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46 #include "gmx_fatal.h"
49 /* The minimum number of integration steps required for reasonably accurate
50 * integration of first and second order coupling algorithms.
52 const int nstmin_berendsen_tcouple = 5;
53 const int nstmin_berendsen_pcouple = 10;
54 const int nstmin_harmonic = 20;
56 static int nst_wanted(const t_inputrec *ir)
68 int ir_optimal_nstcalcenergy(const t_inputrec *ir)
70 return nst_wanted(ir);
73 int tcouple_min_integration_steps(int etc)
84 n = nstmin_berendsen_tcouple;
87 /* V-rescale supports instantaneous rescaling */
94 case etcANDERSENMASSIVE:
98 gmx_incons("Unknown etc value");
105 int ir_optimal_nsttcouple(const t_inputrec *ir)
111 nmin = tcouple_min_integration_steps(ir->etc);
113 nwanted = nst_wanted(ir);
116 if (ir->etc != etcNO)
118 for(g=0; g<ir->opts.ngtc; g++)
120 if (ir->opts.tau_t[g] > 0)
122 tau_min = min(tau_min,ir->opts.tau_t[g]);
127 if (nmin == 0 || ir->delta_t*nwanted <= tau_min)
133 n = (int)(tau_min/(ir->delta_t*nmin) + 0.001);
138 while (nwanted % n != 0)
147 int pcouple_min_integration_steps(int epc)
158 n = nstmin_berendsen_pcouple;
160 case epcPARRINELLORAHMAN:
165 gmx_incons("Unknown epc value");
172 int ir_optimal_nstpcouple(const t_inputrec *ir)
176 nmin = pcouple_min_integration_steps(ir->epc);
178 nwanted = nst_wanted(ir);
180 if (nmin == 0 || ir->delta_t*nwanted <= ir->tau_p)
186 n = (int)(ir->tau_p/(ir->delta_t*nmin) + 0.001);
191 while (nwanted % n != 0)