I am new to ABINIT but I was able to build abinit-7.0.5 on my mac OS X 10.8.3 by following a post (viewtopic.php?f=2&t=2002) on this forum, it was really helpful. I have couple of questions:
1. While testing by 'make tests_acc4' I got 2 errors (the diff.t?? attached):
a) 'Case_gw2_2 failed (too many erroneous lines : 18 , accepted 16 )'
diff.tgw2_2.log- diff.tgw2_2
- (18.14 KiB) Downloaded 386 times
b) 'Case_88 failed (too many erroneous lines : 23 , accepted 22 )'
- diff.t88.log
- diff.t88
- (13.61 KiB) Downloaded 383 times
Any insight why these errors, how to resolve those or are they serious to affect calculation, if so which scenario they may arise?
2. This is regarding building with fftw3 library with openmpi. As I understand up to version 7.0.5 this was not possible because fortran was disabled for FFTW3 with openmpi. But I was checking the release_notes (http://www.abinit.org/downloads/source- ... notes.html) of the current most version (7.2) and it says:
* Now FFTW3 wrappers can be used with MPI (and MPI+opemMP)
Introduction of fftalg 314
LOBPCG algorithm can now use fftalg=31X (e.g. 312 or 314) (FFTW3+MPI)
in addition to fftalg=40X
By F. Dahm and M. Torrent
So my second question is whether that solves the problem mentioned above for previous version (7.0.5) and if so, how do I first compile FFTW3 with openmpi support (right now I built FFTW3 from source, mac-port version did not work) and next what will the abinit configure script look like with FFTW3 with openmpi. My current script is given below,
Code: Select all
./configure --prefix=/opt/UserPkg/Abinit/7.0.5 --enable-mpi --enable-64bit-flags --with-mpi-prefix=/opt/UserLib/openmpi-1.6.4 --with-linalg-flavor="atlas" --with-linalg-libs="-L/opt/local/lib -llapack -lcblas -lf77blas -latlas" --enable-gui --enable-optim="yes" CFLAGS_OPTIM="-O2" FCFLAGS_OPTIM="-O2" --with-fft-flavor="fftw3" --with-fft-libs="-L/opt/UserLib/fftw-3.3.3/lib -lfftw3" --with-fft-incs="-I/opt/UserLib/fftw-3.3.3/include"
Thanks,
Sourabh