src/gromacs/awh/biassharing.cpp

   1 /*
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   4  * Copyright (c) 2017,2018,2019, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35
  36 /*! \internal \file
  37  * \brief
  38  * Implements bias sharing checking functionality.
  39  *
  40  * \author Berk Hess <hess@kth.se>
  41  * \ingroup module_awh
  42  */
  43
  44 #include "gmxpre.h"
  45
  46 #include "biassharing.h"
  47
  48 #include <vector>
  49
  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/exceptions.h"
  55 #include "gromacs/utility/stringutil.h"
  56
  57 namespace gmx
  58 {
  59
  60 bool haveBiasSharingWithinSimulation(const AwhParams &awhParams)
  61 {
  62     bool haveSharing = false;
  63
  64     for (int k = 0; k < awhParams.numBias; k++)
  65     {
  66         int shareGroup = awhParams.awhBiasParams[k].shareGroup;
  67         if (shareGroup > 0)
  68         {
  69             for (int i = k + 1; i < awhParams.numBias; i++)
  70             {
  71                 if (awhParams.awhBiasParams[i].shareGroup == shareGroup)
  72                 {
  73                     haveSharing = true;
  74                 }
  75             }
  76         }
  77     }
  78
  79     return haveSharing;
  80 }
  81
  82 void biasesAreCompatibleForSharingBetweenSimulations(const AwhParams           &awhParams,
  83                                                      const std::vector<size_t> &pointSize,
  84                                                      const gmx_multisim_t      *multiSimComm)
  85 {
  86     const int numSim = multiSimComm->nsim;
  87
  88     /* We currently enforce subsequent shared biases to have consecutive
  89      * share-group values starting at 1. This means we can reduce shared
  90      * biases in order over the ranks and it does not restrict possibilities.
  91      */
  92     int numShare = 0;
  93     for (int b = 0; b < awhParams.numBias; b++)
  94     {
  95         int group = awhParams.awhBiasParams[b].shareGroup;
  96         if (group > 0)
  97         {
  98             numShare++;
  99             if (group != numShare)
 100             {
 101                 GMX_THROW(InvalidInputError("AWH biases that are shared should use consequetive share-group values starting at 1"));
 102             }
 103         }
 104     }
 105     std::vector<int> numShareAll(numSim);
 106     numShareAll[multiSimComm->sim] = numShare;
 107     gmx_sumi_sim(numShareAll.size(), numShareAll.data(), multiSimComm);
 108     for (int sim = 1; sim < numSim; sim++)
 109     {
 110         if (numShareAll[sim] != numShareAll[0])
 111         {
 112             GMX_THROW(InvalidInputError("Different simulations attempt to share different number of biases"));
 113         }
 114     }
 115
 116     std::vector<int> intervals(numSim*2);
 117     intervals[numSim*0 + multiSimComm->sim] = awhParams.nstSampleCoord;
 118     intervals[numSim*1 + multiSimComm->sim] = awhParams.numSamplesUpdateFreeEnergy;
 119     gmx_sumi_sim(intervals.size(), intervals.data(), multiSimComm);
 120     for (int sim = 1; sim < numSim; sim++)
 121     {
 122         if (intervals[sim] != intervals[0])
 123         {
 124             GMX_THROW(InvalidInputError("All simulations should have the same AWH sample interval"));
 125         }
 126         if (intervals[numSim + sim] != intervals[numSim])
 127         {
 128             GMX_THROW(InvalidInputError("All simulations should have the same AWH free-energy update interval"));
 129         }
 130     }
 131
 132     /* Check the point sizes. This is a sufficient condition for running
 133      * as shared multi-sim run. No physics checks are performed here.
 134      */
 135     for (int b = 0; b < awhParams.numBias; b++)
 136     {
 137         if (awhParams.awhBiasParams[b].shareGroup > 0)
 138         {
 139             std::vector<int64_t> pointSizes(numSim);
 140             pointSizes[multiSimComm->sim] = pointSize[b];
 141             gmx_sumli_sim(pointSizes.size(), pointSizes.data(), multiSimComm);
 142             for (int sim = 1; sim < numSim; sim++)
 143             {
 144                 if (pointSizes[sim] != pointSizes[0])
 145                 {
 146                     GMX_THROW(InvalidInputError(gmx::formatString("Shared AWH bias %d has different grid sizes in different simulations\n", b + 1)));
 147                 }
 148             }
 149         }
 150     }
 151 }
 152
 153 } // namespace gmx