## HPC-centric Research Software Engineering role within RSE Sheffield

May 24th, 2017

A job opportunity within the RSE Sheffield group is available under the job title of “Research Software Engineer in High Performance Computing (HPC) enabled Multi-Scale Modelling”. This is a EU funded position with a focus on supporting the biomedical computing community within the INSIGNEO institute.

We are looking for people who can both write good code and be part of a thriving, supportive community. You’ll join a diverse team who collaborate with academics across the entire University of Sheffield, the wider national community of RSEs and multiple outreach organisations including Sheffield Code First:Girls, Sheffield R User’s group, the Software Sustainability Institute and our own Code Cafe.

We also collaborate closely with the University IT department, CiCS, on matters such as High Performance Computing and software applications support and the University Library on Research Data Management and Software and Data Carpentry. Outside of the University, we collaborate with commercial organisations such as NAG, Mathworks, NVIDIA and Microsoft along with open source communities such as OpenDreamKit and Mozilla Science Lab.

Research Software Engineering as a career pathway is relatively new in the UK and The University of Sheffield is at the forefront of this movement. Our group is academically-led, based in the department of Computer Science and is backed by 2 EPSRC Research Software Engineering Fellowships and funding drawn from multiple collaborators in all University faculties including the largest grant ever awarded to our faculty of arts and humanities.

All of this activity has one aim: To help better research through better software.

See the Sheffield RSE website or jobs.ac.uk for more details and perhaps consider coming to join us?

## Faster transpose matrix multiplication in R

May 23rd, 2017

I’m working on optimising some R code written by a researcher at University of Sheffield and its very much a war of attrition! There’s no easily optimisable hotspot and there’s no obvious way to leverage parallelism. Progress is being made by steadily identifying places here and there where we can do a little better. 10% here and 20% there can eventually add up to something worth shouting about.

One such micro-optimisation we discovered involved multiplying two matrices together where one of them needed to be transposed. Here’s a minimal example.

#Set random seed for reproducibility
set.seed(3)

# Generate two random n by n matrices
n = 10
a = matrix(runif(n*n,0,1),n,n)
b = matrix(runif(n*n,0,1),n,n)

# Multiply the matrix a by the transpose of b
c = a %*% t(b)


When the speed of linear algebra computations are an issue in R, it makes sense to use a version that is linked to a fast implementation of BLAS and LAPACK and we are already doing that on our HPC system.

Here, I am using version 3.3.3 of Microsoft R Open which links to Intel’s MKL (an implementation of BLAS and LAPACK) on a Windows laptop.

In R, there is another way to do the computation c = a %*% t(b)  — we can make use of the tcrossprod function (There is also a crossprod function for when you want to do t(a) %*% b)

 c_new = tcrossprod(a,b)

Let’s check for equality

c_new == c
[,1] [,2] [,3] [,4] [,5] [,6] [,7] [,8] [,9] [,10]
[1,] TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE
[2,] TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE
[3,] TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE
[4,] TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE
[5,] TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE
[6,] TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE
[7,] TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE
[8,] TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE
[9,] TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE
[10,] TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE TRUE


Sometimes, when comparing the two methods you may find that some of those entries are FALSE which may worry you!
If that happens, computing the difference between the two results should convince you that all is OK and that the differences are just because of numerical noise. This happens sometimes when dealing with floating point arithmetic (For example, see http://www.walkingrandomly.com/?p=5380).

Let’s time the two methods using the microbenchmark package.

install.packages('microbenchmark')
library(microbenchmark)


We time just the matrix multiplication part of the code above:

microbenchmark(
original = a %*% t(b),
tcrossprod = tcrossprod(a,b)
)

Unit: nanoseconds
expr min lq mean median uq max neval
original 2918 3283 3491.312 3283 3647 18599 1000
tcrossprod 365 730 756.278 730 730 10576 1000


We are only saving microseconds here but that’s more than a factor of 4 speed-up in this small matrix case. If that computation is being performed a lot in a tight loop (and for our real application, it was), it can add up to quite a difference.

