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Obtain CASTEP-4.4.tar.gz and CASTEP-4.4-bugfixes-XX-XXX-20XX.tar.gz from Michael, or ask me where they can be found. Unpack these where you want to install CASTEP, I would suggest /rscratch, there's no point filling up your /home directory with object files, (for fastest compiles, use on the /scratch of the machine you're compiling on.)
Copy the bugfixes to the source file,
Making in Serial for the PCs
Open up the Makefile and set
Then use the MJR hack
Save and exit. Now use gmake, (not make), to make the binary. Make is currently version 3.80 in TCM, which is incompatible with the CASTEP build system which requires Make 3.81.
...write a short novel or have a 3 course meal...
Now copy the resulting binary to somewhere sensible.
Making with MPI for the PCs
Clear up the mess from making the serial version,
Change the communications architecture to MPI, (leaving the other flags as hacked above),
Now compile telling gmake the correct mpi wrapper to use for ifort10
...write the next in the series of novels or peg a rug...
Copy the resulting binary to somewhere sensible.
Making with MPI for tcmc1
This build will use fftw3 as I've installed it on tcmc1. This version does not need the MJR hack, hence the Makefile flags should be,
When prompted, the directory for fftw3 is
And you can press enter for the mkl library directory, as it is in the default place,
...write the third in the trilogy, or learn to juggle...
Copy the resulting binary to somewhere sensible.
Making with MPI for Darwin
This build will use fftw3 and gotoBLAS as they're both available.
You may decide you want to use ifort version 10 (instead of the default version 9), in this case
You may also decide to add this to your ./bashrc for future use
This version does not need the MJR hack, hence the Makefile flags should be,
Darwin's default make version is 3.81, so we can just
When prompted, the directory for fftw3 is
When prompted, the directory for BLAS is
Remember to set,
in your CASTEP runscripts or .bashrc.
FFTW3
I'm lead to beleive that The Fastest Fourier Transfoms in the West 3 are better than the default ones. (As the name might suggest) If you have fftw3 libraries - which you'll have to make yourself in TCM- or link to mine. It's worth changing the makefile to,
and telling it where the libraries (libfftw3.a libfftw3.la) can be found when it asks. Note that it doens't like ~ (tildes) in the library path.
FFTW3 libraries are available on Dawrin and tcmc1.
gotoBLAS
gotoBLAS is also apparently a speed-up over the mkl. However, I haven't any experience of it at the moment in TCM. Remember to set the environment variable GOTO_NUM_THREADS=1 when running CASTEP in parallel.
Making make3.81
If you come accross a system without make 3.81, it's relativly easy to make yourself, see below.
The source can be downloaded from here. It should be unpacked somewhere sensible, such as /rscratch.
Then the make needs configuring
Finally, we need to make make. (If you don't have a previous version of make, you can use ./build.sh.) On Darwin you should be fine to type,
this should be compiled quite quickly. You now must put the new make into a directory on your path, such as ~/bin. However, it's probably best to give it a different name