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8
votes
4answers
811 views

Can MPI messages be prioritized?

As far as I understand, the order in which non-blocking point-to-point MPI messages (Isend and Irecv) are received is consistent with the order in which they are sent. Are there any techniques for ...
0
votes
1answer
212 views

Exit_status=15 , what does it mean? [closed]

I have a job which stops unexpectedly with Exit_status=15. What is the most probable error ?
3
votes
2answers
782 views

Solving sparse matrix systems which can be reordered to block diagonal form

I have a class of matrices $A$ which are created by a domain decomposition method. Each matrix represents several subproblems of equal size, and I know that for some permutation matrix $P$, $PAP^T$ ...
4
votes
2answers
3k views

How to parallelize the computation of eigenvalues of a sparse symmetric matrix in MATLAB?

I have a similarity matrix which is symmetric and sparse. How can I parallelize the computation of the eigenvalues of this matrix in MATLAB?
11
votes
1answer
157 views

How to detect the multiplicity for the eigenvalues?

Suppose A is a general sparse matrix, and I want to compute the eigenvalues. I do not know how to detect the multiplicity for the eigenvalues. As far as I know, for a special case, finding the ...
7
votes
5answers
564 views

Recommended Route for Mastering Inverse PDE Problems

I would like to master Inverse PDE Problems particularly with the use of Finite Elements. My problem is I don't know where to start. Should I begin by reading a book on Inverse Problems or on PDE-...
15
votes
4answers
1k views

Book reference for Numerical Analysis

I've had a glimpse of Numerical Analysis (majorly, Numerical Methods like root finding, quadratic equations and other preliminary stuff) in my Calculus class but now, I find myself wanting more ...
6
votes
1answer
3k views

How to get all intersections between two simple polygons in O(n+k)

Basically the formulation of the problem I'd like to solve is very simple. Given 2 simple polygons (without self-intersections) report all intersecting edge pairs in O(n+k) time, where n - is a total ...
15
votes
2answers
385 views

SciComp Modeling Jobs

The meta seemed to suggest that career advice is ok . . . so here goes. I have a couple of close friends in the ML and mathematical modeling fields just finishing PhD's and starting out on the job ...
3
votes
1answer
219 views

What does MatGetOwnershipRange() do for sequential matrices?

I'm writing a petsc code using a sequential matrix type. Since I want it to be easy to parallelize, I put some stuff in the code that is useless now, but will make it easier to parallelize later. One ...
5
votes
2answers
112 views

Are there any QM macromolecule simulation methods that can use an electron density map as input?

I am not an xray crystallographer, but from what I've heard there's often a good deal of guess work and intuition involved in the process of fitting a ball-and-stick molecular model to a crystal-...
17
votes
4answers
4k views

Portable multicore/NUMA memory allocation/initialization best practices

When memory bandwidth limited computations are performed in shared memory environments (e.g. threaded via OpenMP, Pthreads, or TBB), there is a dilemma of how to ensure that the memory is correctly ...
9
votes
1answer
359 views

Rank structure in the Schur complement

I am doing research on the structure in the Schur complements and find an interesting phenomenon: Suppose that A is from 5--pt laplacian. If I use nested dissection ordering and multifrontal method ...
26
votes
5answers
16k views

Fastest Delaunay triangulation libraries for sets of 3D points

Which is the fastest library for performing delaunay triangulation of sets with millions if 3D points? Are there also GPU versions available? From the other side, having the voronoi tessellation of ...
3
votes
0answers
102 views

Efficient principal pivots

It was suggested I should try posting this question here from Mathematics Background I'm working on a numerical linear algebra package in C#. I'm trying to implement a variety of "principal ...
3
votes
1answer
2k views

Gauss-Seidel iterations node spacing

I am working on an assignment where I am determining the temperature distribution of a chip on a substrate. When I decrease the nodal spacing the results change drastically. The smaller the nodal ...
10
votes
2answers
2k views

Higher-order numerical integration on a triangle/tetrahedron/simplex

Let $T$ be a triangle and let $f$ be a smooth function on $T$. We can use mid-point quadrature $\int f dx \approx |T|\cdot f(x_M)$, where $x_M$ is the middle-point of $T$. Can you provide me with (a ...
9
votes
3answers
813 views

Construction of $C^1$/$H^2$-conforming finite element basis for triangular or tetrahedral mesh

In the paper Hierarchical Conforming Finite Element Methods for the Biharmonic Equation, P. Oswald claimed Clough-Tocher type elements has $C^1$-continuity while being a cubic polynomial on each ...
29
votes
7answers
2k views

Where do the laws of quantum mechanics break down in simulations?