As the matrices get bigger, the speed-benefit in percentage terms gets lower but tcrossprod always seems to be the faster method. For example, here are the results for 1000 x 1000 matrices

#Set random seed for reproducibility
set.seed(3)

# Generate two random n by n matrices
n = 1000
a = matrix(runif(n*n,0,1),n,n)
b = matrix(runif(n*n,0,1),n,n)

microbenchmark(
original = a %*% t(b),
tcrossprod = tcrossprod(a,b)
)

Unit: milliseconds
expr min lq mean median uq max neval
original 18.93015 26.65027 31.55521 29.17599 31.90593 71.95318 100
tcrossprod 13.27372 18.76386 24.12531 21.68015 23.71739 61.65373 100


The cost of not using an optimised version of BLAS and LAPACK

While writing this blog post, I accidentally used the CRAN version of R.  The recently released version 3.4. Unlike Microsoft R Open, this is not linked to the Intel MKL and so matrix multiplication is rather slower.

For our original 10 x 10 matrix example we have:

library(microbenchmark)
#Set random seed for reproducibility
set.seed(3)

# Generate two random n by n matrices
n = 10
a = matrix(runif(n*n,0,1),n,n)
b = matrix(runif(n*n,0,1),n,n)

microbenchmark(
original = a %*% t(b),
tcrossprod = tcrossprod(a,b)
)

Unit: microseconds
expr   min    lq    mean median     uq    max neval
original 3.647 3.648 4.22727  4.012 4.1945 22.611   100
tcrossprod 1.094 1.459 1.52494  1.459 1.4600  3.282   100


Everything is a little slower as you might expect and the conclusion of this article — tcrossprod(a,b) is faster than a %*% t(b) — seems to still be valid.

However, when we move to 1000 x 1000 matrices, this changes

library(microbenchmark)
#Set random seed for reproducibility
set.seed(3)

# Generate two random n by n matrices
n = 1000
a = matrix(runif(n*n,0,1),n,n)
b = matrix(runif(n*n,0,1),n,n)

microbenchmark(
original = a %*% t(b),
tcrossprod = tcrossprod(a,b)
)

Unit: milliseconds
expr      min       lq     mean   median       uq       max neval
original 546.6008 587.1680 634.7154 602.6745 658.2387  957.5995   100
tcrossprod 560.4784 614.9787 658.3069 634.7664 685.8005 1013.2289   100


As expected, both results are much slower than when using the Intel MKL-lined version of R (~600 milliseconds vs ~31 milliseconds) — nothing new there.  More disappointingly, however, is that now tcrossprod is slightly slower than explicitly taking the transpose.

As such, this particular micro-optimisation might not be as effective as we might like for all versions of R.

## How powerful are Microsoft Azure’s free Jupyter notebooks?

May 15th, 2017

For a while now, Microsoft have provided a free Jupyter Notebook service on Microsoft Azure. At the moment they provide compute kernels for Python, R and F# providing up to 4Gb of memory per session. Anyone with a Microsoft account can upload their own notebooks, share notebooks with others and start computing or doing data science for free.

They University of Cambridge uses them for teaching, and they’ve also been used by the LIGO people  (gravitational waves) for dissemination purposes.

This got me wondering. How much power does Microsoft provide for free within these notebooks?  Computing is pretty cheap these days what with the Raspberry Pi and so on but what do you get for nothing? The memory limit is 4GB but how about the computational power?

To find out, I created a simple benchmark notebook that finds out how quickly a computer multiplies matrices together of various sizes.

Matrix-Matrix multiplication is often used as a benchmark because it’s a common operation in many scientific domains and it has been optimised to within an inch of it’s life.  I have lost count of the number of times where my contribution to a researcher’s computational workflow has amounted to little more than ‘don’t multiply matrices together like that, do it like this…it’s much faster’

So how do Azure notebooks perform when doing this important operation? It turns out that they max out at 263 Gigaflops!

For context, here are some other results:

As you can see, we are getting quite a lot of compute power for nothing from Azure Notebooks. Of course, one of the limiting factors of the free notebook service is that we are limited to 4GB of RAM but that was more than I had on my own laptops until 2011 and I got along just fine.

Another fun fact is that according to https://www.top500.org/statistics/perfdevel/, 263 Gigaflops would have made it the fastest computer in the world until 1994. It would have stayed in the top 500 supercomputers of the world until June 2003 [1].