(Jul 10, 2017)
GENESIS 1.1.5 is released!
This version contains new features and some fixes as follows.
New features:
- (atdyn/spdyn) Fitting method (used in targeted MD, steered MD, string method etc.) renewal; [FITTING] section is introduced to extend the capability of structure fitting.
- (spdyn) improve GPU detection mechanism (automatically ignore GPUs with CC < 3.5)
Fixes:
- (atdyn/spdyn) Fix of R-path (string method)
- (atdyn/spdyn) fix random generator used in BUSSI thermostat/barostat
- (spdyn) fix for communication tag
- (spdyn/tests) update of BUSSI NVT (regression test is also updated)
- (atdyn/spdyn) fix of gromacs input for SMOG2
- (atdyn/spdyn) fix of restart file reader (K-computer and FX100 only; there could be large delay when reading input files (not always))
- (tests) test.py script now accepts relative path for the atdyn/spdyn executables
