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ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials. Starting from the quantum equations of density functional theory, you can build up to advanced applications with perturbation theories based on DFT, and many-body Green's functions (GW and DMFT). ABINIT can calculate molecules, nanostructures and …
https://docs.abinit.org/README_gpu/
===== GPU support in Abinit ===== IMPORTANT: GPU support is currently highly EXPERIMENTAL and should be used by experienced developers only. If you encounter any problem, please report it to Yann Pouillon before doing anything else.
https://forum.abinit.org/viewtopic.php?t=2968
Jun 06, 2015 · Hi, This is a very common problem that many people face. Could you try to use an other linear algebra library ? use the with_linalg_flavor="" to specifies one, and with_linalg_incs + with_linalg_libs variables for more specifications (see config example files in abinit tarball)
https://docs.abinit.org/variables/dev/
In a nutshell, use the default value and make sure that your MPI library supports MPI-IO before embarking yourself in large parallel runs (HAVE_MPI_IO should be set to 1 in ~abinit/config.h). Many MPI libraries, nowadays, support the MPI-2 standard so it’s very likely that your MPI supports parallel IO.
https://wiki.cse.ucdavis.edu/support/hpc/software/abinit
ABINIT is an open-source package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a …
https://docs.pace.gatech.edu/software/abinit/
module load abinit/8.4.2 loads the 8.4.2 version of Abinit. To see what Abinit versions are available, run module avail abinit, and load the one you want. The other module are dependencies that must be loaded before Abinit is loaded. abinit < tbase1_x.files makes files according to what is
https://wiki.abinit.org/doku.php?id=build:linear_algebra
It logically corresponds to the most complex core block of the build system. On one side, there are vendors, who develop specific components for specific architectures.On another side, there are architectures, which include various kinds of optimizations and offer various degrees of parallelism.And on a third side, there are components, defined by the kind of mathematical …
https://www.abinit.org/package/7.6.4
(e.g. removal of the ACFD capabilities of ABINIT, removal of LWF) also to favour new developments over outdated or badly implemented features. The header of the WFK files might also be changed, breaking further backward compatibility. Also, the availability of NetCDF and MPI-IO (in case of parallelism) might become mandatory.
https://wiki.abinit.org/doku.php?id=build:minreq
Abinit does not provide support for multithreading but can benefit from multithreaded versions of its external dependencies, as long as the multithreaded operatons are entirely performed externally. Please note that Abinit is not developed with thread-safety in mind and use multithreading with a lot of care.
https://software.intel.com/en-us/forums/intel-clusters-and-hpc-technology/topic/329053
Oct 16, 2012 · Dear all, I am compiling different codes (details at the end) using the Intel Cluster Studio 2013 for Linux (C and Fortran compilers, MKL BLACS and MKL FFT3W) + Intel MPI 4.0.3.008. The programs run without problems when using one computing node, but they crash when I try to use more than one computing node. I have gathered all the possible information …Author: Ivasan
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