From 3b076cdb4916b8361d26814a25b8d4acd51d291f Mon Sep 17 00:00:00 2001 From: JanLJL Date: Thu, 9 Feb 2023 17:33:07 +0100 Subject: [PATCH] changed double consts to MD_FLOAT --- lammps/force_lj.c | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/lammps/force_lj.c b/lammps/force_lj.c index d682192..8233ff3 100644 --- a/lammps/force_lj.c +++ b/lammps/force_lj.c @@ -26,13 +26,15 @@ double computeForceLJFullNeigh_plain_c(Parameter *param, Atom *atom, Neighbor *n MD_FLOAT sigma6 = param->sigma6; MD_FLOAT epsilon = param->epsilon; #endif + const MD_FLOAT num1 = 1.0; + const MD_FLOAT num48 = 48.0; + const MD_FLOAT num05 = 0.5; for(int i = 0; i < Nlocal; i++) { atom_fx(i) = 0.0; atom_fy(i) = 0.0; atom_fz(i) = 0.0; } - double S = getTimeStamp(); LIKWID_MARKER_START("force"); @@ -67,9 +69,9 @@ double computeForceLJFullNeigh_plain_c(Parameter *param, Atom *atom, Neighbor *n #endif if(rsq < cutforcesq) { - MD_FLOAT sr2 = 1.0 / rsq; + MD_FLOAT sr2 = num1 / rsq; MD_FLOAT sr6 = sr2 * sr2 * sr2 * sigma6; - MD_FLOAT force = 48.0 * sr6 * (sr6 - 0.5) * sr2 * epsilon; + MD_FLOAT force = num48 * sr6 * (sr6 - num05) * sr2 * epsilon; fix += delx * force; fiy += dely * force; fiz += delz * force;