}
}
}
- else if (ir->nstenergy > 0 && ir->nstcalcenergy > ir->nstenergy)
+ else if ( (ir->nstenergy > 0 && ir->nstcalcenergy > ir->nstenergy) ||
+ (ir->efep != efepNO && ir->fepvals->nstdhdl > 0 &&
+ (ir->nstcalcenergy > ir->fepvals->nstdhdl) ) )
+
{
+ const char *nsten="nstenergy";
+ const char *nstdh="nstdhdl";
+ const char *min_name=nsten;
+ int min_nst=ir->nstenergy;
+
+ /* find the smallest of ( nstenergy, nstdhdl ) */
+ if (ir->efep != efepNO && ir->fepvals->nstdhdl > 0 &&
+ (ir->fepvals->nstdhdl < ir->nstenergy) )
+ {
+ min_nst=ir->fepvals->nstdhdl;
+ min_name=nstdh;
+ }
/* If the user sets nstenergy small, we should respect that */
- sprintf(warn_buf,"Setting nstcalcenergy (%d) equal to nstenergy (%d)",ir->nstcalcenergy,ir->nstenergy);
- ir->nstcalcenergy = ir->nstenergy;
+ sprintf(warn_buf,
+ "Setting nstcalcenergy (%d) equal to %s (%d)",
+ ir->nstcalcenergy,min_name, min_nst);
+ warning_note(wi,warn_buf);
+ ir->nstcalcenergy = min_nst;
}
if (ir->epc != epcNO)
}
}
- if (ir->nstcalcenergy > 1)
+ if (ir->nstcalcenergy > 0)
{
- /* for storing exact averages nstenergy should be
- * a multiple of nstcalcenergy
- */
- check_nst("nstcalcenergy",ir->nstcalcenergy,
- "nstenergy",&ir->nstenergy,wi);
if (ir->efep != efepNO)
{
/* nstdhdl should be a multiple of nstcalcenergy */
"nstdhdl",&ir->fepvals->nstdhdl,wi);
/* nstexpanded should be a multiple of nstcalcenergy */
check_nst("nstcalcenergy",ir->nstcalcenergy,
- "nstdhdl",&ir->expandedvals->nstexpanded,wi);
+ "nstexpanded",&ir->expandedvals->nstexpanded,wi);
}
+ /* for storing exact averages nstenergy should be
+ * a multiple of nstcalcenergy
+ */
+ check_nst("nstcalcenergy",ir->nstcalcenergy,
+ "nstenergy",&ir->nstenergy,wi);
}
}
}
sprintf(err_buf,"Can't use postive delta-lambda (%g) if initial state/lambda does not start at zero",fep->delta_lambda);
- CHECK(fep->delta_lambda > 0 && ((fep->init_fep_state !=0) || (fep->init_lambda !=0)));
+ CHECK(fep->delta_lambda > 0 && ((fep->init_fep_state > 0) || (fep->init_lambda > 0)));
sprintf(err_buf,"Can't use postive delta-lambda (%g) with expanded ensemble simulations",fep->delta_lambda);
CHECK(fep->delta_lambda > 0 && (ir->efep == efepEXPANDED));
CHECK(ir->coulombtype==eelEWALD);
/* check validty of lambda inputs */
- sprintf(err_buf,"initial thermodynamic state %d does not exist, only goes to %d",fep->init_fep_state,fep->n_lambda);
- CHECK((fep->init_fep_state > fep->n_lambda));
+ if (fep->n_lambda == 0)
+ {
+ /* Clear output in case of no states:*/
+ sprintf(err_buf,"init-lambda-state set to %d: no lambda states are defined.",fep->init_fep_state);
+ CHECK((fep->init_fep_state>=0) && (fep->n_lambda==0));
+ }
+ else
+ {
+ sprintf(err_buf,"initial thermodynamic state %d does not exist, only goes to %d",fep->init_fep_state,fep->n_lambda-1);
+ CHECK((fep->init_fep_state >= fep->n_lambda));
+ }
+
+ sprintf(err_buf,"Lambda state must be set, either with init-lambda-state or with init-lambda");
+ CHECK((fep->init_fep_state < 0) && (fep->init_lambda <0));
+
