biod.pnpi.spb.ru / alexxy / gromacs.git / commit
? search:
summary | shortlog | log | commit | commitdiff | tree
(parent: abb0e3c) | patch
Minimization now detects infinite forces
authorBerk Hess <hess@kth.se>
Wed, 23 May 2018 08:09:35 +0000 (10:09 +0200)
committerBerk Hess <hess@kth.se>
Thu, 14 Jun 2018 08:45:47 +0000 (10:45 +0200)
commitaf16fa2fcd0ad21a708cb7abaafd7f6d469be08d
tree1a74d20dc1300e6605c4efc59317daa74f978cb1tree | snapshot
parentabb0e3c6df03e7357eba8468f15adf0ef6cc0042commit | diff
Minimization now detects infinite forces

With non-finite forces, energy minimization now prints a non-converged
message mentioning non-finite forces instead of the machine precision
message.

Change-Id: I7428fe4e54304b6cd2a9843445fb3c3d2ab7bc9b
src/gromacs/mdrun/minimize.cpp diff | blob | history
Local GROMACS mirror with custom stuff