| commit | 6816800950d0a406dfe5ba53bff4395b8eab491c | |
| author | Mark Abraham <mark.j.abraham@gmail.com> | |
| Tue, 20 Dec 2016 10:26:56 +0000 (20 21:26 +1100) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Thu, 9 Feb 2017 16:28:09 +0000 (9 17:28 +0100) | ||
| tree | c4941f95dc2be9f117baf6ee75c834edc6906d80 | treesnapshot (tar.gz zip) |
| parent | b866b27d39fbc6d7a3f28ffda9ca3de586c18351 | commitdiff |
Improved state_change_natoms and used it more
If the t_state control flags indicate that per-atom arrays will be
used, resize them appropriately whenever this routine is called.
CG minimization and non-DD simulations take care of organizing their
own state flags and allocations, rather than relying on code located
elsewhere. Non-DD used to rely on the allocation of x made when
reading the tpr, and perhaps one for v made in set_state_entries (if
not read from the tpr), and one for f made in do_md or init_em.
Commented more widely about why allocations for force arrays are
of size natoms+1.
Change-Id: I803c2695969f78616016520cdd8e9425507ab7c1
If the t_state control flags indicate that per-atom arrays will be
used, resize them appropriately whenever this routine is called.
CG minimization and non-DD simulations take care of organizing their
own state flags and allocations, rather than relying on code located
elsewhere. Non-DD used to rely on the allocation of x made when
reading the tpr, and perhaps one for v made in set_state_entries (if
not read from the tpr), and one for f made in do_md or init_em.
Commented more widely about why allocations for force arrays are
of size natoms+1.
Change-Id: I803c2695969f78616016520cdd8e9425507ab7c1