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more optimizations and extend to other dump styles

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This commit is contained in:
Steve Plimpton
2021-12-21 10:57:42 -07:00
parent 4d31e300c6
commit ded48cc031
11 changed files with 106 additions and 61 deletions
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11
src/integrate.cpp
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@ -118,11 +118,10 @@ void Integrate::ev_setup()
set eflag,vflag for current iteration
based on
(1) computes that need energy/virial info on this timestep
(2) time dumps that need unknown per-atom info on this timestep
NOTE: could not check time dumps if timestep size is not varying
(2) time dumps that may need per-atom compute info on this timestep
NOTE: inefficient to add all per-atom eng/virial computes
but don't know which ones the dump needs
see NOTE in output.cpp
also inefficient to add all per-atom eng/virial computes
but don't know which ones the dump needs
invoke matchstep() on all timestep-dependent computes to clear their arrays
eflag: set any or no bits
ENERGY_GLOBAL bit for global energy
@ -141,8 +140,8 @@ void Integrate::ev_set(bigint ntimestep)
int i,flag;
int tdflag = 0;
if (output->any_time_dumps)
tdflag = output->check_time_dumps(ntimestep);
if (output->any_time_dumps &&
output->next_time_dump_any == ntimestep) tdflag = 1;
flag = 0;
int eflag_global = 0;