Compiling Quantum ESPRESSO for parallel execution on Mac OS X

in this tutorial I explain how to compile the latest version of Quantum ESPRESSO 6.4.1 on a Macbook or iMac running Mac OS X Mojave.
Firstly you need Gfortran or any other Fortran compiler to compile QE.
Then you need Open MPI to compile QE for parallel execution.
We can install both gfortran and open-mpi using Homebrew (brew.sh).
First check if Homebrew is installed using the command in the terminal:
brew --version
If it doesn't return anything then install Homebrew by typing the following command in the terminal:
/usr/bin/ruby -e "$(curl -fsSL raw.githubuser...)"
Once homebrew is installed, you can install fortran using the command:
brew install gcc
and install open-mpi using the command:
brew install open-mpi
After, that download the latest Quantum ESPRESSO release package from the following link: github.com/QEF...
Extract the contents and in your terminal go to the directory where the extracted contents of QE are.
Once there, give the command :
./configure
This should run smoothly and at the end say that the parallel environment was detected successfully.
Now you can compile various packages of QE using the commands"
make pw, make pp, etc.
Or compile everything at once using:
make all
This would take a lot of time.
Once compiled you can run a sample scf calculation by downloading the sample scf.in input file and pseudo potentials from here:
To run the calculation, go to the directory where you have the scf input file and pseudo potentials in the terminal.
Once there, give the command:
mpirun -np 4 /address/on/your/machine/of/pw.x - inp scf.in
Hope you find it useful!
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[@PhysWhiz]

Check out the description for written instructions to easily copy paste commands or links.

[@hgarland6699]

I use an M1 Macbook Air (macOS Sonoma version 14.0) and this does work for me. Many are running into the following error when executing "make all" (or make pw, etc.): Error: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) make[1]: * [mp.o] Error 1 make: * [libutil] Error 1" (Or something along those lines involving keywords "make" and "Error 1") I also ran into this error as well, and here is how I fixed it: 1. Go into qe folder (in my case, qe-7.2) 2. Scroll until you find "make.inc" 3. Open make.inc in TextEditor 4. Scroll until you see the line "CPP = cpp" 5. Directly replace "cpp" with "gcc -E" (it will look like: CPP = gcc -E) - Note: make sure there is a space between gcc and -E, just like how I typed above! 6. Save the file. 7. Execute "make all" again.

[@by7on756]

Dude you're a lifesaver

[@eric_welch]

the open-mpi requirement is not explicit on the QE website!!!!!! thank you so much for this video ...i am trying to convert from vasp since it is very expensive and my postdoc is almost over and there is no guarantee that vasp will be available at my next job

[@eric_welch]

after running ./configure, i obtained all of the same output as you and no issues finding the mpi and gfortran compilers ...but then, when i run make pw, i get warning messages and the compilation ends with clang:error: no input files, make[1]: error 1, make: error 1 .....do you know what might cause this?? there are a large amount of warnings before this error messages that say "type mismatch between actual argument at (1) and actual argument at (2)" or "rank mismatch"

[@PhysWhiz]

It seems like it is using clang instead of gcc. www.mail-archive.com/[e-mail]/msg38781.html

[@eric_welch]

@@PhysWhiz that was it!!!!!! thank you so much you are great

[@angellat6387]

Hey could you literally write what you wrote because after this same error I wrote CPP = gcc -E but still doesn't work, please

[@utkarshnamdeo8829]

can you tell what exactly to do, i am getting the same error and can't figure out what to do

[@angellat6387]

@@utkarshnamdeo8829 it took me a couple minutes after I posted my question but here it is. In my case I have qe-6.7 so in this folder I opened the file make.inc literally then change CPP = gcc -E And that's it! Hope it works for you!

[@victoriam9153]

incredibly helpful video!! thank you so much!

[@thomasferriday]

I have followed everything step-by-step up until approximately 9:34 in the video, however I do not get any executables in the "bin" file. Where have I gone wrong, or is there something different in the installation process now?

