Time has come for me to expand my horizons and skills. As I drift farther and farther away from my origins as an organic chemist and more and more towards inorganic materials science and non-discrete, extended systems, localised orbital DFT (i.e. 'standard' DFT) is not always looking as an appropriate method.
NWChem
Time thus to start using periodic systems and planewave basis sets. I've started working with
nwpw and
pspw in
nwchem, and since I've used nwchem since ca 2002, in terms of setting up jobs and getting results it's been fairly straightforward. Understanding what all the options do and what's appropriate is another issue, but that's something I can work out empirically by comparing with benchmark systems (beginning to discover the importance of simulation cell now...)
Either way, nwchem does not yet afford a way of computing raman spectra for pspw jobs, which is one of the properties I'm interested in.
Quantum Espresso, on the other hand, does, and is geared towards materials science in a way that nwchem isn't. Although quantum-espresso is included in the debian repos, I prefer to compile my own version. So, here I am.
I did this on one of my AMD nodes, but will follow up later with a post using intel MKL on my intel nodes. I only used the debian math libs, and not the AMD ACML (now replaced with ACL?), which I probably should've. Maybe I'll do an updated post on that later.
Note: I specify libblas.a instead of -lblas in the configure step since I have a custom openblas package installed as well, but which didn't work during compilation of QE.
Quantum Espresso (on an 8 core AMD processor)
'make' for gwl failed, and I didn't want to figure out why, so I skipped it. You can try doing make all instead of doing make for individual parts as I do below (type make to see what your options are).
sudo mkdir /opt/QE
sudo chown $USER /opt/QE
mkdir ~/tmp/QE -p
mkdir $HOME/scratch/QE -p
cd ~/tmp/QE
wget https://gitlab.com/QEF/q-e/-/archive/qe-6.2.1/q-e-qe-6.2.1.tar.gz
tar xvf q-e-qe-6.2.1.tar.gz
cd q-e-qe-6.2.1/
edit environment_variables
20 PREFIX=`/opt/QE`
21 BIN_DIR=$PREFIX/bin
22 PSEUDO_DIR=$PREFIX/pseudo
23 # Beware: everything in $TMP_DIR will be destroyed !
24 TMP_DIR=$HOME/scratch/QE
sudo apt-get install libblas-dev libfftw3-dev libopenmpi-dev
./configure --prefix=/opt/QE/bin --exec-prefix=/opt/QE/bin/ FC=mpif90 BLAS_LIBS="/usr/lib/libblas/libblas.a" LIBS="-lmpi -lopen-rte -lopen-pal -ldl -lmpi_f77 -lpthread" CPPFLAGS="-I/usr/lib/openmpi/include"
sudo apt-get install libblas-dev libfftw3-dev libopenmpi-dev
--------------------------------------------------------------------
ESPRESSO can take advantage of several optimized numerical libraries
(essl, fftw, mkl...). This configure script attempts to find them,
but may fail if they have been installed in non-standard locations.
If a required library is not found, the local copy will be compiled.
The following libraries have been found:
BLAS_LIBS="/usr/lib/libblas/libblas.a"
LAPACK_LIBS=-L/opt/ATLAS/lib -llapack -lblas
FFT_LIBS= -lfftw3
Please check if this is what you expect.
If any libraries are missing, you may specify a list of directories
to search and retry, as follows:
./configure LIBDIRS="list of directories, separated by spaces"
Parallel environment detected successfully.\
Configured for compilation of parallel executables.
For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex).
--------------------------------------------------------------------
make -j8 pwall cp ld1 upf xspectra tddft
make couple epw gui gwl
echo 'export PATH=$PATH:/opt/QE/bin' >>~/.bashrc
echo 'export PSEUDO_DIR=/opt/QE/pseudo' >>~/.bashrc
cp * -R /opt/QE/
source ~/.bashrc
To benchmark:
make test-suite
