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42 #include "types/nlistheuristics.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/utility/cstringutil.h"
46 #include "gromacs/utility/fatalerror.h"
48 void reset_nlistheuristics(gmx_nlheur_t *nlh, gmx_int64_t step)
52 nlh->step_nscheck = step;
55 void init_nlistheuristics(gmx_nlheur_t *nlh,
56 gmx_bool bGStatEveryStep, gmx_int64_t step)
58 nlh->bGStatEveryStep = bGStatEveryStep;
65 reset_nlistheuristics(nlh, step);
68 void update_nliststatistics(gmx_nlheur_t *nlh, gmx_int64_t step)
71 char sbuf[STEPSTRSIZE], sbuf2[STEPSTRSIZE];
73 /* Determine the neighbor list life time */
74 nl_lt = step - nlh->step_ns;
77 fprintf(debug, "%d atoms beyond ns buffer, updating neighbor list after %s steps\n", nlh->nabnsb, gmx_step_str(nl_lt, sbuf));
81 nlh->s2 += nl_lt*nl_lt;
82 nlh->ab += nlh->nabnsb;
83 if (nlh->lt_runav == 0)
85 nlh->lt_runav = nl_lt;
86 /* Initialize the fluctuation average
87 * such that at startup we check after 0 steps.
89 nlh->lt_runav2 = sqr(nl_lt/2.0);
91 /* Running average with 0.9 gives an exp. history of 9.5 */
92 nlh->lt_runav2 = 0.9*nlh->lt_runav2 + 0.1*sqr(nlh->lt_runav - nl_lt);
93 nlh->lt_runav = 0.9*nlh->lt_runav + 0.1*nl_lt;
94 if (nlh->bGStatEveryStep)
96 /* Always check the nlist validity */
97 nlh->step_nscheck = step;
101 /* We check after: <life time> - 2*sigma
102 * The factor 2 is quite conservative,
103 * but we assume that with nstlist=-1 the user
104 * prefers exact integration over performance.
106 nlh->step_nscheck = step
107 + (int)(nlh->lt_runav - 2.0*sqrt(nlh->lt_runav2)) - 1;
111 fprintf(debug, "nlist life time %s run av. %4.1f sig %3.1f check %s check with -gcom %d\n",
112 gmx_step_str(nl_lt, sbuf), nlh->lt_runav, sqrt(nlh->lt_runav2),
113 gmx_step_str(nlh->step_nscheck-step+1, sbuf2),
114 (int)(nlh->lt_runav - 2.0*sqrt(nlh->lt_runav2)));
118 void set_nlistheuristics(gmx_nlheur_t *nlh, gmx_bool bReset, gmx_int64_t step)
124 reset_nlistheuristics(nlh, step);
128 update_nliststatistics(nlh, step);
132 /* Initialize the cumulative coordinate scaling matrix */
133 clear_mat(nlh->scale_tot);
134 for (d = 0; d < DIM; d++)
136 nlh->scale_tot[d][d] = 1.0;