2e6df83b9b
together they are conflicting due to the use of ans to copy forces back from device to host. The other 2 kernels (induce part) do not touch forces and energies.
92 lines
3.0 KiB
C++
92 lines
3.0 KiB
C++
/***************************************************************************
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amoeba.h
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-------------------
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Trung Dac Nguyen (Northwestern)
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Class for acceleration of the amoeba pair style.
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__________________________________________________________________________
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This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
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__________________________________________________________________________
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begin :
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email : trung.nguyen@northwestern.edu
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***************************************************************************/
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#ifndef LAL_AMOEBA_H
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#define LAL_AMOEBA_H
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#include "lal_base_amoeba.h"
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namespace LAMMPS_AL {
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template <class numtyp, class acctyp>
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class Amoeba : public BaseAmoeba<numtyp, acctyp> {
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public:
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Amoeba();
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~Amoeba();
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/// Clear any previous data and set up for a new LAMMPS run
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/** \param max_nbors initial number of rows in the neighbor matrix
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* \param cell_size cutoff + skin
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* \param gpu_split fraction of particles handled by device
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*
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* Returns:
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* - 0 if successful
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* - -1 if fix gpu not found
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* - -3 if there is an out of memory error
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* - -4 if the GPU library was not compiled for GPU
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* - -5 Double precision is not supported on card **/
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int init(const int ntypes, const int max_amtype, const double *host_pdamp,
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const double *host_thole, const double *host_dirdamp,
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const double *host_special_mpole,
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const double *host_special_polar_wscale,
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const double *host_special_polar_piscale,
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const double *host_special_polar_pscale,
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const int nlocal, const int nall, const int max_nbors,
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const int maxspecial, const int maxspecial15, const double cell_size,
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const double gpu_split, FILE *_screen,
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const double polar_dscale, const double polar_uscale);
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/// Clear all host and device data
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/** \note This is called at the beginning of the init() routine **/
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void clear();
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/// Returns memory usage on device per atom
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int bytes_per_atom(const int max_nbors) const;
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/// Total host memory used by library for pair style
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double host_memory_usage() const;
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// --------------------------- TYPE DATA --------------------------
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/// pdamp = damping.x; thole = damping.y
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UCL_D_Vec<numtyp4> damping;
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/// Special polar values [0-4]:
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/// sp_polar.x = special_polar_wscale
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/// sp_polar.y special_polar_pscale,
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/// sp_polar.z = special_polar_piscale
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UCL_D_Vec<numtyp4> sp_polar;
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/// If atom type constants fit in shared memory, use fast kernels
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bool shared_types;
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/// Number of atom types
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int _lj_types;
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numtyp _polar_dscale, _polar_uscale;
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numtyp _qqrd2e;
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protected:
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bool _allocated;
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int multipole_real(const int eflag, const int vflag);
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int udirect2b(const int eflag, const int vflag);
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int umutual2b(const int eflag, const int vflag);
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int polar_real(const int eflag, const int vflag);
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};
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}
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#endif
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