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42 #include "types/nlistheuristics.h"
43 #include "gmx_fatal.h"
46 void reset_nlistheuristics(gmx_nlheur_t *nlh, gmx_int64_t step)
50 nlh->step_nscheck = step;
53 void init_nlistheuristics(gmx_nlheur_t *nlh,
54 gmx_bool bGStatEveryStep, gmx_int64_t step)
56 nlh->bGStatEveryStep = bGStatEveryStep;
63 reset_nlistheuristics(nlh, step);
66 void update_nliststatistics(gmx_nlheur_t *nlh, gmx_int64_t step)
69 char sbuf[STEPSTRSIZE], sbuf2[STEPSTRSIZE];
71 /* Determine the neighbor list life time */
72 nl_lt = step - nlh->step_ns;
75 fprintf(debug, "%d atoms beyond ns buffer, updating neighbor list after %s steps\n", nlh->nabnsb, gmx_step_str(nl_lt, sbuf));
79 nlh->s2 += nl_lt*nl_lt;
80 nlh->ab += nlh->nabnsb;
81 if (nlh->lt_runav == 0)
83 nlh->lt_runav = nl_lt;
84 /* Initialize the fluctuation average
85 * such that at startup we check after 0 steps.
87 nlh->lt_runav2 = sqr(nl_lt/2.0);
89 /* Running average with 0.9 gives an exp. history of 9.5 */
90 nlh->lt_runav2 = 0.9*nlh->lt_runav2 + 0.1*sqr(nlh->lt_runav - nl_lt);
91 nlh->lt_runav = 0.9*nlh->lt_runav + 0.1*nl_lt;
92 if (nlh->bGStatEveryStep)
94 /* Always check the nlist validity */
95 nlh->step_nscheck = step;
99 /* We check after: <life time> - 2*sigma
100 * The factor 2 is quite conservative,
101 * but we assume that with nstlist=-1 the user
102 * prefers exact integration over performance.
104 nlh->step_nscheck = step
105 + (int)(nlh->lt_runav - 2.0*sqrt(nlh->lt_runav2)) - 1;
109 fprintf(debug, "nlist life time %s run av. %4.1f sig %3.1f check %s check with -gcom %d\n",
110 gmx_step_str(nl_lt, sbuf), nlh->lt_runav, sqrt(nlh->lt_runav2),
111 gmx_step_str(nlh->step_nscheck-step+1, sbuf2),
112 (int)(nlh->lt_runav - 2.0*sqrt(nlh->lt_runav2)));
116 void set_nlistheuristics(gmx_nlheur_t *nlh, gmx_bool bReset, gmx_int64_t step)
122 reset_nlistheuristics(nlh, step);
126 update_nliststatistics(nlh, step);
130 /* Initialize the cumulative coordinate scaling matrix */
131 clear_mat(nlh->scale_tot);
132 for (d = 0; d < DIM; d++)
134 nlh->scale_tot[d][d] = 1.0;