Dear friends,
I came across a problem while trying to use multiple processors to run a job. I did read the instructions and I did download the open-mpi package from Homebrew. It was successful. And I also set the QE path for "mpirun" to the directory qe_openmpi-gcc6 (It seems the open-mpi package I downloaded uses gcc7 but I don't think that should be a problem). But when I run the job, I got the same error message as long as I set the #Processes(MPI) to a number biger than 1. While I have no problem setting the #Threads(OpenMP) to 2 (probably because I am using Intel core). The error message is given as below:
ERROR in running the project: ~/BURAI/test
COMMAND: mpirun -np 8 ~/BURi1.3.1.APP/Contents/exec.MAC/qe_serial-gcc6/pw.x-in
espresso.in
Since I think I have already installed the openmpi package, I have no idea what the problem might be. Does anyone have any clues to help me resolve the problem? I am doing a large system with 40 atoms in a unit cell and using 1 process is really too slow.
I am using MAC system macOS High Sierra 10.13.3 and I suppose I should have 8 processors with Intel Core i7.
And idea? Thank you so much!!
Rong
Hi ellyvinny,
if you want to use QE which is not included in BURAI, please set the path of QE:
https://youtu.be/NWrFNuzEEhI
sorry i am using linux
Hi,
I have quantum espresso running on my computer.I have installed BURAI but it gives me an error 'command:mpirun -n 4? how do i resolve this?
GIPAW is not included.
Thank you so much for the quick reply. Unfortunately, it still doesn't work. I have gcc7 installed. And when I typed the command, it checked and found no broken file. But then I got the same error when trying to install openmpi...
Anyway, I have another question about an additional package GIPAW of quantumespresso, is this package included in BURAI? I need it to do some calculation about NMR parameters but came across some problems while trying to compile it. If that is already included in BURAI, that will be great! Please let me know.
Thank you!!
Before install OpenMPI by MacPort,
try the command: "sudo port install gcc6"
Hi Nishihara,
Thank you for your reply. The thing is although I installed MacPort successfully but I always fails when I tried to install openmpi by MacPort.
I copied the code on your instruction for installing open-mpi.
The error message I got is "Failed to build openmpi-gcc6:command execution failed". That's why I switched to Homebrew instead.
Any clues about how to fix it?
Thanks.
Please install OpenMPI by "MacPort".
You are not allowed to use Homebrew.