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6
votes
3answers
1k views

3d Ising model simulation - what critical exponents should I be looking for and how do I find them?

For the final project in my computational physics class, I've built and will be presenting results for monte carlo simulations of phase transition in the three dimensional ising model. Using the ...
3
votes
1answer
389 views

Testing a simple polygon for monotonicity in linear time question

I'm looking for the algorithm of Preparata and Supowit for testing a simple polygon for monotonicity in linear time. I've found it referenced in many textbooks but I can't find the algorithm itself. ...
2
votes
2answers
455 views

Is there a Moore's law for floating-point precision, and what would it imply?

Moore's law states that the number of transistors on an integrated circuit grow exponentially, roughly doubling at a period of 20 months. This affects the amount of memory available and the speed of ...
10
votes
2answers
1k views

Are 8 Gauss points required for second order hexahedral finite elements?

Is it possible to get second order accuracy for hexahedral finite elements with fewer than 8 Gauss points without introducing unphysical modes? A single central Gauss point introduces an unphysical ...
16
votes
5answers
5k views

State of the Mac OS in Scientific Computing and HPC

Back towards the dawn of OS X, there seemed to be a great deal of hubbub, at least in the Mac world (I was nowhere near scientific computing at the time) about the Mac OS as a platform for scientific ...
5
votes
3answers
982 views

Implementing Euler's method for initial value ODEs

In my physics class, I had to calculate the trajectory of a projectile that was fired (very fast) with $v_0$ in an angle off a planet (radius $R$, mass $M$) from the surface. The projectile would ...
4
votes
2answers
1k views

Solution oscillations with a small timestep in backward Euler

I am using backward Euler in a FEM scheme for a convection-diffusion problem. On a given mesh, I can take arbitrarily large time steps, as expected. But if I decrease time step, at some point it will ...
10
votes
2answers
341 views

Where can I find a good reference for the stability properties of several methods of solving parabolic PDEs?

Right now I have a code that uses the Crank-Nicholson algorithm, but I think that I would like to move to a higher-order algorithm for timestepping. I know that the Crank-Nicholson algorithm is stable ...
21
votes
8answers
3k views

Software package for constrained optimization?

I am looking to solve a constrained optimization problem where I know the bounds on some of the variables (specifically a boxed constraint). $$ \arg \min_u f(u,x) $$ subject to $$ c(u,x) = 0 $$ $$ ...
15
votes
5answers
3k views

What is the advantage of multigrid over domain decomposition preconditioners, and vice versa?

This is mostly aimed for elliptic PDEs over convex domains, so that I can get a good overview of the two methods.
8
votes
7answers
6k views

Limitations of Density Functional Theory as a computational method?

This question arises from the need I have to prepare a lesson on the limitations of Density Functional Theory as a computational approach. I would like to know not only the limitations, but also ...
18
votes
2answers
5k views

Unstructured quad mesh-generation?

What is the best (scalability and efficiency) algorithms for generating unstructured quad meshes in 2D? Where can I find a good unstructured quad mesh-generator? (open-source preferred)
25
votes
5answers
640 views

Is there software that can autogenerate numerically-accurate floating point C routines from symbolic formulae?

Given a real function of real variables, is there software available that can automatically generate numerically-accurate code to calculate the function over all inputs on a machine equipped with IEEE ...
4
votes
2answers
193 views

Looking for a mathematical proof of stability in floating point arithmetic of CG - any reference?

I am looking for a reference - paper, book, discussion, anything that has a mathematical proof for stability of the conjugate gradient method in floating point arithmetic. Something similar for ...
3
votes
2answers
1k views

Looking for a library or algorithms to perfom clipping 3D unstructured meshes by a set of surfaces

We have a 3D (volume) unstructured, possibly hybrid, degenerative irregular mesh data structure that we are capable of generating (mostly composed of hexahedra and general polyhedra, using a mix of ...
24
votes
2answers
11k views

Why is my iterative linear solver not converging?

What can go wrong when using preconditoned Krylov methods from KSP (PETSc's linear solver package) to solve a sparse linear system such as those obtained by discretizing and linearizing partial ...
25
votes
3answers
19k views

BFGS vs. Conjugate Gradient Method

What considerations should I be making when choosing between BFGS and conjugate gradient for optimization? The function I am trying to fit with these variables are exponential functions; however, the ...
20
votes
3answers
2k views

Can diagonal plus fixed symmetric linear systems be solved in quadratic time after precomputation?

