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Merge pull request #1169 from akohlmey/kokkos-parallel-for-workaround 

Workaround for parallel_for() compilation issue with newer GNU compilers
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Axel Kohlmeyer 2018-10-22 11:17:47 -04:00 committed by GitHub
parent 3661836a3b 348febdf4b
commit 527ec61586
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1 changed files with 9 additions and 7 deletions
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16
src/KOKKOS/fix_momentum_kokkos.cpp
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@ -111,8 +111,9 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
/* this is needed because Group is not Kokkos-aware ! */
atomKK->sync(ExecutionSpaceFromDevice<LMPHostType>::space,
V_MASK | MASK_MASK | TYPE_MASK | RMASS_MASK);
Few<double, 3> vcm;
group->vcm(igroup,masstotal,&vcm[0]);
Few<double, 3> tmpvcm;
group->vcm(igroup,masstotal,&tmpvcm[0]);
const Few<double, 3> vcm(tmpvcm);
// adjust velocities by vcm to zero linear momentum
// only adjust a component if flag is set
@ -132,19 +133,20 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
}
if (angular) {
Few<double, 3> xcm, angmom, omega;
Few<double, 3> tmpxcm, tmpangmom, tmpomega;
double inertia[3][3];
/* syncs for each Kokkos-unaware Group method */
atomKK->sync(ExecutionSpaceFromDevice<LMPHostType>::space,
X_MASK | MASK_MASK | TYPE_MASK | IMAGE_MASK | RMASS_MASK);
group->xcm(igroup,masstotal,&xcm[0]);
group->xcm(igroup,masstotal,&tmpxcm[0]);
atomKK->sync(ExecutionSpaceFromDevice<LMPHostType>::space,
X_MASK | V_MASK | MASK_MASK | TYPE_MASK | IMAGE_MASK | RMASS_MASK);
group->angmom(igroup,&xcm[0],&angmom[0]);
group->angmom(igroup,&tmpxcm[0],&tmpangmom[0]);
atomKK->sync(ExecutionSpaceFromDevice<LMPHostType>::space,
X_MASK | MASK_MASK | TYPE_MASK | IMAGE_MASK | RMASS_MASK);
group->inertia(igroup,&xcm[0],inertia);
group->omega(&angmom[0],inertia,&omega[0]);
group->inertia(igroup,&tmpxcm[0],inertia);
group->omega(&tmpangmom[0],inertia,&tmpomega[0]);
const Few<double, 3> xcm(tmpxcm), angmom(tmpangmom), omega(tmpomega);
// adjust velocities to zero omega
// vnew_i = v_i - w x r_i