feram-0.26.00

Dear current and future feram users,

I released feram-0.26.00.tar.xz from https://sourceforge.net/projects/loto/files/feram/feram-0.26.00/ . This is a stable release, I hope.

MD5 (feram-0.26.00.tar.xz) = 6c146e542cf260ac4fc605aee2c8567b

feram is a fast molecular dynamics (MD) simulator for bulk and thin-film ferroelectrics. Its homepage is http://loto.sourceforge.net/feram/ .

Enjoy,

Takeshi

Changes

In this feram-0.26.00, a bug in feram-0.24.02 of plot_dispersion is fixed.

From this feram-0.26.00, you can use .modulation input file. You can simulate (Ba,Sr)TiO3, now. See files in feram-0.26.00/src/34example-BST/. I will put our paper on arXiv as soon as possible.

From this feram-0.26.00, a .dipoRavg file will be written in the end.

Known bug

OpenMP-parallelization does not work efficiently over two or more NUMA chips of Intel Xeon CPUs which is released after 2011 (Sandy Bridge, Ivy Bridge, Haswell, Broadwell, ...). Execute feram within single chip by using numactl(8) command.

Intel Fortran (ifort) cannot make a fast executable, because there is no optimized fftw_plan_many_dft_r2c() nor ftw_plan_many_dft_c2r() in Intel Math Kernel Library (MKL), so far.

Hysteresis loop calculations of film goes wrong. A strange peak appears in the beginning. See src/23example-BaTiO3-new-param-hl-film-acoustic-mass/. Bulk calculations go very fine.

Version | acoustic_mass_amu | Good or N.G.
------- | ----------------- | ------------
0.20.00 | with              | strange peak
0.20.00 | without           | Good
0.21.04 | with              | strange peak
0.21.04 | without           | Good
0.22.00 | with              | strange peak
0.22.00 | without           | Good
0.22.01 | with              | strange peak
0.22.01 | without           | Good
0.22.02 | with              | strange peak
0.22.02 | without           | Good
0.22.03 | with              | paraelectric
0.22.03 | without           | paraelectric
0.22.04 | with              | paraelectric
0.22.04 | without           | paraelectric
0.22.05 | with              | strange peak
0.22.05 | without           | OK
0.22.06 | with              | strange peak
0.22.06 | without           | OK
0.23.0? | with              | strange peak
0.23.0? | without           | OK
0.24.0? | with              | strange peak
0.24.0? | without           | OK
0.26.00 | with              | strange peak
0.26.00 | without           | OK