As someone who holds a BA in physics I was somewhat scandalized when I began working with molecular simulations. It was a bit of a shock to discover that even the most detailed and computationally ...
8
votes
1answer
14k views

scipy.optimize.fmin_bfgs: “Desired error not necessarily achieved due to precision loss”

I am getting the warning in the post subject when attempting to optimize a function in Python with the scipy.optimize.fmin_bfgs function. The complete output: Warning: Desired error not necessarily ...
3
votes
2answers
186 views

How to establish that an iterative method can be applied to large matrices whose size may reach 10^3?

I have an iterative method for computing the Moore-Penrose generalized inverse of matrices, that is $$X_{k+1} = ((I-\beta X_{k}A)^t) + X_{k}$$ with initial approximation: $$X_{0} = \beta AA^t$$ ...
13
votes
2answers
1k views

Why would a computational scientist need to implement their own version of std::complex?

Many of the better-known C++ libraries in computational science such as Eigen, Trilinos, and deal.II use the standard C++ template header library object, ...
6
votes
1answer
1k views

Why does std::complex<> initialize its value to 0 upon default construction?

Doing so strikes me as a waste of time. Consider std::complex<double> *a = new std::complex<double>[1<<28]; This could be near-instantaneous ...
7
votes
1answer
251 views

Forced viscous damping in elastodynamics

I have an 2D elastodynamics problem, that is a problem which is driven by the Cauchy equation: $$\rho\ddot u-\mathrm{div}\sigma=\rho f$$ where $u$ is the displacement, $\sigma$ the Cauchy stress ...
8
votes
3answers
2k views

Compute smallest eigenvectors of a matrix

It appears that matlab's eigs is giving me bad approximations of the smallest eigenvectors of a matrix. I assume I can use some slower methods which would also be ...
2
votes
2answers
43 views

The region of allowed values ​​for solving the equation in Mathematica

In[2]:= Solve[sqrt(2x-9) == sqrt(4x+3), x] Out[2]= {{x -> -6}} But mathematically there is no solution, since sqrt (-21) is not defined. There is a flag that ...
3
votes
2answers
4k views

Problems that can be reduced to the Traveling Salesman Problem

Which search/optimization problems can be reduced to the famous "Traveling Salesman Problem"? For instance, I have a collection of N particles, in 3D, and there is a function (Van der Waals energy) ...
4
votes
1answer
197 views

MatMatMult and KSPSolve for MATMPIDENSE matrices

I'm trying to use MATMPIDENSE matrices to solve a system of type Ax=b, but I have some problems. The KSP documentation says that KSPSolve for dense matrices requires to set a 'gmres' solver and a 'lu' ...
5
votes
1answer
69 views

Are there any open standards for data exchange between components of a spatial model?

I'm just getting into climate research, and am amazed at how much poorly documented legacy code is used. This kind of thing means that models more or less have to be maintained by the people who wrote ...
6
votes
3answers
4k views

How to find QR decomposition of a rectangular matrix in overdetermined linear system solution?

While trying to find cell-centered gradients in finite volume method computation of incompressible fluid flow I get over-determined linear system. This is a well known "cell based least-square" ...
11
votes
2answers
1k views

Reporting curve-fit results in a scientific paper

(I hope this question fits this site; if not, accept my apologies). I ran a certain simulation, and got a time series y(t), t = 0, 1, ... 20. After trying some functions, I found that: ...
5
votes
1answer
1k views

Comparing algorithms for tridiagonal linear systems solution

Below there are two algorithms for solving tridiagonal linear systems of the form $$ \left[ \begin{array}{ccccc|c} b_1 & c_1 & & & &d_1\\ a_2 & b_2 & c_2 & & &...
3
votes
1answer
322 views

Generating a tuple in Maple

I am trying to generate a 2 tuple using maple. Can anyone give me the command to generate this? Thank you very much.
22
votes
2answers
4k views

A good finite difference for the continuity equation

What would be a good finite difference discretization for the following equation: $\frac{\partial \rho}{\partial t} + \nabla \cdot \left(\rho u\right)=0$? We can take the 1D case: $\frac{\partial \...
4
votes
3answers
114 views

Whats wrong with my running time calculation?

