Install Quantum ESPRESSO on MacOS M1

[nguyen-group]

Install GCC, OpenMPI, wget, ScaLapack via brew:

$ brew install gcc open-mpi cmake wget scalapack

Download Quantum ESPRESSO via wget:

$ wget https://gitlab.com/QEF/q-e/-/archive/qe-7.2/q-e-qe-7.2.tar.gz

Un-tar the source files:

$ tar -zxvf q-e-qe-7.2.tar.gz

Go to the QE directory and configure:

$ cd q-e-qe-7.2
$ ./configure

Modify make.inc in the q-e-qe-7.2 directory for macos m1:

You might need to run ./configure in the q-e-qe-7.2 directory first; then it will create the file make.inc in the same directory.

Change "CPP = cpp" in line 107 of make.inc to "CPP = gcc -E"

Note: If we do not change make.inc, we might get the error:

1 warning generated.
clang: error: no input files
make[1]: *** [laxlib.fh] Error 1
make: *** [libla] Error 1

Compile everything:

$ make all

Setting Bash variables

export OMP_NUM_THREADS=1
export PATH=$HOME/q-e-qe-7.2/bin:$PATH

Change $HOME to your path, OMP_NUM_THREADS to set the number of threads to use for parallel.

Note that the speed for running is quite slow in MacOS M1 compared with Ubuntu (with the same number of CPUs).

[Hary-Lee]

Hi can you explain this step more specifically!
Change "CPP = cpp" in line 107 of make.inc to "CPP = gcc -E"
Since I typed this command to Terminal, it show this error: zsh: command not found: Change.
Thank you!

[nguyen-group]

Dear Hary-Lee,

It is not the command line, but you need to find the file "make.inc" in the QE folder and modify it by changing "CPP = cpp" in line 107 of make.inc to "CPP = gcc -E".

Best,
Nguyen

[Hary-Lee]

Dear Mr. Hung,

First of all, thank you for your replying to my previous question. But I'm sorry that I still could't do it successfully. I'm trying to install QE to my Mac book air M2, macOS Sonoma 14.4.1. At first, I think it's quite similar with M1, so that I try to do all the steps of your instruction above. But even when I change "CPP = cpp" in line 107 of make.inc to "CPP = gcc -E", it still noticed the error.

Could you help me with this, please?!

Thanks & Best Regards.

[nguyen-group]

Hi,

I am sorry that I don't have a M2 for testing. Thus, I have no idea how to solve this error.
You might probably consider using MateriApps to install QE on Mac M2.
The information can be found here:
https://ma.issp.u-tokyo.ac.jp/en/app-post/5274

Best,
Nguyen