standardize flags for energy/virial computations in forces

2020-11-16 08:13:33 -07:00
parent aaae3da12a
commit dd23db9369
12 changed files with 100 additions and 39 deletions
--- a/src/respa.cpp
+++ b/src/respa.cpp
@ -311,9 +311,10 @@ void Respa::init()
    if (force->pair && force->pair->respa_enable == 0)
      error->all(FLERR,"Pair style does not support rRESPA inner/middle/outer");

-  // virial_style = 1 (explicit) since never computed implicitly like Verlet
+  // virial_style = VIRIAL_PAIR (explicit)
+  //   since never computed implicitly with virial_fdotr_compute() like Verlet

-  virial_style = 1;
+  virial_style = VIRIAL_PAIR;

  // setup lists of computes for global and per-atom PE and pressure