ABINIT Discussion Forums

Hi guys... I have just configured and compiled abinit 7.6.4 with the following .ac config: enable_64bit_flags="yes" prefix="${HOME}/software/abinit" CPP="icc -E" enable_mpi="yes" enable_mpi_io="yes" with_mpi_prefix="/usr/local" enable_gpu=&...

Dear jbeuken, In fact, I have only 2 flavors: Open MPI + GNU and Open MPI + Intel... IMPI is just installed as an environment since I don have a license for Intel MPI compilers. With OpenMPI/GNU + MKL libs (incl FFTW3-MKL) abinit runs fine here. With OpenMP/GNU + ATLAS libs (incl FFTW3) abinit also ...

Here is the info as requested: ~ $ which mpif90 /usr/local/bin/mpif90 ~ $ mpif90 -show ifort -I/usr/local/include -I/usr/local/lib -L/usr/local/lib -lmpi_f90 -lmpi_f77 -lmpi -ldl -lm -Wl,--export-dynamic -lrt -lnsl -lutil ~ $ mpif90 --version ifort (IFORT) 14.0.1 20131008 Copyright (C) 1985-2013 Int...

Hi... thanks for your attention, jbeuken!! Unfortunately, the same errors... Just as you, I have Open MPI compiled with the intel compilers (with the last versions, by the way)...my environment variables are well defined, etc... I did the same as you said, except for the paths to fftw and mkl that i...

Dear Matteo... I did this with the new abinit: Could you try version 7.6.1? The bug is still there but maybe we can reduce the number of failures and I can try to fix the problems before the release of 7.6.2. It's very strange that I cannot reproduce your problem with ifort Could you start with the ...

I have tested the new abinit with the following config file: prefix=/opt/abinit/7.4.3/build_no1 enable_64bit_flags="yes" enable_gw_dpc="yes" enable_mpi="no" enable_smp="yes" CC="icc" CXX="icpc" FC="ifort" with_trio_flavor="ne...

However, one thing is clear: At least in my platform: 1. mixing GNU and Intel (iCompilers + ATLAS + fftw3, for instance) brings up the very same bug 2. working with pure Intel resources (iCompilers + MKL + fftw3-mkl) brings up the bug 3. working with pure GNU (gCompilers + ATLAS + fftw3) results in ...

OK, I'll try...

BTW, I did not know there was a 7.6.1 abinit... just cooked!!

Thank you very very much for your kind attention

Best regards!!

Thanks, did it again as you said but the same remains the same

same errors... just double-checking: I did what you said in the Bigdft drivexc.F90 file under src/56_xc of the build directory... more explicitly: these are the lines from 406 to 419... else if ((ixc >= 11 .and. ixc <= 15) .or. (ixc==23)) then if (order**2 <= 1) then call xcpbe(exc,npts,nspden,optpb...

The Intel debugger, for the same test file, gives out Reading symbols from /home/amaury/Downloads/abinit/Build.v1_intel14-nompi-mkl/src/98_main/abinit...done. (idb) run < t06.stdin Starting program: /home/amaury/Downloads/abinit/Build.v1_intel14-nompi-mkl/src/98_main/abinit [New Thread 18883 (LWP 18...

And backtracing the error for the BIGDFT t06 gives: #0 0x000000000181f75b in xcpbe (exci=..., npts=<error reading variable: Cannot access memory at address 0x40>, nspden=<error reading variable: Cannot access memory at address 0x40>, option=0, order=<error reading variable: Cannot access memory at a...

Hi, thanks again... Here are the stderr of every single "failed". The HTML auto-report was very helpful and informative also... but the stderrs registered, as you may see, a SIGSEGV segmentation fault for almost every error. I suspect that is an MKL issue... Need more info?? Hugs!! BIGDFT ...

Now all the Tests_Suite have finished... with 30 failed tests, most of them by the infamous 174 return code described before... Below is the txt with reports. I think I will not do a "make install" until a "convincent" build of abinit has been attained... and it looks too buggy t...

Thanks for yor reply Yann... Unfortunately, I deleted that config and tried to reconfigure and rebuild. I did it just last night... Now thigs worked with the following build.ac: prefix=/opt/abinit/7.4.3/build_no1 enable_64bit_flags="yes" enable_gw_dpc="yes" enable_mpi="no&qu...

Hi all... This issue has been addressed before but in other versions of Abinit. This thread is somehow related to mine here: http://forum.abinit.org/viewtopic.php?f=3&t=589 However, I think that in the new release the previous "recipe" does not go so well... I did a configure --with-co...