I am running a linear algebra iterative method (PCG) for solving Ax=b, the dimension of the matrix is 10000x10000. So, I did 2 preliminary analyses: Memory Analysis The size of the matrix dominates ...
3
votes
1answer
170 views

Recover curves from noisy collection of points

Background: I'm trying to make a system that tracks a number of bubbles in a video I'm implementing the bubble detection in the single image case using the Circular Hough Transform. Due to occlusion,...
8
votes
2answers
1k views

Molecular dynamics simulation of water vapor?

I'm trying to do MD on water vapor. As I know there exists some water models for liquid water, such as SPC,SPC/E,TIP3P, but will they also apply to vapor state of water? And what's the difference of ...
9
votes
2answers
119 views

Estimate Norm of a black-box functional

Let $V$ be a finite-dimensional vector space with norm $\|\cdot\|$ and let $F : V \rightarrow \mathbb R$ be a bounded linear functional. It is only given as black-box. I would like to estimate the ...
4
votes
1answer
69 views

How to use a web-embedded model in a computational workflow?

There is a model embedded in a web browser (Caprio 1998) that I would like to use in an MCMC algorithm. What is the best way to do this? I could implement the model in my favorite language but I ...
7
votes
3answers
327 views

Given large $x \in \mathbb{R}$, How to determine if $2^x$ is an integer?

Given large $x \in \mathbb{R}$, I want to know whether or not $2^x$ is an integer. Is there any fast way to answer the question for $x>2^{500}$? I have also asked a slightly different form of this ...
4
votes
1answer
129 views

Constructing the origin position by transforming distance information

Suppose a set of $n$ points, $n\in M$, is given in some $d-$dimensional space, $X\in\mathbb{R}^{n\times d}$. Among these $n$ points, some $k\in K$ are selected, so $k<n$, and the distances from ...
6
votes
2answers
386 views

Tools for computing an electric field based on location of charges?

I have the positions of a large number of charges (the strengths are known, but are also variables). Are there any tools that will allow me to visualize the electric field induced by these charges (or ...
2
votes
2answers
2k views

Depth of a Binary Search Tree

I wrote a function to search a Binary Search Tree, but I have logic problems: When I insert some values, and I have a tree of 2 levels, and the final level (2 in this case) is not full (full is that ...
4
votes
1answer
172 views

Estimating time for running serial/parallel codes

Assume I am running an iterative method, I have a rough estimate of how many iterations it will need, How do best estimate the time it will run for in serial? For instance, If I have Conjugate ...
8
votes
4answers
4k views

Are DAXPY, DCOPY, DSCAL overkills?

I have implemented CG in FORTRAN by linking it to Intel MKL. When there are statements like: (Refer Wikipedia) p=r; x=x+alpha*p r=r-alpha*Ap; or similar ...
11
votes
4answers
4k views

What are the best Python packages/interfaces to sparse direct solvers?

Please list the Python package (petsc4py, etc...) and the sparse direct solvers it supports. One (community-wiki) answer per package, please.
4
votes
3answers
501 views

Quality Measures for Various Pseudo-Random Number Generators

According to this paper, Ideally, a pseudorandom number generator would produce a stream of numbers that: are uniformly distributed, are uncorrelated, never repeats itself, ...
9
votes
2answers
418 views

Is there a generalization of the Sylvester Inertia Law for the symmetric generalized eigenvalue problem?

I know that in order to solve symmetric eigenvalue problem $Ax = \lambda x$, we can use the Sylvester Inertia Law, that is the number of eigenvalues of $A$ less than $a$ equals the number of negative ...
7
votes
0answers
140 views

Potential Reduction and Primal Path following methods

In both the potential reduction and primal path following interior point methods for linear programming, a barrier function is constructed which contains the terms $-\sum \log x_j$ where $x_j$ are the ...
1
vote
1answer
209 views

Error message when trying to get PETSc to draw to an X terminal by passing -mat_view_draw

I've made a matrix, and now I want to draw it on the screen to make a basic check of correctness. The documentation for MatAssemblyEnd() states that I can pass an ...

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