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changed double constants to MD_FLOAT constants

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This commit is contained in:
JanLJL 2023-02-13 14:13:53 +01:00
parent 98583cdade
commit d0277765c3
1 changed files with 5 additions and 2 deletions
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7
lammps/force_lj.c
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@ -109,6 +109,9 @@ double computeForceLJHalfNeigh(Parameter *param, Atom *atom, Neighbor *neighbor,
MD_FLOAT sigma6 = param->sigma6; MD_FLOAT sigma6 = param->sigma6;
MD_FLOAT epsilon = param->epsilon; MD_FLOAT epsilon = param->epsilon;
#endif #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++) { for(int i = 0; i < Nlocal; i++) {
atom_fx(i) = 0.0; atom_fx(i) = 0.0;
@ -157,9 +160,9 @@ double computeForceLJHalfNeigh(Parameter *param, Atom *atom, Neighbor *neighbor,
#endif #endif
if(rsq < cutforcesq) { if(rsq < cutforcesq) {
MD_FLOAT sr2 = 1.0 / rsq; MD_FLOAT sr2 = num1 / rsq;
MD_FLOAT sr6 = sr2 * sr2 * sr2 * sigma6; 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; fix += delx * force;
fiy += dely * force; fiy += dely * force;
fiz += delz * force; fiz += delz * force;