+ sprintf(err_buf,"init-lambda=%g while init-lambda-state=%d. Lambda state must be set either with init-lambda-state or with init-lambda, but not both",
+ fep->init_lambda, fep->init_fep_state);
+ CHECK((fep->init_fep_state >= 0) && (fep->init_lambda >= 0));
+
+
+
+ if((fep->init_lambda >= 0) && (fep->delta_lambda == 0))
+ {
+ int n_lambda_terms;
+ n_lambda_terms=0;
+ for (i=0;i<efptNR;i++)
+ {
+ if (fep->separate_dvdl[i])
+ {
+ n_lambda_terms++;
+ }
+ }
+ if (n_lambda_terms > 1)
+ {
+ sprintf(warn_buf,"If lambda vector states (fep-lambdas, coul-lambdas etc.) are set, don't use init-lambda to set lambda state (except for slow growth). Use init-lambda-state instead.");
+ warning(wi, warn_buf);
+ }
+
+ if (n_lambda_terms < 2 && fep->n_lambda > 0)
+ {
+ warning_note(wi,
+ "init-lambda is deprecated for setting lambda state (except for slow growth). Use init-lambda-state instead.");
+ }
+ }
for (j=0;j<efptNR;j++)
{
/* "fep-vals" is either zero or the full number. If zero, we'll need to define fep-lambdas for internal
bookkeeping -- for now, init_lambda */
- if ((nfep[efptFEP] == 0) && (fep->init_lambda >= 0) && (fep->init_lambda <= 1))
+ if ((nfep[efptFEP] == 0) && (fep->init_lambda >= 0))
{
for (i=0;i<fep->n_lambda;i++)
{
RTYPE ("init-lambda", fep->init_lambda,-1); /* start with -1 so
we can recognize if
it was not entered */
- ITYPE ("init-lambda-state", fep->init_fep_state,0);
+ ITYPE ("init-lambda-state", fep->init_fep_state,-1);
RTYPE ("delta-lambda",fep->delta_lambda,0.0);
- ITYPE ("nstdhdl",fep->nstdhdl, 100);
+ ITYPE ("nstdhdl",fep->nstdhdl, 50);
STYPE ("fep-lambdas", fep_lambda[efptFEP], NULL);
STYPE ("mass-lambdas", fep_lambda[efptMASS], NULL);
STYPE ("coul-lambdas", fep_lambda[efptCOUL], NULL);
STYPE ("bonded-lambdas", fep_lambda[efptBONDED], NULL);
STYPE ("restraint-lambdas", fep_lambda[efptRESTRAINT], NULL);
STYPE ("temperature-lambdas", fep_lambda[efptTEMPERATURE], NULL);
+ ITYPE ("calc-lambda-neighbors",fep->lambda_neighbors, 1);
STYPE ("init-lambda-weights",lambda_weights,NULL);
EETYPE("dhdl-print-energy", fep->bPrintEnergy, yesno_names);
RTYPE ("sc-alpha",fep->sc_alpha,0.0);
}
if ((ir->epc==epcMTTK) && (ir->etc>etcNO))
{
- int mincouple;
- mincouple = ir->nsttcouple;
- if (ir->nstpcouple < mincouple)
+ if (ir->nstpcouple != ir->nsttcouple)
{
- mincouple = ir->nstpcouple;
+ int mincouple = min(ir->nstpcouple,ir->nsttcouple);
+ ir->nstpcouple = ir->nsttcouple = mincouple;
+ sprintf(warn_buf,"for current Trotter decomposition methods with vv, nsttcouple and nstpcouple must be equal. Both have been reset to min(nsttcouple,nstpcouple) = %d",mincouple);
+ warning_note(wi,warn_buf);
}
- ir->nstpcouple = mincouple;
- ir->nsttcouple = mincouple;
- sprintf(warn_buf,"for current Trotter decomposition methods with vv, nsttcouple and nstpcouple must be equal. Both have been reset to min(nsttcouple,nstpcouple) = %d",mincouple);
- warning_note(wi,warn_buf);
}
}
/* velocity verlet with averaged kinetic energy KE = 0.5*(v(t+1/2) - v(t-1/2)) is implemented
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff