parallel problem for AFM calculations

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Joined: Mon Nov 14, 2016 4:28 am

parallel problem for AFM calculations

Post by jed » Mon Nov 14, 2016 4:37 am

Hi all,
I have "successfully" installed Abinit-8.0.8 (no error report after installed) with the configuration:
"./configure FC=/opt/intel/compilers_and_libraries_2017.0.098/linux/mpi/intel64/bin/mpiifort F77=/opt/intel/compilers_and_libraries_2017.0.098/linux/mpi/intel64/bin/mpif77 CC=/opt/intel/compilers_and_libraries_2017.0.098/linux/mpi/intel64/bin/mpiicc CXX=/opt/intel/compilers_and_libraries_2017.0.098/linux/mpi/intel64/bin/mpicxx FCFLAGS=-O2 -ip -xavx -Nmkl -Nmpi LDFLAGS=-O -ip -Nmkl -Nmpi -openmp CFLAGS=-O1 -ip -xavx CXXFLAGS=-O1 -ip -xavx --enable-mpi --enable-openmp --enable-atmopaw --with-dft-flavor=atompaw+libxc+wannier90 --with-fft-flavor=fftw3 --with-fft-lib=-L/opt/intel/compilers_and_libraries_2017.0.098/linux/mkl/lib/intel64 -Wl, --start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group -lpthread --with-linalg-flavor=mkl --with-linalg-libs=-L/opt/intel/compilers_and_libraries_2017.0.098/linux/mkl/intel64 -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group -lpthread --enable-gw-dpc AR=xiar"

When I test the code with the test-examples they provided, most can be finished completely. However, interestingly, when I test anti-ferromagnetic calculations with mpi parallel, it stopped without error but the output shows that no calculation has been carrier out, while without parallel, it can be finished well. It seems that parallel doesn't work for AFM calculations. Is it a bug for this version of abinit? Or anything others wrong?

Thank you.


Posts: 370
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: parallel problem for AFM calculations

Post by ebousquet » Wed Nov 16, 2016 12:02 pm

Dear Jed,
It is difficult to reply to you since it might be architecture/compiler dependent. On which machine/architecture are you compiling it?
I also advise you to use a file (you can see examples in abinit-8.0.8/doc/build/config-examples) and run as follows:

Code: Select all

../configure --with-config-file='./'

This will help to have a clear view on your flags, etc instead to have everything on one line.
On my side, v8.0.8 and AFM runs in parallel without problem on several machines and compilers.
Best wishes,

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