Hello everyone:
Could someone tell me how to access the per atom force and energy arrays in LAMMPS. We have created a new fix that have calculates these quantities.
I thought it would be as simple as calling the ev_tally function in the post_force routine, however I get:
…/fix_qeq_qtpie.cpp:351:70: error: ‘ev_tally’ was not declared in this scope
Any help would be appreciated.
Best
–Micheal
Hello everyone:
Could someone tell me how to access the per atom force and energy arrays
in LAMMPS. We have created a new fix that have calculates these quantities.
I thought it would be as simple as calling the ev_tally function in the
post_force routine, however I get:
../fix_qeq_qtpie.cpp:351:70: error: ‘ev_tally’ was not declared in this
scope
which functions are available within a fix, can be easily inferred by
studying the fix.h header file.
as you can see, there is a v_tally() method, but no ev_tally(). but also,
there is not just *the* ev_tally(), but quite a few variants that all work
differently for different purposes.
the canonical location for accessing per atom data structures like the
force arrays is the atom class, see for example fix setforce.
whether per atom energy is available depends on whether it is requested
(usually not), which in turn depends on what fixes/computes are active.
axel.