code with an optimizer. I expect the optimization process to take 3-4 days for any decent decrease. But I will want to have a look at the intermediate results ...
0
votes
1answer
132 views

What libraries provide an implementation of multigrid?

I am working on numerical method of Multigrid. What's the available implementation(solver) (actually used in scientific computation) of multigrid method?
0
votes
1answer
47 views

Can I use Engineering codes like ASHRAE , NFPA and UPC in my software without permission? [closed]

Say, I want to use the UPC code Water Supply Fixture Unit tables in my software that I'm writing ... is it okay or there will be copyright issues?
0
votes
0answers
76 views

Salome-Meca, and using a custom solver

I just downloaded Salome-Meca build. I've used Salome previously so I'm competent enough to build geometry, create basic meshes and make surface groups for boundary conditions. What I'm not familiar ...
4
votes
3answers
252 views

What's the fastest software(open source) to solve mixed integer programming problem

I have a mixed integer programming problem. And I am current using GLPK as my solver. But I found that GLPK is good for Linear Programming problem, but for Mixed Integer programming, it requires much ...
3
votes
1answer
88 views

Partial trace algorithm (original)

In general, is there a partial trace algorithm (ideally for systems of any size) that can be coded using basic matrix operations found in software like Mathematica or Maple? All of the methods I'm ...
6
votes
2answers
180 views

Feasibility and software for acoustic simulation

I'm looking at doing a finite-element simulation of air flow essentially for the purposes of approximating the response to an external audio impulse of a smallish (~10-30 cm scale), stationary ...
1
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0answers
37 views

How can i find the coordination number with voro++?

Could anybody please help with voro++ cause i am new to this software?My problem is how can i find the coordination number of an atom ,cause i checked it for a bcc lattice and it gave me 24 for all ...
0
votes
1answer
52 views

How can I apply a rib symmetry in a waveguide mode solver in Fortran? [closed]

How do I apply symmetry rib in a waveguide mode solver using the finite element method in Fortran?
0
votes
1answer
83 views

Non-deterministic/probabilistic molecular dynamics simulations

I'm looking for a piece of software for performing molecular dynamics simulations with the following specifications: required: well published (as in there are papers citing it in one or more ...
5
votes
4answers
157 views

Computational science contests. Why arent there any?

I was wondering why there are no online or offline computational science contests? At least I couldn't find much by googling. I mean, like a topcoder for computational sciences. I assume one reason is ...
0
votes
1answer
318 views

libgcc_s_sjlj-1.dll is missing

After download from http://sourceforge.net/projects/reduce-algebra/files/ and unzip reduce-windows64-20101007.zip failed to open reduce, got error in window 8 libgcc_s_sjlj-1.dll is missing
7
votes
1answer
105 views

MPI policy for multiple asynchronous transfers

What is the policy of multiple overlapping asynchronous transfers in MPI? I have a program with several open asynchronous irecv operations. I find that transfers ...
11
votes
3answers
326 views

What is the relationship of BLAS, LAPACK, and other linear algebra libraries?

I have been looking into C++ linear algebra libraries for a project I've been working on. Something that I still don't have any grasp on is the connection of BLAS and LAPACK to other linear algebra ...
1
vote
0answers
29 views

speckle interferometry (or other interferometry) software

This might not be the best place to ask, and if its not could someone please point me to where would be better, but here we go anyway. Does anyone out there know of open source software which can be ...
4
votes
3answers
223 views

Energy level diagram - software

Which easy-to-handle software would you recommend me for creating energy level diagrams? What do you use and what is your experience? I'm recently working on my bachelor thesis and I would like to add ...
3
votes
2answers
291 views

Survey on automatic structured mesh generation tools

I would like to gain knowledge on available free or commercial tools to generate automatically structured mesh from geometry, particularly quadrilateral. Which options do I have ?
1
vote
1answer
147 views

What kinds of size of matrix A that CHOLMOD can solve Ax=b

CHOLMOD is very fast, but I am just wondering what kinds of size A such that it can solve Ax=b. I have a A of 200,000 * 200,000, but it outputs errors" problem too large". I am very appreciated if ...
10
votes
1answer
125 views

Does anyone use software estimation methods in their computational science research?

At work, I essentially function as an independent consultant. For management and customers, I need to estimate the amount of time it will take to develop software as part of my computational science ...
3
votes
3answers
371 views

Can anyone recommend a library in C++ which has the most efficiency in doing sparse matrix operations under Windows system

I have download sparselib++, but it seems that it can't be complied in Windows, only in Unix, I don't know. So can anyone recommend some which can be used in Visual Studio 2010? I want to do a large ...
7
votes
2answers
166 views

Caching mechanism

I've been having problems designing an effective caching mechanism. The mechanism is to be used as part of a project developing scientific software. The goal is to save computation time by loading ...
5
votes
1answer
174 views

Package for determining power output of windmill shapes?

I'm looking for the best package for doing the following: building a 3D model (or loading externally) of a non-standard windmill shape, simulating an airflow over the model, and determining the ...
2
votes
1answer
257 views

tecplot 360: convert face-centered data to node data

Is there a way in Tecplot to change data from face-centred to node-based? If I look at the plot, it seems to me that internally Tecplot is changing the data from being at the centre of the face to ...
1
vote
1answer
113 views

Dakota Optimizer - plot objective functions in real-time

I am using the Dakota Optimizer. I have 50+ variables, 50+ constraints and more than one objective function. Independent of the actual optimizer used, or the output selected: Is there a way to plot ...
2
votes
1answer
45 views

Integrating from tabular data, in particular steam tables

I'd like to be able to view in graph form the volume and pressure of steam produced from heating water in a sealed vessel, starting from room temperature water. Important variables, such as the ...
0
votes
3answers
177 views

CAD like visualisation of 3D vector data?

It looks like MATLAB and Mathematica is often used for post-processing and data visualization of 3D vector data. Now consider you are simulating 3D objects and get out gradient fields etc., is there ...
5
votes
1answer
86 views

Modern alternatives to DRESOL Riccati solver

I am looking for a modern version or an alternative to the DRESOL package for differential matrix Riccati equations. The main issue that the original package uses single-precision type ...
2
votes
1answer
40 views

Not Sure How to Solve A System Of Linear Equations In MAPLE13

How can one solve the following system of linear equations in MAPLE 13?I know how to solve a linear equation with one variable floating around but not this one. $$x-2y+3z=10$$ $$3x-2y+z=2$$ ...
8
votes
1answer
110 views

Testing and visualizing large index arrays

I will be implementing nodal discontinuous Galerkin method soon, and having done this before I know the basic indexing arrays I will need to compute, given a mesh and polynomial data. The problem I ...
0
votes
1answer
177 views

How to include parameters in plot title in comsol?

I have a comsol model. I want to draw a few plots for different values of a global parameter called plot_z, e.g. if plot_z can ...
5
votes
2answers
241 views

FEM toolbox for discretization of higher order PDEs

Is there any (open source) FEM toolbox that allows the direct discretization of higher order PDEs without the need to split them up into systems of second order?
12
votes
2answers
189 views

What would be the most helpful way to write code for a paper so that readers can clearly match the results to the code that generates them?

I'm writing a reproducible paper, and the paper has computational results that are generated by a Python script (a similar MATLAB script generates nearly identical results). I feel that the paper ...
10
votes
5answers
247 views

Increasing the archival longevity of code

Is there a published list of best practices to ensure longevity of code, with an eye towards reproducible scientific results? (e.g. open source, documentation practices, selecting dependencies, ...
2
votes
3answers
120 views

Side chain rotamers sampling in protein

What is the best tool to sample rotamers in side chain amino acids in a protein? More exactly, I want to sample the different rotamers only for lysine residues while keeping backbone rigid. I've tried ...
0
votes
0answers
157 views

how to move particles in a variational monte carlo simulation

I'm attempting to implement some code that moves particles and then calculated the acceptance/rejection of the move, but i'm stuck in a rut, here is my python code: ...
10
votes
2answers
266 views

Task-based shared-memory parallel libraries in Scientific Computing

In recent years, several libraries/software projects have appeared that offer some form or another of general-purpose data-driven shared-memory parallelism. The main idea is that instead of writing ...
4
votes
0answers
88 views

Existing software/scripts for spiral graphs?

I am looking for existing software or scripts to generate spiral graphs from cyclical (time) data, as presented by Webber and Muller. The graphs shown in the paper look like a great means of ...
9
votes
3answers
386 views

Priorities for learning computational methods, when should I write my own code vs. using libraries as a beginning graduate student?

I am beginning my graduate studies in engineering and will be working on computational science projects. I noticed that there has been some discussion about the advantages and disadvantages of ...
5
votes
1answer
496 views

PDE discretization with the method of rothe and the method of lines (Modular implementation)

The Heat equation is discretized in space with FV (or FEM), and a semi-discrete equation is obtained (system of ODEs). This approach, known as the method of lines, allows to easily switch from one ...
10
votes
1answer
124 views

For software submitted to ACM TOMS, how does the ACM software license agreement interact with other licenses?

The journal Association for Computing Machinery Transactions on Mathematical Software (ACM TOMS) publishes many articles on numerical algorithms that include software implementations. According to ...
3
votes
2answers
428 views

Software for 3D Navier-Stokes equation

What is the best software for solving and simulating the 3D Navier-Stokes equation for incompressible laminar non-Newtonian fluid flow?
2
votes
0answers
64 views

Can similarity criterion help reducing calculations in Finite Element Analysis (FEA) problems?

Can similarity criterion help reducing calculations in Finite Element Analysis (FEA) problems? I'm using NX (a thermal and CFD simulation software) to simulate the temperature and fluid field of a ...
3
votes
1answer
1k views

Recommendations for a usable, fast Java matrix library?

This complements an earlier question on usable, fast C++ matrix libraries. I've looked at the Java Matrix Benchmark, and it seems like the performance of java matrix libraries is all over the place. ...
28
votes
8answers
615 views

How do I make sure that the results of my simulations and the results in my paper are always in sync?

In one of my papers, I list some numerical results in addition to some figures. What I'd like to do is make sure that the numerical results in my paper always agree with the code. Right now, I just ...
19
votes
3answers
12k views

How should I install a Fortran compiler on a Mac? (OS X 10.x, x >= 4)

Related question: State of the Mac OS in Scientific Computing and HPC A significant number of software packages in computational science are written in Fortran, and Fortran isn't going away. A ...