I'm a physics PhD student solving lubrication equations (non-linear PDEs) related to the evaporation of binary droplets in a cylindrical pixel in order to simulate the shape evolution. So I split the system into N ODEs, each representing the height evolution (dh/dt) at point i, write as finite differences, and solve simultaneously using NDSolve. For single-liquid droplets this works perfectly, the droplet evaporates cleanly.
However for binary droplets I include N additional ODEs for the composition fraction evolution (dX/dt) at each point. This also adds a new term (marangoni stress) to the dh/dt equations. Immediately NDSolve says:
At t == 0.00029140763302667777`, step size is effectively zero;
singularity or stiff system suspected.
I plot the droplet height at this t-value and it shows a narrow spike at the origin (clearly exploding, hence the stiffness); plotting the composition shows a narrow plummet at the origin (also exploding, just negative. Also, the physics obviously shouldn't permit the composition fraction to be below 0).
Finally, both sets of equations have terms depending on dX/dr, the composition gradient. If this is set to zero and I also set the evaporation interaction to zero (meaning the two liquids evaporate at the same rate and there can be no X gradient) there should be no change in X anywhere and it should reduce to the single liquid case (dX/dt = 0 and dh/dt no longer depends on X). However, the procedure is introducing some small gradient in X nonetheless, which explodes and causes the same numerical instability.
My question is this: is there anything about NDSolve that might be causing this? I've been over the equations and discretisation a hundred times and am sure it's correct. I've also looked into the documentation of NDSolve, but didn't find anything that helps me. Could it be introducing a small numerical error in the composition gradient?
I can post an MRE code below, but it's pretty dense and obviously written in mathematica code (doesn't transfer to the real world well...) so I don't know how much it'd help. Anyway thank you for reading this!
Related
I am trying to implement a differential phase integration method described in this paper:
Thüring, Thomas, et al. "Non-linear regularized phase retrieval for unidirectional X-ray differential phase contrast radiography." Optics express 19.25 (2011): 25545-25558.
Basically, it's a way to integrate a differential image across the columns only, while imposing some constraints on continuity across the rows to prevent stripe noise.
From a mathematical point of view, I want to minimize the following equation:
where ||.|| is the L2 norm, Dx is the derivative along the columns, Dy is the derivative across the rows, A is the unknown integrated matrix, lambda is a user-defined parameter and phi is the differential profile I measured. Note that for the Dy operator the L1 norm can also be used.
I wrote down a code using fminunc as Matlab solver
pdiff=imresize(diff(padarray(p,[0,1],'replicate','post'),1,2),[128,128]);
noise = 0.02 * randn(size(pdiff));
pdiff_noise = pdiff + noise ;
% normal integration
integratedProfile=cumsum(pdiff_noise,2);
options=optimoptions(#fminunc,'Display','iter-detailed','UseParallel',true,'MaxIterations',35);
% regularized integration
startingPoint=zeros(size(pdiff_noise));
fun=#(x)costFunction(pdiff_noise,x);
integratedProfile_optmized=fminunc(fun,startingPoint,options);
function difference=costFunction(ep,op)
L=0.2;
dep_o=diff(padarray(op,[0,1],'replicate','post'),1,2);
dep_v=diff(padarray(op,[1,0],'replicate','post'),1,1);
difference=sum(sum((ep-dep_o).^2))+L*sum(sum(dep_v.^2));
end
It works using a 128x128 differential image.
The problem arises as soon as I try to work with a larger image. In particular, when I use a 256x256 matrix takes forever to make each iteration even using the parallel option and takes almost the entire RAM.
When I move to a matrix that is 512x512 I get this error
Requested 262144x262144 (512.0GB) array exceeds maximum
array size preference.
Error in fminusub (line 165)
H = eye(sizes.nVar);
Error in fminunc (line 446)
[x,FVAL,GRAD,HESSIAN,EXITFLAG,OUTPUT] =
fminusub(funfcn,x, ...
Error in Untitled (line 13)
integratedProfile_optmized=fminunc(fun,startingPoint,options);
Unfortunately, my final goal is to process approximately 3000 images of 500x500 size.
I think I have understood that the crash problem is related to the size of the matrix and to the fact that each pixel is a variable. Therefore, Matlab needs to calculate a huge hessian that doesn't fit into the memory.
However, I don't really know how to solve it while also speeding up the processing.
Do you have any suggestions on how to work with large images? Is there another solver that may work in a faster way? Any mathematical approach to making the problem easier?
Thanks!
So, I have a model of a tube with pressure loss, where the unknown is the mass flow rate. Normally, and on most models of this problem, the conservation equations are used to calculate the mass flow rate, but such models have lots of convergence issues (because of the blocked flow at the end of the tube which results in an infinite pressure derivative at the end). See figure below for a representation of the problem on the left and the right a graph showing the infinite pressure derivative.
Because of that I'm using a model which is more robust, though it outputs not the mass flow rate but the tube length, which is known. Therefore an iterative loop is needed to determine the mass flow rate. Ok then, I coded a function length that given the tube geometry, mass flow rate and boundary conditions it outputs the calculated tube length and made the equations like so:
parameter Real L;
Real m_flow;
...
equation
L = length(geometry, boundary, m_flow)
It simulates fine, but it takes ages... And it shouldn't because the mass flow rate is rather insensitive to the tube length, e.g. if L=3 I could say that m_flow has converged if the output of length is within L ± 0.1. On the other hand the default convergence tolerance of DASSL in Dymola is 0.0001, which is fine for all other variables, but a major setback to my model here...
That being said, I'd like to know if there's a (hacky) way of setting a specific tolerance L (from annotations or something). I was unable to find any solution online or in Dymola's user manual... So far I managed a workaround by making a second function which uses a Newton-Raphson method to determine the mass flow rate, something like:
function massflowrate
input geometry, boundary, m_flow_start, tolerance;
output m_flow;
protected
Real error, L, dL, dLdm_flow, Delta_m_flow;
algorithm
error = geometry.L;
m_flow = m_flow_start;
while error>tolerance loop
L = length(geometry, boundary, m_flow);
error = abs(boundary.L - L);
dL = length(geometry, boundary, m_flow*1.001);
dLdm_flow = dL/(0.001*m_flow);
Delta_m_flow = (geometry.L - L)/dLdm_flow;
m_flow = m_flow + Delta_m_flow;
end while;
end massflowrate;
And then I use it in the equations section:
parameter Real L;
Real m_flow;
...
equation
m_flow = massflowrate(geometry, boundary, delay(m_flow,10), tolerance)
Nevertheless, this solutions is not without it's problems, the real equations are very non-linear and depending on the boundary conditions the solver reaches a never-ending loop... =/
PS: I'm sorry for the long post and the lack of a MWE, the real equations are very long and with loads of thermodynamics which I believe not to be of any help, be that as it may, if necessary, I'm able to provide the real model.
Is the length-function smooth? To me that it being non-smooth seems like a likely cause for problems, and the suggestions by #Phil might also be good ideas.
However, it should also be possible to do what you want as follows:
Real m_flow(nominal=1e9);
Explanation: The equations are normally solved to a certain tolerance in unknowns - in this case m_flow.
The tolerance for each variable is a relative/absolute tolerance taking into the nominal value, and Dymola does not allow you to set different tolerances for different variables.
Thus the simple way to compute m_flow less accurately is by setting a high nominal value for it, since the error tolerance will be tol*(abs(m_flow)+abs(nominal(m_flow))) or something like that.
The downside is that it may be too inaccurate, e.g. causing additional events, or that the error is so random that the solver is still slowed down.
I would like to understand the general idea behind hybrid modelling (in particular state events) from a numerical point of view (although I am not a mathematician :)). Given the following Modelica model:
model BouncingBall
constant Real g=9.81
Real h(start=1);
Real v(start=0);
equation
der(h)=v;
der(v)=-g;
algorithm
when h < 0 then
reinit(v,-pre(v));
end when;
end BouncingBall;
I understand the concept of when and reinit.
The equation in the when statement are only active when the condition become true right?
Let's assume that the ball would hit the floor at exactly 2sec. Since I am using multi-step solver does that mean that the solver "goes beyond 2 seconds", recognizes that h<0 (lets assume at simulation time = 2.5sec , h = -0.7). What does this mean "The time for the event is searched using a crossing function? Is there a simple explanation(example)?
Is the solver now going back? Taking a smaller step-size?
What does the pre() operation mean in that context?
noEvent(): "Expressions are taken literally instead of generating crossing functions. Since there is no crossing function, there is no requirement tat the expression can be evaluated beyond the event limit": What does that mean? Given the same example with the bouncing ball: The solver detects at time 2.5 that h = 0.7. Whats the difference between with and without noEvent()?
Yes, the body of when is only executed at events.
Simple view: The solver takes steps, and then uses a continuous extension to generate a (smooth) interpolation formula for the previous step. That interpolation formula can be used to generate a plot, and also for finding the first point where h has crossed zero (likely 2.000000001). An event iteration is then done at that interpolated point - and afterwards the solver is restarted.
I wouldn't say that the solver goes back. It takes a partial step and then continues forward. Some solvers need to reduce the step-size a lot after the event - others don't.
pre(x) is set to the value of x before the event.
noEvent(h<0) basically means evaluate the expression as written without all the bells-and-whistles of crossing functions. You cannot use when noEvent(h<0) then
There are many additional point:
If you are familiar with Sturm-sequences or control theory you might realize that it is not necessary to interpolate a formula to determine if it crossed zero or not in an interval (and some tools use that). The fact that the function is not necessarily smooth makes it a bit more complicated, and also means that derivative-tests cannot be used.
How much the solver is reset depends on the kind of solver. One-step solvers (Runge-Kutta) can be restarted directly as if virtually nothing happened, whereas multi-step solvers (BDF/Adams - such as dassl/lsodar/cvode) need to start with lower order and smaller step-size.
Suppose we have the set of floating point number with "m" bit mantissa and "e" bits for exponent. Suppose more over we want to approximate a function "f".
From the theory we know that usually a "range reduced function" is used and then from such function we derive the global function value.
For example let x = (sx,ex,mx) (sign exp and mantissa) then...
log2(x) = ex + log2(1.mx) so basically the range reduced function is "log2(1.mx)".
I have implemented at present reciprocal, square root, log2 and exp2, recently i've started to work with the trigonometric functions. But i was wandering if given a global error bound (ulp error especially) it is possible to derive an error bound for the range reduced function, is there some study about this kind of problem? Speaking of the log2(x) (as example) i would lke to be able to say...
"ok i want log2(x) with k ulp error, to achieve this given our floating point system we need to approximate log2(1.mx) with p ulp error"
Remember that as i said we know we are working with floating point number, but the format is generic, so it could be the classic F32, but even for example e=10, m = 8 end so on.
I can't actually find any reference that shows such kind of study. Reference i have (i.e. muller book) doesn't treat the topic in this way so i was looking for some kind of paper or similar. Do you know any reference?
I'm also trying to derive such bound by myself but it is not easy...
There is a description of current practice, along with a proposed improvement and an error analysis, at https://hal.inria.fr/ensl-00086904/document. The description of current practice appears consistent with the overview at https://docs.oracle.com/cd/E37069_01/html/E39019/z4000ac119729.html, which is consistent with my memory of the most talked about problem being the mod pi range reduction of trigonometric functions.
I think IEEE floating point was a big step forwards just because it standardized things at a time when there were a variety of computer architectures, so lowering the risks of porting code between them, but the accuracy requirements implied by this may have been overkill: for many problems the constraint on the accuracy of the output is the accuracy of the input data, not the accuracy of the calculation of intermediate values.
I have implemented a MC-Simulation of the 2D Ising model in C99.
Compiling with gcc 4.8.2 on Scientific Linux 6.5.
When I scale up the grid the simulation time increases, as expected.
The implementation simply uses the Metropolis–Hastings algorithm.
I tried to find out a way to speed up the algorithm, but I haven't any good idea ?
Are there some tricks to do so ?
As jimifiki wrote, try to do a profiling session.
In order to improve on the algorithmic side only, you could try the following:
Lookup Table:
When calculating the energy difference for the Metropolis criteria you need to evaluate the exponential exp[-K / T * dE ] where K is your scaling constant (in units of Boltzmann's constant) and dE the energy-difference between the original state and the one after a spin-flip.
Calculating exponentials is expensive
So you simply build a table beforehand where to look up the possible values for the dE. There will be (four choose one plus four choose two plus four choose three plus four choose four) possible combinations for a nearest-neightbour interaction, exploit the problem's symmetry and you get five values fordE: 8, 4, 0, -4, -8. Instead of using the exp-function, use the precalculated table.
Parallelization:
As mentioned before, it is possible to parallelize the algorithm. To preserve the physical correctness, you have to use a so-called checkerboard concept. Consider the two-dimensional grid as a checkerboard and compute only the white cells parallel at once, then the black ones. That should be clear, considering the nearest-neightbour interaction which introduces dependencies of the values.
Use GPGPU:
You can also implement the simulation on a GPGPU, e.g. using CUDA, if you're already working on C99.
Some tips:
- Don't forget to align C99-structs properly.
- Use linear Arrays, not that nested ones. Aligned memory is normally faster to access, if done properly.
- Try to let the compiler do loop-unrolling, etc. (gcc special options, not default on O2)
Some more information:
If you look for an efficient method to calculate the critical point of the system, the method of choice would be finite-size scaling where you simulate at different system-sizes and different temperature, then calculate a value which is system-size independet at the critical point, therefore an intersection point of the corresponding curves (please see the theory to get a detailed explaination)
I hope I was helpful.
Cheers...
It's normal that your simulation times scale at least with the square of the size. Isn't it?
Here some subjestions:
If you are concerned with thermalization issues, try to use parallel tempering. It can be of help.
The Metropolis-Hastings algorithm can be made parallel. You could try to do it.
Check you are not pessimizing the code.
Are your spin arrays of ints? You could put many spins on the same int. It's a lot of work.
Moreover, remember what Donald taught us:
premature optimisation is the root of all evil
Before optimising you should first understand where your program is slow. This is called profiling.