hello
I have a 2-processor computer, I need to use the parallel version of abinit because I'm working whit solids with a very big unit cell,
then I would like to know how to compile abinit 6.4 wiht MPI, for performing parallel calculations
thanks
compiling abinit parallel
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Please have a look at ~abinit/doc/config/build-config.ac in the source package for detailed and up-to-date information about the configuration of Abinit 8 builds.
For a video explanation on how to build Abinit 7.x for Linux, please go to: http://www.youtube.com/watch?v=DppLQ-KQA68.
IMPORTANT: when an answer solves your problem, please check the little green V-like button on its upper-right corner to accept it.
Re: compiling abinit parallel
Hi Raff,
To compile in parallel you need to make sure you have MPI libraries and a fortran compiler installed. You can check by typing:
"which mpif90" (without the quotes) and hitting enter.
If it displays a path you're in business, now you can extract the abinit source code and run:
"./configure --enable-mpi"
double check the output to make sure MPI support is enabled and everything is OK.
now type "make mj2" sit back and go get a coffee and you should have mpi-enabled abinit.
to install type "sudo make install" (you'll need sudo / root access to do this)
To compile in parallel you need to make sure you have MPI libraries and a fortran compiler installed. You can check by typing:
"which mpif90" (without the quotes) and hitting enter.
If it displays a path you're in business, now you can extract the abinit source code and run:
"./configure --enable-mpi"
double check the output to make sure MPI support is enabled and everything is OK.
now type "make mj2" sit back and go get a coffee and you should have mpi-enabled abinit.
to install type "sudo make install" (you'll need sudo / root access to do this)
Re: compiling abinit parallel
Hi
Just a comment, but I'm note sure that a 2-cpu computer will be powerful enough to run calculations on a "very big unit cell". You might have problems with memory load on each one of the cpu.
Just a comment, but I'm note sure that a 2-cpu computer will be powerful enough to run calculations on a "very big unit cell". You might have problems with memory load on each one of the cpu.
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Boris Dorado
Atomic Energy Commission
France
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Boris Dorado
Atomic Energy Commission
France
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Re: compiling abinit parallel
thanks!!!
for run an Abinit calculation, I use
mpirun -np 2 -machinefile xxxx abinit <name.files> &log
but I don't understand what I have to put for the option machinefile
thanks again
for run an Abinit calculation, I use
mpirun -np 2 -machinefile xxxx abinit <name.files> &log
but I don't understand what I have to put for the option machinefile
thanks again
Re: compiling abinit parallel
for run an Abinit calculation, I use
mpirun -np 2 -machinefile xxxx abinit <name.files> &log
but I don't understand what I have to put for the option machinefile
On my 8-core Mac Pro I simply use
mpirun -np 8 abinit < in.files >& in.log &
that is, without a machinefile xxxxx analog. You might try that.
Best wishes, DMW