150 lines
4.7 KiB
C++
150 lines
4.7 KiB
C++
#include <iostream>
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#include <atrip.hpp>
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#include <atrip/Debug.hpp>
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#include <atrip/Utils.hpp>
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#include <CLI11.hpp>
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#define _print_size(what, size) \
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if (rank == 0) { \
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std::cout << #what \
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<< " => " \
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<< (double)size * elem_to_gb \
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<< "GB" \
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<< std::endl; \
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}
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int main(int argc, char** argv) {
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MPI_Init(&argc, &argv);
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int no(10), nv(10), itMod(-1), percentageMod(10);
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bool nochrono(false), barrier(false), rankRoundRobin(false),
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keepVppph(false);
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std::string tuplesDistributionString = "naive";
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CLI::App app{"Main bench for atrip"};
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app.add_option("--no", no, "Occupied orbitals");
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app.add_option("--nv", nv, "Virtual orbitals");
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app.add_option("--mod", itMod, "Iteration modifier");
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app.add_flag("--keep-vppph", keepVppph, "Do not delete Vppph");
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app.add_flag("--nochrono", nochrono, "Do not print chrono");
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app.add_flag("--rank-round-robin", rankRoundRobin, "Do rank round robin");
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app.add_flag("--barrier", barrier, "Use the first barrier");
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app.add_option("--dist", tuplesDistributionString, "Which distribution");
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app.add_option("-%", percentageMod, "Percentage to be printed");
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CLI11_PARSE(app, argc, argv);
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CTF::World world(argc, argv);
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int rank;
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MPI_Comm_rank(world.comm, &rank);
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constexpr double elem_to_gb = 8.0 / 1024.0 / 1024.0 / 1024.0;
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// USER PRINTING TEST BEGIN
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const double doublesFlops
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= no * no * no
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* (no + nv)
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* 2.0
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* 6.0
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/ 1.0e9
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;
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double lastElapsedTime = 0;
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bool firstHeaderPrinted = false;
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atrip::registerIterationDescriptor
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([doublesFlops, &firstHeaderPrinted, rank, &lastElapsedTime]
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(atrip::IterationDescription const& d) {
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const char
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*fmt_header = "%-13s%-10s%-13s",
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*fmt_nums = "%-13.0f%-10.0f%-13.3f";
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char out[256];
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if (!firstHeaderPrinted) {
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sprintf(out, fmt_header, "Progress(%)", "time(s)", "GFLOP/s");
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firstHeaderPrinted = true;
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if (rank == 0) std::cout << out << "\n";
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}
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sprintf(out, fmt_nums,
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double(d.currentIteration) / double(d.totalIterations) * 100,
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(d.currentElapsedTime - lastElapsedTime),
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d.currentIteration * doublesFlops / d.currentElapsedTime);
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lastElapsedTime = d.currentElapsedTime;
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if (rank == 0) std::cout << out << "\n";
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});
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// USER PRINTING TEST END
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atrip::Atrip::Input<double>::TuplesDistribution tuplesDistribution;
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{ using atrip::Atrip;
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if (tuplesDistributionString == "naive") {
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tuplesDistribution = Atrip::Input<double>::TuplesDistribution::NAIVE;
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} else if (tuplesDistributionString == "group") {
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tuplesDistribution = Atrip::Input<double>::TuplesDistribution::GROUP_AND_SORT;
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} else {
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std::cout << "--dist should be either naive or group\n";
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exit(1);
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}
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}
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std::vector<int> symmetries(4, NS)
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, vo({nv, no})
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, vvoo({nv, nv, no, no})
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, ooov({no, no, no, nv})
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, vvvo({nv, nv, nv, no})
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;
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CTF::Tensor<double>
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ei(1, ooov.data(), symmetries.data(), world)
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, ea(1, vo.data(), symmetries.data(), world)
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, Tph(2, vo.data(), symmetries.data(), world)
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, Tpphh(4, vvoo.data(), symmetries.data(), world)
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, Vpphh(4, vvoo.data(), symmetries.data(), world)
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, Vhhhp(4, ooov.data(), symmetries.data(), world)
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;
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// initialize deletable tensors in heap
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auto Vppph
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= new CTF::Tensor<double>(4, vvvo.data(), symmetries.data(), world);
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_print_size(Vabci, no*nv*nv*nv)
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_print_size(Vabij, no*no*nv*nv)
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_print_size(Vijka, no*no*no*nv)
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ei.fill_random(-40.0, -2);
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ea.fill_random(2, 50);
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Tpphh.fill_random(0, 1);
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Tph.fill_random(0, 1);
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Vpphh.fill_random(0, 1);
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Vhhhp.fill_random(0, 1);
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Vppph->fill_random(0, 1);
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atrip::Atrip::init();
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const auto in
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= atrip::Atrip::Input<double>()
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// Tensors
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.with_epsilon_i(&ei)
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.with_epsilon_a(&ea)
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.with_Tai(&Tph)
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.with_Tabij(&Tpphh)
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.with_Vabij(&Vpphh)
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.with_Vijka(&Vhhhp)
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.with_Vabci(Vppph)
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// some options
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.with_deleteVppph(!keepVppph)
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.with_barrier(barrier)
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.with_chrono(!nochrono)
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.with_rankRoundRobin(rankRoundRobin)
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.with_iterationMod(itMod)
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.with_percentageMod(percentageMod)
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.with_tuplesDistribution(tuplesDistribution)
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;
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auto out = atrip::Atrip::run(in);
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if (!in.deleteVppph)
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delete Vppph;
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if (atrip::Atrip::rank == 0)
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std::cout << "Energy: " << out.energy << std::endl;
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MPI_Finalize();
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return 0;
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}
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