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import bugfix for dihedral style charmmfsw from PR #4190. Test passes.

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This commit is contained in:
Axel Kohlmeyer
2024-07-28 03:28:21 -04:00
parent 517fadd167
commit 45795acdbf
2 changed files with 4 additions and 3 deletions
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5
src/KOKKOS/dihedral_charmmfsw_kokkos.cpp
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@ -380,16 +380,17 @@ void DihedralCharmmfswKokkos<DeviceType>::operator()(TagDihedralCharmmfswCompute
const F_FLOAT dely = x(i1,1) - x(i4,1); const F_FLOAT dely = x(i1,1) - x(i4,1);
const F_FLOAT delz = x(i1,2) - x(i4,2); const F_FLOAT delz = x(i1,2) - x(i4,2);
const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
const F_FLOAT r = sqrt(rsq);
const F_FLOAT r2inv = 1.0/rsq; const F_FLOAT r2inv = 1.0/rsq;
const F_FLOAT r6inv = r2inv*r2inv*r2inv; const F_FLOAT r6inv = r2inv*r2inv*r2inv;
F_FLOAT forcecoul; F_FLOAT forcecoul;
if (implicit) forcecoul = qqrd2e * q[i1]*q[i4]*r2inv; if (implicit) forcecoul = qqrd2e * q[i1]*q[i4]*r2inv;
else forcecoul = qqrd2e * q[i1]*q[i4]*sqrt(r2inv); else if (dihedflag) forcecoul = qqrd2e * q[i1]*q[i4]*sqrt(r2inv);
else forcecoul = qqrd2e * q[i1]*q[i4]*(sqrt(r2inv) - r*cut_coulinv14*cut_coulinv14);
const F_FLOAT forcelj = r6inv * (d_lj14_1(itype,jtype)*r6inv - d_lj14_2(itype,jtype)); const F_FLOAT forcelj = r6inv * (d_lj14_1(itype,jtype)*r6inv - d_lj14_2(itype,jtype));
const F_FLOAT fpair = d_weight[type] * (forcelj+forcecoul)*r2inv; const F_FLOAT fpair = d_weight[type] * (forcelj+forcecoul)*r2inv;
const F_FLOAT r = sqrt(rsq);
F_FLOAT ecoul = 0.0; F_FLOAT ecoul = 0.0;
F_FLOAT evdwl = 0.0; F_FLOAT evdwl = 0.0;
F_FLOAT evdwl14_12, evdwl14_6; F_FLOAT evdwl14_12, evdwl14_6;

2
unittest/force-styles/tests/dihedral-charmmfsw.yaml
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@ -2,7 +2,7 @@
lammps_version: 17 Feb 2022 lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:02 2022 date_generated: Fri Mar 18 22:18:02 2022
epsilon: 5.0e-12 epsilon: 5.0e-12
skip_tests: kokkos_omp skip_tests:
prerequisites: ! | prerequisites: ! |
atom full atom full
dihedral charmmfsw dihedral charmmfsw