Gromacs
2018.8
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#include <gromacs/ewald/pme-gpu-types.h>
A GPU data structure for storing the PME data which might change for each new PME computation.
Public Attributes | |
float | recipBox [3][3] |
Reciprocal (inverted unit cell) box. More... | |
float | boxVolume |
The unit cell volume for solving. | |
float PmeGpuDynamicParams::recipBox[3][3] |
Reciprocal (inverted unit cell) box.
The box is transposed as compared to the CPU pme->recipbox. Basically, spread uses matrix columns (while solve and gather use rows). This storage format might be not the most optimal since the box is always triangular so there are zeroes.