feram-0.24.00

Dear current and future feram users,

I released feram-0.24.00.tar.xz from https://sourceforge.net/projects/loto/files/feram/feram-0.24.00/ . This is a stable release, I hope.

MD5 (feram-0.24.00) = f86f0df68cc5164de31d920273d427d8

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

From this feram-0.24.00, the default value of padding_y became 1 instead of 3.

From this feram-0.24.00, the in-place FFT is introduced for two arrays dVdacK->dVdacR (src/dVdac.F, src/leapfrog.F and src/velocity_scaling.F) and inhoK->inhoR (src/dVddi_inho_coupling.F) with plans of plan_c2r_3_in and plan_c2r_6_in, respectively. See src/coord_module.F.

In the feram-0.23.02unstable, there were some changes in the source code for further speed up.

In the feram-0.23.01unstable, a bug in src/leapfrog.F is fixed and simulations of thermal conductivity can be done with .defects files.

From the feram-0.23.01unstable, make check and make distcheck execute five integration tests for feram with src/zzz*.feram_check. It is useful for developers. See src/Makefile.am and src/feram_common.F.

From the feram-0.23.00unstable, internal data structure is largely modified.

From the feram-0.23.00unstable, you can do make check on Windows.

From the feram-0.23.00unstable, some tools are renamed by adding feram_ in their heads.

A bug in src/27example-BaTiO3-new-param-E_wave/generator.sh is fixed. You can generate some input files automatically now.

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
0.24.00 | with              | strange peak
0.24.00 | without           | OK