Gromacs
2026.0-dev-20250215-e896270
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#include <gromacs/nbnxm/atomdata.h>
Struct that holds force and energy output buffers.
Public Member Functions | |
nbnxn_atomdata_output_t (NbnxmKernelType kernelType, int numEnergyGroups, PinningPolicy pinningPolicy) | |
Constructor. More... | |
nbnxn_atomdata_output_t (nbnxn_atomdata_output_t &&) noexcept | |
Move constructor. | |
~nbnxn_atomdata_output_t () | |
Destructor. More... | |
Public Attributes | |
HostVector< real > | f |
f, size natoms*fstride | |
HostVector< real > | fshift |
Shift force array, size c_numShiftVectors*DIM. | |
HostVector< real > | Vvdw |
Temporary Van der Waals group energy storage. | |
HostVector< real > | Vc |
Temporary Coulomb group energy storage. | |
std::unique_ptr < EnergyAccumulator< false, true > > | accumulatorSingleEnergies |
Accumulator for energy output with a single energy group. | |
std::unique_ptr < EnergyAccumulator< true, true > > | accumulatorGroupEnergies |
Accumulator for energy output with multiple energy groups. | |
gmx::nbnxn_atomdata_output_t::nbnxn_atomdata_output_t | ( | NbnxmKernelType | kernelType, |
int | numEnergyGroups, | ||
PinningPolicy | pinningPolicy | ||
) |
Constructor.
[in] | kernelType | Type of non-bonded kernel |
[in] | numEnergyGroups | The number of energy groups |
[in] | pinningPolicy | Sets the pinning policy for all buffers used on the GPU |
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default |
Destructor.