ABINIT Discussion Forums

I hope the patch will be useful for people who do not wish to use macports and useful for the build system maintainers in the next versions of abinit.

There is a small bug in netcdf that makes it not compile on Mac OS X 10.9 using the Xcode compiler. It requires adding a single line of code to netcdf. I haven't seen any other post about this bug so I don't know if it's been addressed before. Since the abinit build system tries to build netcdf, I a...

I don't know if this is the same issue you were having, but if you were using the intel compiler, I found setting FC="mpiifort -fp-model strict" in abinit fixed my numeric instabilities when using >4 mpi processes. I described my struggles in this post: http://forum.abinit.org/viewtopic.ph...

Hi I only changed the flag in ABINIT. The mpi package I use is maintained by someone else. My new configure script looks like this: ../configure \ --prefix=$home/software/abinit/7.6/intel \ --enable-64bit-flags \ --enable-gw-dpc \ --with-linalg-flavor=mkl \ --with-fft-flavor=fftw3-mkl \ --with-trio-...

Changing the -fp-model to strict fixed it. Unfortunately, I knew this was a problem in the past and I forgot there was an easy fix. I assumed this issue had something to do with mpi.

I ran into a similar problem as this poster from a few years ago but for a response function calculation. http://forum.abinit.org/viewtopic.php?f=8&t=2023s when running MPI jobs on abinit-7.6.3 I have nstep set to 200, the code reaches istep = 50, then exits claiming 200 was not enough SCF cycle...

Sorry for the reply 6 months after the post. I haven't been using abinit for a while so I haven't been looking at the forums. I wrote a short paper on the local-field effects in half metals using GW. I simply deleted the off-diagonal terms (G != G') of the susceptibility file using a matlab program....

nevermind, I got it. integer math.

I'm trying to write a small routine to calculate some energy term and I was using hartre1.F90 (in 6.6.2) as a template. This part is giving me trouble: do ii=1,3 id(ii)=ngfft(ii)/2+2 do ing=1,ngfft(ii) ig=ing-(ing/id(ii))*ngfft(ii)-1 gq(ii,ing)=ig+qphon(ii) end do end do For my calculation, ngfft(:)...

Changing some of the pointer declarations to
real(dp),pointer :: elfr(:,:) => null(), grhor(:,:,:) => null(),lrhor(:,:) => null()
seems to fix the problem for me

I have the same problem with the intel compiler (I'm using abinit 6.6.2 with ifort 2011 and mkl 2011). It comes from statements like 95_drive/scfcv.F90:1787 if(associated(grhor))then deallocate(grhor) nullify(grhor) end if where grhor is a pointer. Apparently there is some controversy about the fort...

Hello, I may have a fairly unique situation: I have access to a set of 16 workstations (quad and dual core mixed, all running sci-linux and sharing a massive NFS), but our department firewall policies make it so running MPI won't work. For doing big screening calculations, I am forced to manually sp...

Hello, try with FC_LDFLAGS_EXTRA="-Wl,-search_paths_first" in the configure command jmb jmb, Thanks for the suggestion. Unfortunately, I get the same error. However, it did inspire me to read the manual page for ld. I decided to try relinking lib45_psp_parser.a like so: ld -d -r -o lib45_...

I am having issues compiling any of the abinit 6.0.x packages using ifort 11.1.088 on Mac OS X 10.6.4. The problem is that I receive undefined symbol errors while linking abinit, but the symbols appear to exist in the linking command. Here is an overview of what I found: (1) I created a very minimal...