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37 #include "multipletimestepping.h"
39 #include "gromacs/mdtypes/inputrec.h"
40 #include "gromacs/utility/gmxassert.h"
45 int nonbondedMtsFactor(const t_inputrec& ir)
47 GMX_RELEASE_ASSERT(!ir.useMts || ir.mtsLevels.size() == 2, "Only 2 MTS levels supported here");
49 if (ir.useMts && ir.mtsLevels[1].forceGroups[static_cast<int>(MtsForceGroups::Nonbonded)])
51 return ir.mtsLevels[1].stepFactor;
59 void assertMtsRequirements(const t_inputrec& ir)
66 GMX_RELEASE_ASSERT(ir.mtsLevels.size() >= 2, "Need at least two levels for MTS");
68 GMX_RELEASE_ASSERT(ir.mtsLevels[0].stepFactor == 1, "Base MTS step should be 1");
70 GMX_RELEASE_ASSERT((!EEL_FULL(ir.coulombtype) && !EVDW_PME(ir.vdwtype))
71 || forceGroupMtsLevel(ir.mtsLevels, MtsForceGroups::LongrangeNonbonded) > 0,
72 "Long-range nonbondeds should be in the highest MTS level");
74 for (const auto& mtsLevel : ir.mtsLevels)
76 const int mtsFactor = mtsLevel.stepFactor;
77 GMX_RELEASE_ASSERT(ir.nstcalcenergy % mtsFactor == 0,
78 "nstcalcenergy should be a multiple of mtsFactor");
79 GMX_RELEASE_ASSERT(ir.nstenergy % mtsFactor == 0,
80 "nstenergy should be a multiple of mtsFactor");
81 GMX_RELEASE_ASSERT(ir.nstlog % mtsFactor == 0, "nstlog should be a multiple of mtsFactor");
82 GMX_RELEASE_ASSERT(ir.epc == epcNO || ir.nstpcouple % mtsFactor == 0,
83 "nstpcouple should be a multiple of mtsFactor");
84 GMX_RELEASE_ASSERT(ir.efep == efepNO || ir.fepvals->nstdhdl % mtsFactor == 0,
85 "nstdhdl should be a multiple of mtsFactor");
86 if (ir.mtsLevels.back().forceGroups[static_cast<int>(gmx::MtsForceGroups::Nonbonded)])
88 GMX_RELEASE_ASSERT(ir.nstlist % ir.mtsLevels.back().stepFactor == 0,
89 "With multiple time stepping for the non-bonded pair interactions, "
90 "nstlist should be a "
91 "multiple of mtsFactor");