void check_ir_old_tpx_versions(t_commrec *cr, FILE *fplog,
t_inputrec *ir, gmx_mtop_t *mtop)
{
/* Check required for old tpx files */
if (IR_TWINRANGE(*ir) && ir->nstlist > 1 &&
ir->nstcalcenergy % ir->nstlist != 0)
{
md_print_warn(cr, fplog, "Old tpr file with twin-range settings: modifying energy calculation and/or T/P-coupling frequencies\n");
if (gmx_mtop_ftype_count(mtop, F_CONSTR) +
gmx_mtop_ftype_count(mtop, F_CONSTRNC) > 0 &&
ir->eConstrAlg == econtSHAKE)
{
md_print_warn(cr, fplog, "With twin-range cut-off's and SHAKE the virial and pressure are incorrect\n");
if (ir->epc != epcNO)
{
gmx_fatal(FARGS, "Can not do pressure coupling with twin-range cut-off's and SHAKE");
}
}
check_nst_param(fplog, cr, "nstlist", ir->nstlist,
"nstcalcenergy", &ir->nstcalcenergy);
if (ir->epc != epcNO)
{
check_nst_param(fplog, cr, "nstlist", ir->nstlist,
"nstpcouple", &ir->nstpcouple);
}
check_nst_param(fplog, cr, "nstcalcenergy", ir->nstcalcenergy,
"nstenergy", &ir->nstenergy);
check_nst_param(fplog, cr, "nstcalcenergy", ir->nstcalcenergy,
"nstlog", &ir->nstlog);
if (ir->efep != efepNO)
{
check_nst_param(fplog, cr, "nstcalcenergy", ir->nstcalcenergy,
"nstdhdl", &ir->fepvals->nstdhdl);
}
}
if (EI_VV(ir->eI) && IR_TWINRANGE(*ir) && ir->nstlist > 1)
{
gmx_fatal(FARGS, "Twin-range multiple time stepping does not work with integrator %s.", ei_names[ir->eI]);
}
}
int check_nstglobalcomm(FILE *fplog, t_commrec *cr,
int nstglobalcomm, t_inputrec *ir)
{
if (!EI_DYNAMICS(ir->eI))
{
nstglobalcomm = 1;
}
if (nstglobalcomm == -1)
{
if (!(ir->nstcalcenergy > 0 ||
ir->nstlist > 0 ||
ir->etc != etcNO ||
ir->epc != epcNO))
{
nstglobalcomm = 10;
if (ir->nstenergy > 0 && ir->nstenergy < nstglobalcomm)
{
nstglobalcomm = ir->nstenergy;
}
}
else
{
/* Ensure that we do timely global communication for
* (possibly) each of the four following options.
*/
nstglobalcomm = lcd4(ir->nstcalcenergy,
ir->nstlist,
ir->etc != etcNO ? ir->nsttcouple : 0,
ir->epc != epcNO ? ir->nstpcouple : 0);
}
}
else
{
if (ir->nstlist > 0 &&
nstglobalcomm > ir->nstlist && nstglobalcomm % ir->nstlist != 0)
{
nstglobalcomm = (nstglobalcomm / ir->nstlist)*ir->nstlist;
md_print_warn(cr, fplog, "WARNING: nstglobalcomm is larger than nstlist, but not a multiple, setting it to %d\n", nstglobalcomm);
}
if (ir->nstcalcenergy > 0)
{
check_nst_param(fplog, cr, "-gcom", nstglobalcomm,
"nstcalcenergy", &ir->nstcalcenergy);
}
if (ir->etc != etcNO && ir->nsttcouple > 0)
{
check_nst_param(fplog, cr, "-gcom", nstglobalcomm,
"nsttcouple", &ir->nsttcouple);
}
if (ir->epc != epcNO && ir->nstpcouple > 0)
{
check_nst_param(fplog, cr, "-gcom", nstglobalcomm,
"nstpcouple", &ir->nstpcouple);
}
check_nst_param(fplog, cr, "-gcom", nstglobalcomm,
"nstenergy", &ir->nstenergy);
check_nst_param(fplog, cr, "-gcom", nstglobalcomm,
"nstlog", &ir->nstlog);
}
if (ir->comm_mode != ecmNO && ir->nstcomm < nstglobalcomm)
{
md_print_warn(cr, fplog, "WARNING: Changing nstcomm from %d to %d\n",
ir->nstcomm, nstglobalcomm);
ir->nstcomm = nstglobalcomm;
}
return nstglobalcomm;
}
int check_nstglobalcomm(const gmx::MDLogger &mdlog, int nstglobalcomm, t_inputrec *ir)
{
if (!EI_DYNAMICS(ir->eI))
{
nstglobalcomm = 1;
}
if (nstglobalcomm == -1)
{
// Set up the default behaviour
if (!(ir->nstcalcenergy > 0 ||
ir->nstlist > 0 ||
ir->etc != etcNO ||
ir->epc != epcNO))
{
/* The user didn't choose the period for anything
important, so we just make sure we can send signals and
write output suitably. */
nstglobalcomm = 10;
if (ir->nstenergy > 0 && ir->nstenergy < nstglobalcomm)
{
nstglobalcomm = ir->nstenergy;
}
}
else
{
/* The user has made a choice (perhaps implicitly), so we
* ensure that we do timely intra-simulation communication
* for (possibly) each of the four parts that care.
*
* TODO Does the Verlet scheme (+ DD) need any
* communication at nstlist steps? Is the use of nstlist
* here a leftover of the twin-range scheme? Can we remove
* nstlist when we remove the group scheme?
*/
nstglobalcomm = lcd4(ir->nstcalcenergy,
ir->nstlist,
ir->etc != etcNO ? ir->nsttcouple : 0,
ir->epc != epcNO ? ir->nstpcouple : 0);
}
}
else
{
// Check that the user's choice of mdrun -gcom will work
if (ir->nstlist > 0 &&
nstglobalcomm > ir->nstlist && nstglobalcomm % ir->nstlist != 0)
{
nstglobalcomm = (nstglobalcomm / ir->nstlist)*ir->nstlist;
GMX_LOG(mdlog.warning).asParagraph().appendTextFormatted(
"WARNING: nstglobalcomm is larger than nstlist, but not a multiple, setting it to %d",
nstglobalcomm);
}
if (ir->nstcalcenergy > 0)
{
check_nst_param(mdlog, "-gcom", nstglobalcomm,
"nstcalcenergy", &ir->nstcalcenergy);
}
if (ir->etc != etcNO && ir->nsttcouple > 0)
{
check_nst_param(mdlog, "-gcom", nstglobalcomm,
"nsttcouple", &ir->nsttcouple);
}
if (ir->epc != epcNO && ir->nstpcouple > 0)
{
check_nst_param(mdlog, "-gcom", nstglobalcomm,
"nstpcouple", &ir->nstpcouple);
}
check_nst_param(mdlog, "-gcom", nstglobalcomm,
"nstenergy", &ir->nstenergy);
check_nst_param(mdlog, "-gcom", nstglobalcomm,
"nstlog", &ir->nstlog);
}
if (ir->comm_mode != ecmNO && ir->nstcomm < nstglobalcomm)
{
GMX_LOG(mdlog.warning).asParagraph().appendTextFormatted(
"WARNING: Changing nstcomm from %d to %d",
ir->nstcomm, nstglobalcomm);
ir->nstcomm = nstglobalcomm;
}
GMX_LOG(mdlog.info).appendTextFormatted(
"Intra-simulation communication will occur every %d steps.\n", nstglobalcomm);
return nstglobalcomm;
}