Is there an $O(n^3+n^2 k)$ method to solve $k$ linear systems of the form $(D_i + A) x_i = b_i$ where $A$ is a fixed SPD matrix and $D_i$ are positive diagonal matrices? For example, if each $D_i$ is ...
12
votes
3answers
2k views

finite volume method: unstructured mesh vs octree adaptation + cell cutting

I'm working with the OpenFOAM C++ Computational Continuum Mechanics library (it can deal with fluid-solid interaction, MHD flows...) which uses arbitrary unstructured meshes. This was driven by the ...
4
votes
1answer
496 views

PETSc's makefile system can't find MKL

I'm learning PETSc and trying to make the examples written in C. However, when I use the provided makefile, I get the following error: ...
13
votes
5answers
2k views

C++ or Python for a development of CFD library

What would you say would be the advantages/disadvantages of two approaches to coding a general (finite volume, fem, dg) library for Computational Continuum Mechanics? This is how I see things right ...
21
votes
5answers
13k views

How can I numerically differentiate an unevenly sampled function?

Standard finite difference formulas are usable to numerically compute a derivative under the expectation that you have function values $f(x_k)$ at evenly spaced points, so that $h \equiv x_{k+1} - x_k$...
4
votes
1answer
93 views

Applicability of combinatorial and support preconditioner

There are several correspondences between matrices and graphs, e.g., each matrix is the adjacancy matrix of a weighted graph. The terms support preconditioner or combinatorial preconditioner refer to ...
8
votes
2answers
342 views

What is a good way to understand the overall structure of a code base?

Sometimes it is useful in my work to modify someone else open-source code or find out how to develop specific things for your own application. However, not all software have good documentation. What ...
8
votes
3answers
2k views

Scientific Programming on Mac using Objective-C/Cocoa for MATLAB Users

I want to get started on scientific programming on the Mac using Objective-C. I am very familiar with MATLAB which makes it easy to store complex-valued waveform data in vectors and generating plots. ...
24
votes
5answers
6k views

What are the main differences between PETSc and Trilinos?

As far as I can tell, the two big generic US Department of Energy computational science software frameworks are PETSc and Trilinos. They seem similar at first glance, beyond differences in language (...
7
votes
2answers
6k views

What does the priority of a PBS job really mean?

The qsub command which submits PBS jobs has a -p option that allows you to set the priority. From the man page: Defines the ...
7
votes
2answers
221 views

How can I tell which options PETSc was compiled with?

I'm working on a machine with a version of PETSc compiled by someone else. Is there a straightforward way to find out which options were used at compile time from the installation itself? For example,...
14
votes
3answers
648 views

PDEs in Many Dimensions

I know that most methods of finding approximate solutions to PDEs scale poorly with the number of dimensions, and that Monte Carlo is used for situations that call for ~100 dimensions. What are good ...
9
votes
1answer
634 views

What numerical quadrature to choose to integrate a function with singularities?

For example, I would like to numerically compute the $L^2$-norm of $\displaystyle u = \frac{1}{(x^2+y^2+z^2)^{1/3}}$ in some domain that includes zero, I tried Gauss quadrature and it fails, it is ...
17
votes
2answers
1k views

Which libraries have good high-level support for multigrid?

I'm planning to use multigrid to calulate some eigenvalues and vectors, and I noticed PETSc has high-level support for multigrid. The PETSc documentation says that this part of PETSc should not be ...
7
votes
2answers
262 views

Representing charges in computer programming

I'm preparing for a thesis in computer science on calculations based on concepts from Neuroelectrodynamics. In short this theory states, that information transfer is not done by spike time coding, ...
4
votes
2answers
328 views

best way to optimize a function with linear/non-linear parameters

I am trying to fit some raw data using a function of the form $f(r) = \sum_{i=1}^{K} d_kS_k(n_k,\alpha_k,r)$ where $S_k(n_k,\alpha_k,r) = \frac{\alpha_k ^{n_k+3}}{(n_k+2)!}r^{n_k}\exp(-\alpha_kr)$ ...
4
votes
0answers
250 views

Convergence rate of Monte-Carlo variance estimate

What is the convergence rate for Monte-Carlo variance estimate for a random variable $X \in {L^q}(\Omega ,R),2 < q < 4$?
6
votes
2answers
97 views

Performance of Lustre filesystems

The cluster I work on has a filesystem labelled as "fast" with no further explanation. But the filesystem type is "lustre", which strongly hints at a Lustre filesystem. While general information about ...
17
votes
5answers
2k views

Is there a good, easy-to-use, high quality open source CFD solver out there?

My thesis is on developing numerical methods for model reduction in combustion. I run my methods purely on the chemistry part of combustion simulations, and I have plenty of case studies for 0-D ...
7
votes
1answer
5k views

How does each process in bag of visual words image classification work?

I hope this is on topic, I found this through the proposal here: https://area51.meta.stackexchange.com/questions/320/shall-we-unite-computational-science-proposals A good visual description of BOW: ...
2
votes
1answer
547 views

Vegas, Monte Carlo multi integration, QCD

To do some calculation on QCD on Lattice, I needed a Monte Carlo multi integration. I wrote a a C++ program according to what I understood from the paper “ Lepage (1978) “ A New Algorith For Adaptive ...
23
votes
7answers
4k views

What software is good to use for parallel debugging?

I'm not running any parallel code right now, but I anticipate running parallel code in the future using a hybrid of OpenMP and MPI. Debuggers have been invaluable tools for me when running serial ...
7
votes
1answer
304 views

Richardson extrapolation for strong rate of convergence of SDE

Is it possible to apply Richardson extrapolation with Euler-Maruyama scheme to improve strong rate of convergence of stochastic differential equations?
11
votes
6answers
2k views

What open source tools are available to visualize molecular vibrations?

I would like to visualize a molecular vibration that is not a normal mode. I'd like to present a static, vectorial representation of the motion, and I would like some flexibility in the vector style (...
26
votes
10answers
708 views

Recommendations and experiences on which license to choose for software?

Developers of software have the choice to choose an appropriate license in accordance with the goal(s) of the work. Can anyone give some recommendations/experiences on which license to pick for ...
13
votes
2answers
450 views

Which time-integration methods should we use for hyperbolic PDEs?

If we employ the Method of Lines for discretization (separate time and space discretization) of hyperbolic PDEs we obtain after spatial discretization by our favorite numerical method (fx. Finite ...
9
votes
2answers
964 views

numerical integration with possible division by 'zero'

I am trying to integrate $$\int^1_0 t^{2n+2}\exp\left({\frac{\alpha r_0}{t}}\right)dt$$ which is a simple transformation of $$\int^{\infty}_1 x^{2n}\exp(-\alpha r_0 x)dx$$ using $t = \frac1{x}$ ...
9
votes
1answer
222 views

Nested dissection on regular grid

When solving sparse linear systems using direct factorization methods, the ordering strategy used significantly impacts the fill-in factor of non-zero elements in the factors. One such ordering ...
7
votes
2answers
5k views

Looking for C/C++ implementations of sampling from multinomial and Dirichlet distributions

I'm looking for C/C++ implementations of functions that return random variates multinomial and Dirichlet distributions. This is in the context of a calculation for posterior predictive p-values, part ...
35
votes
2answers
7k views

Mathematical Libraries for OpenCL?

I am looking for information from anyone that has tried to use OpenCL in their scientific code. Has anyone tried (recently) ViennaCL? If so, how does it compare to cusp? What about OCLTools? Does it ...
6
votes
2answers
616 views

Is it possible to dynamically resize a sparse matrix in the Petsc library?

This may be a Petsc newbie question, but... I'm using Petsc to solve a large sparse linear system. The initial creation of the matrix is fairly slow, which I'm given to understand is largely due to ...
22
votes
6answers
3k views

Future of OpenCL?

The OpenCL programming paradigm promises to be a royalty free opens standard for heterogenous computing. Should we invest our time in developing software based on OpenCL? Pros/cons?
15
votes
2answers
1k views

Estimation of condition numbers for very large matrices

Which approaches are used in practice for estimating the condition number of large sparse matrices?

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