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36 #ifndef _calc_verletbuf_h
37 #define _calc_verletbuf_h
43 int cluster_size_i; /* Cluster pair-list i-cluster size atom count */
44 int cluster_size_j; /* Cluster pair-list j-cluster size atom count */
45 } verletbuf_list_setup_t;
48 /* Sets the pair-list setup assumed for the current Gromacs configuration.
49 * The setup with smallest cluster sizes is return, such that the Verlet
50 * buffer size estimated with this setup will be conservative.
52 void verletbuf_get_list_setup(gmx_bool bGPU,
53 verletbuf_list_setup_t *list_setup);
56 /* Calculate the non-bonded pair-list buffer size for the Verlet list
57 * based on the particle masses, temperature, LJ types, charges
58 * and constraints as well as the non-bonded force behavior at the cut-off.
59 * The target is a maximum energy drift of ir->verletbuf_tol.
60 * Returns the number of non-linear virtual sites. For these it's difficult
61 * to determine their contribution to the drift exaclty, so we approximate.
62 * Returns the pair-list cut-off.
64 void calc_verlet_buffer_size(const gmx_mtop_t *mtop, real boxvol,
66 const verletbuf_list_setup_t *list_setup,
70 #endif /* _calc_verletbuf_h */