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Quantum Espresso on Macs

Compiling Quantum Espresso (PWSCF)

Prerequisites

In order to compile ESPRESSO-4.2 with the GNU compilers, you must use at least v.4.5 (April 2010). There is apparently a compiler bug that prevents the code from functioning properly with earlier versions. I don't know if this restriction applies to any version earlier than ESPRESSO-4.2. Also, the QE user manual's installation instructions state that you must use INTEL compilers > v9.1. You will also need to have Apple's developer tools installed to get the standard GNU utilities, programs, and Apple system libraries needed to compile this code.

Presently, I do not know of any binaries that are avaliable for download. Your best bet is to check FINK or MACPORTS if you are not going to compile them yourself.

Configuring

sudo ./configure --disable-parallel --with-internal-FFTW --with-internal-blas --with-internal-lapack ARCH='mac686'

REMINDER: The ‘ARCH’ variable was manually set; at least on my system (OSX 10.6.3, 64-bit Darwin 10.3 kernel), Configure couldn't tell that my system was 'mac686'. Note that ‘mac686’ is for Macs running with 64-bit kernel extensions enabled. It will cause problems if you are using the 32-bit kernel of 10.6.X (default configuration). You’re best to ask someone else the details if you have no idea what I'm talking about.

DANGER:Configure will easily find the system numerical libraries ‘libLAPACK.dylib’ and ‘libBLAS.dylib’ which will not work! These system libraries were compiled by Apple and included in the Developer Tools and therefor do not support FORTRAN. I’ve seen them hiding in the ‘/Developer/lib’ directory, or something close. Unless you have special machine specific libraries loaded in a ‘/usr/local/lib’ directory or some such place --- just use the built-in libraries by adding the '--with-internal' switches to the configure script at invocation. For any additional libraries that you might want to use, give the path to QE using the command “LIBDIRS=‘-L/path/to/your/stuff/lib’”. This way, QE will search the given paths first and find your libraries.

PARALLELISM: I recommend disabling the compiling of the parallel version unless you have a quad-core processor. QE can’t use any less than 4 processors in parallel. Additionally, compiling in parallel will require that you install a local copy of OpenMPI. You can’t use Apple’s version as it has no FORTRAN support. If you want to compile OpenMPI yourself pick a place to put it (I put all of the stuff I compile in ‘/usr/local’ rather than ‘/usr/’, where Mac has the system libraries). and specifically give the library path to QE using the command “LIBDIRS=‘-L/usr/local/lib’. Plus, are you really going to be doing substantial calculations on your desktop?

VERIFYING INSTALL: You should verify that the intended libraries were used regardless of how you configure the QE program. After a successful compile, enter the /path_to_espresso/bin/ directory and run “otool -L pw.x”. This command will show you the libraries that are linked to ‘pw.x’. Be sure that you see the libraries that you intended to be used are in fact linked to the executable.

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version 5.4.1 macOS 10.13 required

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