ABINIT Discussion Forums

Hello In version 8.x, it was possible to let ABINIT build the required fallbacks. How can I achieve the same behavior in version 9.x? Adding "--with-fallbacks" and just writing "--with-libxc" (without specifying a LibXC directory) obviously doesn't work, since configure complains at the end. +------...

Hello, We compiled Abinit 8.4.2 with icc/ifort 16.0.4 and corresponding MKL and Intel MPI with netcdf-fallback. Everything compiles fine. No errors at run time. But when running anaddb, we don't get any .nc files. "abinit -b" confirms it should be there: === Connectors / Fallbacks === Conn...

Hello, When specifying --enable-64bit-flags (configure) in ABINIT 8.2.2, we noticed that some (?) dependencies should be adapted. For BigDFT, the problem becomes visible when switching from Intel 2016 tot Intel 2017 compilers: E.g. ./fallbacks/sources/bigdft-1.7.1.23/flib/src/yaml_strings.f90 since ...

We had not noticed that the default was changed. Adding fftalg 112 gives the old (better) timings in 6.4.1. It seems that in our setup fftw3 is slower. Using fftprof, fftw3 shows to be faster for all kinds of fft, except "fourdp with cplex 1" (see output below). So one question left: do yo...

Since we did not use fftalg for this particular test, and as a consequence use the built-in fft routines, we did not expect to see any difference whether abinit is linked with(out) FFTW or MKL... It seems mysterious.

Regards
Stefan

Hello, I have installed 6.4.1 using icc 11.1.046, ifort 11.1.046, impi 3.2.1.009, imkl 10.2.1.017 (MKL + Scalapack) on Intel Harpertown architecture with following plugins: ETSFIO 1.0.2, libxc svn-r6071-fixed, Wannier90 1.1, BigDFT 1.2.0.2. I have made 3 configurations: - one without FFTW support - ...

Hello, I'm trying to install Abinit 6.4.1 together with ETSFIO 1.0.3. (Intel 11.1 compilers) It seems there's a problem. The referenced files no longer exist in ETSFIO 1.0.3, but did exist in previous versions. mpiifort -DHAVE_CONFIG_H -I. -I../.. -I../../src/incs -I../../src/incs -I/apps/ETSFIO/1.0...

Hello, These are the last lines of compilation: ifort -DHAVE_CONFIG_H -I. -I../.. -I../../src/incs -I../../src/incs -I/easy/libxc/1.0-alpha-fixed-ictce-3.2.1.015.u1/include -I/easy/libxc/1.0-alpha-fixed-ictce-3.2.1.015.u1/lib/finclude -free -module /easy/abinit-6.2.1/src/mods -O2 -g -extend-source -...

Hello, I try to install Abinit 6.2.1 using Intel 11.x compilers, and the plugins mentioned on the webpage. Compilation stops with m_libxc_functionals.F90 m_libxc_functionals.F90(48): error #6457: This derived type name has not been declared. [XC_F90_POINTER_T] m_libxc_functionals.F90(49): error #645...