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#include "utils/MemoryUtils.hpp" |
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#include "utils/simError.h" |
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|
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#ifdef IS_MPI |
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#include "UseTheForce/mpiComponentPlan.h" |
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#include "UseTheForce/DarkSide/simParallel_interface.h" |
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#endif |
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|
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namespace oopse { |
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SimInfo::SimInfo(std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs, |
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parallelData.nGroupsGlobal = getNGlobalCutoffGroups(); |
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parallelData.nGroupsLocal = getNCutoffGroups(); |
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parallelData.myNode = worldRank; |
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MPI_Comm_size(MPI_COMM_WORLD, &(parallelData->nProcessors)); |
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MPI_Comm_size(MPI_COMM_WORLD, &(parallelData.nProcessors)); |
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//pass mpiSimData struct and index arrays to fortran |
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setFsimParallel(parallelData, &(parallelData->nAtomsLocal), |
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&localToGlobalAtomIndex[0], &(parallelData->nGroupsLocal), |
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setFsimParallel(¶llelData, &(parallelData.nAtomsLocal), |
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&localToGlobalAtomIndex[0], &(parallelData.nGroupsLocal), |
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&localToGlobalCutoffGroupIndex[0], &isError); |
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if (isError) { |