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38 * Implements bias sharing checking functionality.
40 * \author Berk Hess <hess@kth.se>
46 #include "biassharing.h"
50 #include "gromacs/gmxlib/network.h"
51 #include "gromacs/mdrunutility/multisim.h"
52 #include "gromacs/mdtypes/awh_params.h"
53 #include "gromacs/mdtypes/commrec.h"
54 #include "gromacs/utility/arrayref.h"
55 #include "gromacs/utility/exceptions.h"
56 #include "gromacs/utility/stringutil.h"
61 bool haveBiasSharingWithinSimulation(const AwhParams& awhParams)
63 bool haveSharing = false;
65 const auto awhBiasParams = awhParams.awhBiasParams();
66 for (auto awhBiasParamIt = awhBiasParams.begin(); awhBiasParamIt != awhBiasParams.end(); ++awhBiasParamIt)
68 int shareGroup = awhBiasParamIt->shareGroup();
71 for (auto awhBiasParamIt2 = awhBiasParamIt + 1; awhBiasParamIt2 != awhBiasParams.end();
74 if (awhBiasParamIt2->shareGroup() == shareGroup)
85 void biasesAreCompatibleForSharingBetweenSimulations(const AwhParams& awhParams,
86 ArrayRef<const size_t> pointSize,
87 const gmx_multisim_t* multiSimComm)
89 const int numSim = multiSimComm->numSimulations_;
91 /* We currently enforce subsequent shared biases to have consecutive
92 * share-group values starting at 1. This means we can reduce shared
93 * biases in order over the ranks and it does not restrict possibilities.
96 for (const auto& awhBiasParam : awhParams.awhBiasParams())
98 int group = awhBiasParam.shareGroup();
102 if (group != numShare)
105 InvalidInputError("AWH biases that are shared should use consequetive "
106 "share-group values starting at 1"));
110 std::vector<int> numShareAll(numSim);
111 numShareAll[multiSimComm->simulationIndex_] = numShare;
112 gmx_sumi_sim(numShareAll.size(), numShareAll.data(), multiSimComm);
113 for (int sim = 1; sim < numSim; sim++)
115 if (numShareAll[sim] != numShareAll[0])
117 GMX_THROW(InvalidInputError(
118 "Different simulations attempt to share different number of biases"));
122 std::vector<int> intervals(numSim * 2);
123 intervals[numSim * 0 + multiSimComm->simulationIndex_] = awhParams.nstSampleCoord();
124 intervals[numSim * 1 + multiSimComm->simulationIndex_] = awhParams.numSamplesUpdateFreeEnergy();
125 gmx_sumi_sim(intervals.size(), intervals.data(), multiSimComm);
126 for (int sim = 1; sim < numSim; sim++)
128 if (intervals[sim] != intervals[0])
131 InvalidInputError("All simulations should have the same AWH sample interval"));
133 if (intervals[numSim + sim] != intervals[numSim])
135 GMX_THROW(InvalidInputError(
136 "All simulations should have the same AWH free-energy update interval"));
140 /* Check the point sizes. This is a sufficient condition for running
141 * as shared multi-sim run. No physics checks are performed here.
143 const auto& awhBiasParams = awhParams.awhBiasParams();
144 for (int b = 0; b < gmx::ssize(awhBiasParams); b++)
146 if (awhBiasParams[b].shareGroup() > 0)
148 std::vector<int64_t> pointSizes(numSim);
149 pointSizes[multiSimComm->simulationIndex_] = pointSize[b];
150 gmx_sumli_sim(pointSizes.size(), pointSizes.data(), multiSimComm);
151 for (int sim = 1; sim < numSim; sim++)
153 if (pointSizes[sim] != pointSizes[0])
155 GMX_THROW(InvalidInputError(
156 gmx::formatString("Shared AWH bias %d has different grid sizes in "
157 "different simulations\n",