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34 * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
41 #include "types/nlistheuristics.h"
42 #include "gmx_fatal.h"
45 void reset_nlistheuristics(gmx_nlheur_t *nlh,gmx_large_int_t step)
49 nlh->step_nscheck = step;
52 void init_nlistheuristics(gmx_nlheur_t *nlh,
53 gmx_bool bGStatEveryStep,gmx_large_int_t step)
55 nlh->bGStatEveryStep = bGStatEveryStep;
62 reset_nlistheuristics(nlh,step);
65 void update_nliststatistics(gmx_nlheur_t *nlh,gmx_large_int_t step)
67 gmx_large_int_t nl_lt;
68 char sbuf[STEPSTRSIZE],sbuf2[STEPSTRSIZE];
70 /* Determine the neighbor list life time */
71 nl_lt = step - nlh->step_ns;
74 fprintf(debug,"%d atoms beyond ns buffer, updating neighbor list after %s steps\n",nlh->nabnsb,gmx_step_str(nl_lt,sbuf));
78 nlh->s2 += nl_lt*nl_lt;
79 nlh->ab += nlh->nabnsb;
80 if (nlh->lt_runav == 0)
82 nlh->lt_runav = nl_lt;
83 /* Initialize the fluctuation average
84 * such that at startup we check after 0 steps.
86 nlh->lt_runav2 = sqr(nl_lt/2.0);
88 /* Running average with 0.9 gives an exp. history of 9.5 */
89 nlh->lt_runav2 = 0.9*nlh->lt_runav2 + 0.1*sqr(nlh->lt_runav - nl_lt);
90 nlh->lt_runav = 0.9*nlh->lt_runav + 0.1*nl_lt;
91 if (nlh->bGStatEveryStep)
93 /* Always check the nlist validity */
94 nlh->step_nscheck = step;
98 /* We check after: <life time> - 2*sigma
99 * The factor 2 is quite conservative,
100 * but we assume that with nstlist=-1 the user
101 * prefers exact integration over performance.
103 nlh->step_nscheck = step
104 + (int)(nlh->lt_runav - 2.0*sqrt(nlh->lt_runav2)) - 1;
108 fprintf(debug,"nlist life time %s run av. %4.1f sig %3.1f check %s check with -gcom %d\n",
109 gmx_step_str(nl_lt,sbuf),nlh->lt_runav,sqrt(nlh->lt_runav2),
110 gmx_step_str(nlh->step_nscheck-step+1,sbuf2),
111 (int)(nlh->lt_runav - 2.0*sqrt(nlh->lt_runav2)));
115 void set_nlistheuristics(gmx_nlheur_t *nlh,gmx_bool bReset,gmx_large_int_t step)
121 reset_nlistheuristics(nlh,step);
125 update_nliststatistics(nlh,step);
129 /* Initialize the cumulative coordinate scaling matrix */
130 clear_mat(nlh->scale_tot);
133 nlh->scale_tot[d][d] = 1.0;