[@PhysWhiz]

Probably you got some errors after the 'make' command? Can you tell me what it says and how long did 'make pw' take.

[@thomasferriday]

@@PhysWhiz I had a number of warnings "Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8))", and some other similar, and the following error: clang: error: no input files make[1]: *** [laxlib.fh] Error 1 make: *** [libla] Error 1

[@thomasferriday]

@@PhysWhiz And the "make pw" took about a minute, 2 minutes tops.

[@PhysWhiz]

Yeah that's the reason. You have these errors which crash the installation.

[@thomasferriday]

@@PhysWhiz I have tried to re-install a second time, with the same result. I have downloaded off GitHub "qe-6.7-ReleasePack.tgz", would it make any difference if I tried with the other source, or do you have any suggestions?

[@ndiayelamine2165]

how did you do whith command: make pw? i got an error please help, i got this: 1 warning generated. clang: error: no input files make[1]: *** [laxlib.fh] Error 1 make: *** [libla] Error 1

[@123kothaufen]

I get the exact same error and I did not find any workaround to fix it. If anyone could help, I would appreciate it a lot!

[@satyamchoudhuryres.scholar1116]

@@123kothaufen same here

[@machookbro2739]

Thank you.

[@helanisinghapurage1733]

@Phys Whiz Thanks to your video I installed QE. The question I have is how to make an input file to do the calculations?. Like you used for Benzene.

[@PhysWhiz]

BURAI is a very good GUI that can be used for this purpose. Check out my tutorials on that here kzbin.info/aero/PLUhYFZgYOn8fS5zeNNWF66YU1nZuGltjz

[@satyamchoudhuryres.scholar1116]

Thank you 🎉

[@octavia7980]

Everything worked up to the “make all” step. It says I have an invalid configuration and an unrecognized machine and a few errors about make.depend.

[@physicswithjoy]

hello sir, after expanding with archive utility the bin folder is missing. I have downloaded the latest file version 6.7 and after placing ./configure it is showing jo file to configure

[@elabboubimouna4332]

I tried to do it on M1 but once I tape-make pw it gives me this : Error: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) make[1]: *** [mp.o] Error 1 make: *** [libutil] Error 1 any solution?

[@PhysWhiz]

No idea about M1 unfortunately

[@preen9212]

Hello, i also have M1 , could you make it work?

[@abib1487]

I'm not able to compile.I'm getting error:no input files,[laxlib.fh] Error 1, [libla] Error 1. anyone??

[@user-oe6qr9hp7i]

me too... anyone???

[@destroyerlon]

same

[@MrRajveersingh2004]

Please help me to install quantum expresso on mac book Catalina I am getting this error MacBook-Pro qe-6.7 % ./configure checking build system type... x86_64-apple-darwin19.6.0 checking ARCH... mac686 checking setting AR... ... ar checking setting ARFLAGS... ... ruv checking for gfortran... gfortran checking whether the Fortran compiler works... no configure: error: in `/Users/rajveersingh/QE/qe-6.7': configure: error: Fortran compiler cannot create executables See `config.log' for more details

[@ganeshprasadjoshi3215]

Did you find any solution? I am getting that too.

[@zhihaoxu4080]

new vision of qe-gipaw-6.5 can not open ./ configure

[@bokolobs]

Hi! Thank you for this video. I was wondering if you could help me install Burai in Mac. I'm having problems with the Java JDK and JFX. I'm getting this error when I installed Java: Last login: Sun Nov 3 20:00:06 on ttys004 Arthurs-MacBook-Pro:~ arthur$ /Users/arthur/Downloads/BURAI1.3.2_MacOSX/BURAI1.3.2.app/Contents/MacOS/launcher ; exit; /usr/bin/java Error: Could not find or load main class burai.app.QEFXMain Caused by: java.lang.NoClassDefFoundError: javafx/application/Application logout Saving session... ...copying shared history... ...saving history...truncating history files... ...completed. [Process completed] Thanks in advance!

[@jiaqihe2334]

Nice video, I have compiled QE successfully.Thanks a lot. However, I cannot run Burai 1.3.2. It just crashes. Do you know how to fix this problem? Or any alternatives?

[@PhysWhiz]

Although BURAI runs fine on Windows, I managed to run BURAI on Mac OS X using a trick which let's me use BURAI without a few features. If you're also using Mac, then maybe I will go home and check what I did to make it work and let you know. Also, I couldn't manage to run BURAI on Linux.

[@jiaqihe2334]

@@PhysWhiz Thanks. I am a Mac user and suffering this problem for a while. It is glad to know that there is a way to run it on Mac.

[@PhysWhiz]

@@jiaqihe2334 I'll let you know in a few hours.

[@PhysWhiz]

@@jiaqihe2334 Hi, Do the following to run BURAI on Mac OSX: 1. The package that you download from BURAI's website, when you open it, it contains three files right?.. The application, license and release notes. 2. Now when I double click on the BURAI application it opens and closes, so I assume you are also facing the same issue. 3. So what you can do to run it is, you should right click the application and choose 'Show package contents'. 4. This will show you the inside of BURAI. 5. Go to the MAC folder and there will be a bureau.jar file inside. If you have Java on your Mac then you can double click on it, and it will run BURAI. However, note: I wasn't able to get it working fully, as it could never find the pseudo potentials it came with, therefore, whenever you create the input file, you will have to supply the pseudo potentials name manually and also you can't run calculations with BURAI, or at least I couldn't do it. So it can only be used to just create an input file and then run it manually and analyse the results manually.

[@jiaqihe2334]

@@PhysWhiz That is exactly my situation. I have also tried this solution before. Thanks for your patience and kindness. Hope there will be any other way in future.

[@chetnatiwari5482]

Please show how to install QE in windows with all settings

[@PhysWhiz]

Did the following tutorial not work for you? kzbin.info/www/bejne/j5uZgqJ4mtKsmac

[@Ratmata]

Can mac help in running complex systems in quantum espresso? How many atom systems can be done using a mac? Apple has release a recent very powerful mac. Does that help in running bigger systems? I want to buy a big machine if apple mac helps in running upto 100 atoms.

[@PhysWhiz]

Hi, it all depends upon a variety of factors. First and foremost the Ram and CPU are the most important. Also, the number of cores doesn't matter much if there isn't enough ram because if the software needs 6 GB per core then one can only use 4 cores if the ram is 24 GB. Secondly, the number of atoms is not so easy to answer. For general PBE DFT one requires less resources compared to Hybrid DFT. So the number of atoms will differ again. Also, the number of atoms you can simulate would depend on the basis used by the software. If you're using a software with Gaussian basis then molecular calculation of a 100 atom molecule will require less resources than the same calculation using QE with plane waves because you will need a very large sipercell with lots of vacuum. Therefore ram requirements will be high. If you have a particular kimd of calculations in mind, maybe you can post some sample representative input files and I can try to run and benchmark the times. I have a 16 GB quad core mac. The number of atoms will also depend upon the number of electrons. If you want to simulate heavier atoms you need more resources. Macs are of course powerful but it depends what are its configurations and what kind of systems using what kind of theory do you want to study.

[@chetnatiwari5482]

Can you start videos for Lammps

[@PhysWhiz]

Sorry, I have no experience with LAMMPS

[@AnNPC.0]

do you know if QE works with m1 Mac?

[@PhysWhiz]

I'm not sure. Gfortran does have an M1 version. But I am not sure about MPI and other stuff. Even if it worked it would probably run through Rosetta, and may not be as fast as x86 Architecture. I was facing a similar dilemma recently and settled upon a Dell XPS eventually. QE runs quite fast on it. I benefit from 8 superfast 11th gen i7 cores. Furthermore, since RAM is essential for large simulations, I got the 32 GB model, which I don't think M1 offers. Maybe M1 Max does.

[@alvaroalexiscorenocortes805]

hello! could you install it? im running with some troubles myself

[@webtoon_guy]

video mat dekho bas description padhlo