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35 /*! \inpublicapi \file
37 * Implements nblib kernel setup options
39 * \author Berk Hess <hess@kth.se>
40 * \author Victor Holanda <victor.holanda@cscs.ch>
41 * \author Joe Jordan <ejjordan@kth.se>
42 * \author Prashanth Kanduri <kanduri@cscs.ch>
43 * \author Sebastian Keller <keller@cscs.ch>
45 #ifndef NBLIB_KERNELOPTIONS_H
46 #define NBLIB_KERNELOPTIONS_H
50 #include "nblib/basicdefinitions.h"
55 //! Enum for selecting the SIMD kernel type
56 enum class SimdKernels : int
65 //! Enum for selecting the combination rule
66 enum class CombinationRule : int
74 //! Enum for selecting coulomb type
75 enum class CoulombType : int
84 * The options for the nonbonded kernel caller
86 struct NBKernelOptions final
88 //! Whether to use a GPU, currently GPUs are not supported
90 //! The number of OpenMP threads to use
91 int numOpenMPThreads = 1;
92 //! The SIMD type for the kernel
93 SimdKernels nbnxmSimd = SimdKernels::SimdAuto;
94 //! The LJ combination rule
95 CombinationRule ljCombinationRule = CombinationRule::Geometric;
96 //! Use i-cluster half-LJ optimization for clusters with <= half LJ
97 bool useHalfLJOptimization = false;
98 //! The pairlist and interaction cut-off
99 real pairlistCutoff = 1.0;
100 //! Whether to compute energies (shift forces for virial are always computed on CPU)
101 bool computeVirialAndEnergy = false;
102 //! The Coulomb interaction function
103 CoulombType coulombType = CoulombType::Pme;
104 //! Whether to use tabulated PME grid correction instead of analytical, not applicable with simd=no
105 bool useTabulatedEwaldCorr = false;
106 //! The number of iterations for each kernel
107 int numIterations = 100;
108 //! Print cycles/pair instead of pairs/cycle
109 bool cyclesPerPair = false;
111 real timestep = 0.001;
116 #endif // NBLIB_KERNELOPTIONS_H