fix store/state modification

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1

Dear developers,

I was looking at fix store/state
to hold some data i calculate from ave/atom.
I want to “unfix” ave/atom, but at the moment
store/state checks for fix existence every step,
independently of output flag for this step. Thus the following “logic”

fix Fix1 all ave/atom …
fix Fix2 all store/state 0 f_Fix1[1]
….
run 1
unfix Fix1
run 1

produces an error:

RROR: Fix ID for fix store/state does not exist (fix_store_state.cpp:371)

What i propose is to perform those error checks only
at steps when the “store” operation is to be performed.
Thus, one could have an initial “store” of a state and “unfix” fixes from which
the state was defined.

Regards,
Denis.

2

Try adding this as the first line of FixStoreState::init()
and see if it does what you want. It will be in the
next patch.

if (!firstflag && nevery == 0) return;

Steve

3

Thanks for adding to the next patch.
Works as needed.

Regards,
Denis.