Gromacs  2020.4
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
List of all members | Public Attributes
cl_atomdata Struct Reference

#include <gromacs/nbnxm/opencl/nbnxm_ocl_types.h>

Description

Nonbonded atom data - both inputs and outputs.

Public Attributes

int natoms
 number of atoms
 
int natoms_local
 number of local atoms
 
int nalloc
 allocation size for the atom data (xq, f)
 
cl_mem xq
 float4 buffer with atom coordinates + charges, size natoms
 
cl_mem f
 float3 buffer with force output array, size natoms
 
size_t f_elem_size
 Size in bytes for one element of f buffer.
 
cl_mem e_lj
 LJ energy output, size 1.
 
cl_mem e_el
 Electrostatics energy input, size 1.
 
cl_mem fshift
 float3 buffer with shift forces
 
size_t fshift_elem_size
 Size in bytes for one element of fshift buffer.
 
int ntypes
 number of atom types
 
cl_mem atom_types
 int buffer with atom type indices, size natoms
 
cl_mem lj_comb
 float2 buffer with sqrt(c6),sqrt(c12), size natoms
 
cl_mem shift_vec
 float3 buffer with shifts values
 
size_t shift_vec_elem_size
 Size in bytes for one element of shift_vec buffer.
 
cl_bool bShiftVecUploaded
 true if the shift vector has been uploaded
 

The documentation for this struct was generated from the following file: