Moved precompute() out of the terms in amoeba and hippo, to be involed in the first term in a time step: multipole for amoeba and repulsion for hippo

2022-09-30 16:31:13 -05:00
parent e6d2582642
commit 1d75ca3b20
9 changed files with 140 additions and 57 deletions
--- a/lib/gpu/lal_amoeba.cpp
+++ b/lib/gpu/lal_amoeba.cpp
@ -162,7 +162,7 @@ int AmoebaT::multipole_real(const int eflag, const int vflag) {
  this->time_pair.start();

  // Build the short neighbor list for the cutoff off2_mpole,
-  //   at this point mpole is the first kernel in a time step
+  //   at this point mpole is the first kernel in a time step for AMOEBA

  this->k_short_nbor.set_size(GX,BX);
  this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor,