From 1dc5942b75e51ca3b362a55bc349dcd58783198a Mon Sep 17 00:00:00 2001 From: Max Luebke Date: Thu, 13 Mar 2025 20:32:58 +0100 Subject: [PATCH] Add Dolomite bench + timing evaluation --- dolomite/dolo_inter_ref_128_2/ema.out.csv | 5 + dolomite/dolo_inter_ref_128_2/iter_00000.qs2 | 3 + dolomite/dolo_inter_ref_128_2/iter_00400.qs2 | 3 + dolomite/dolo_inter_ref_128_2/iter_00800.qs2 | 3 + dolomite/dolo_inter_ref_128_2/iter_01200.qs2 | 3 + dolomite/dolo_inter_ref_128_2/iter_01600.qs2 | 3 + dolomite/dolo_inter_ref_128_2/iter_02000.qs2 | 3 + dolomite/dolo_inter_ref_128_2/iter_02400.qs2 | 3 + dolomite/dolo_inter_ref_128_2/iter_02800.qs2 | 3 + dolomite/dolo_inter_ref_128_2/iter_03200.qs2 | 3 + dolomite/dolo_inter_ref_128_2/iter_03600.qs2 | 3 + dolomite/dolo_inter_ref_128_2/iter_04000.qs2 | 3 + dolomite/dolo_inter_ref_128_2/iter_04400.qs2 | 3 + dolomite/dolo_inter_ref_128_2/iter_04800.qs2 | 3 + dolomite/dolo_inter_ref_128_2/iter_05200.qs2 | 3 + dolomite/dolo_inter_ref_128_2/iter_05600.qs2 | 3 + 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dolomite/dolo_inter_ref_128_3/iter_00000.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_00400.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_00800.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_01200.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_01600.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_02000.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_02400.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_02800.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_03200.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_03600.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_04000.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_04400.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_04800.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_05200.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_05600.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_06000.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_06400.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_06800.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_07200.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_07600.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_08000.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_08400.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_08800.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_09200.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_09600.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_10000.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_10400.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_10800.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_11200.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_11600.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_12000.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_12400.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_12800.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_13200.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_13600.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_14000.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_14400.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_14800.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_15200.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_15600.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_16000.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_16400.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_16800.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_17200.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_17600.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_18000.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_18400.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_18800.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_19200.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_19600.qs2 | 3 + dolomite/dolo_inter_ref_128_3/iter_20000.qs2 | 3 + dolomite/dolo_inter_ref_128_3/timings.qs2 | 3 + dolomite/error_eval/MAPE_Calcite.pdf | Bin 0 -> 19885 bytes dolomite/error_eval/MAPE_Dolomite.pdf | Bin 0 -> 19537 bytes dolomite/error_eval/MAPE_Mg.pdf | Bin 0 -> 17698 bytes .../error_eval/eval_dolomite_MAPE_RRMSE.csv | 451 ++++++++++++++++++ dolomite/eval_dolomite.jl | 209 ++++++++ eval_runtimes.jl | 187 -------- eval_timings.jl | 2 +- 113 files changed, 983 insertions(+), 188 deletions(-) create mode 100644 dolomite/dolo_inter_ref_128_2/ema.out.csv create mode 100644 dolomite/dolo_inter_ref_128_2/iter_00000.qs2 create mode 100644 dolomite/dolo_inter_ref_128_2/iter_00400.qs2 create mode 100644 dolomite/dolo_inter_ref_128_2/iter_00800.qs2 create mode 100644 dolomite/dolo_inter_ref_128_2/iter_01200.qs2 create mode 100644 dolomite/dolo_inter_ref_128_2/iter_01600.qs2 create mode 100644 dolomite/dolo_inter_ref_128_2/iter_02000.qs2 create mode 100644 dolomite/dolo_inter_ref_128_2/iter_02400.qs2 create mode 100644 dolomite/dolo_inter_ref_128_2/iter_02800.qs2 create mode 100644 dolomite/dolo_inter_ref_128_2/iter_03200.qs2 create mode 100644 dolomite/dolo_inter_ref_128_2/iter_03600.qs2 create mode 100644 dolomite/dolo_inter_ref_128_2/iter_04000.qs2 create mode 100644 dolomite/dolo_inter_ref_128_2/iter_04400.qs2 create mode 100644 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+input_dir = "./" + +output_dir = "error_eval/" + +if !isdir(output_dir) + mkdir(output_dir) +end + +relevant_header = ["H", "O", "C", "Ca", "Cl", "Mg", "Calcite", "Dolomite"] +@rput relevant_header + +function alphas(obs::AbstractVector{<:Real}, pred::AbstractVector{<:Real}) + # Workhorse function computing the "alphas" (cfr workflows/metrics) + # for relative error measures. We first compute the alphas, then take + # care of the +Inf, -Inf, NaN cases scanning the input vectors and + # substituting 0 and 1. NAs in the predictions are preserved + + # create vector of length obs + alphas_result = zeros(length(obs)) + + for i in eachindex(obs, pred, alphas_result) + if isnan(obs[i]) && isnan(pred[i]) + # Preserve NaN in pred + alphas_result[i] = NaN + elseif obs[i] == 0 && pred[i] == 0 + alphas_result[i] = 0 + elseif obs[i] == 0 && pred[i] > 0 + alphas_result[i] = 1 + elseif obs[i] == 0 && pred[i] < 0 + alphas_result[i] = -1 + else + alphas_result[i] = 1 - pred[i] / obs[i] + end + end + + return alphas_result +end + +function MAPE(obs::AbstractVector{<:Real}, pred::AbstractVector{<:Real}) + # Compute the Mean Absolute Percentage Error (MAPE) between obs and pred + # MAPE is defined as the mean of the absolute values of the alphas + # (relative errors) times 100 + + alphas_result = alphas(obs, pred) + + return 100 * mean(abs.(alphas_result[.!isnan.(alphas_result)])) +end + +function RRMSE(obs::AbstractVector{<:Real}, pred::AbstractVector{<:Real}) + # Compute the Relative Root Mean Squared Error (RRMSE) between obs and pred + # RRMSE is defined as the RMSE divided by the maximum of the observations + + alphas_result = alphas(obs, pred) + + return sqrt(mean(alphas_result[.!isnan.(alphas_result)] .^ 2)) +end + + +function apply_functions_colwise(obs::DataFrame, interp::DataFrame)::DataFrame + res = DataFrame() + + # Loop over all columns + for spec in relevant_header + real = obs[:, spec] + pred = interp[:, spec] + + # Compute RRMSE and MAPE + rrmse = RRMSE(real, pred) + mape = MAPE(real, pred) + + # Append the results to the new DataFrame + colname = string(spec, "_RRMSE") + res[:, colname] = [rrmse] + + colname = string(spec, "_MAPE") + res[:, colname] = [mape] + end + + return res +end + +function get_all_qs_files(dir::String)::Vector{String} + files = readdir(dir, join=true) + files = filter(x -> occursin(r"iter_\d+.qs2", x), files) + return files[2:end] +end + +function get_chemistry_data(files::Vector{String})::Dict{Int,DataFrame} + res = nothing + + basenames = basename.(files) + basenames = replace.(basenames, ".qs2" => "") + its = split.(basenames, "_") + its = last.(its) + + iterations = parse.(Int, its) + + @rput files + R"res <- lapply(files, function(x) { dat <- qs2::qs_read(x)$C ; dat <- dat[,relevant_header] ; return(dat) })" + @rget res + + data = Dict(zip(iterations, res)) + + return data +end + +reference_dir = "$input_dir/dolo_inter_ref_128_1/" +reference_files = get_all_qs_files(reference_dir) +reference_data = get_chemistry_data(reference_files) + +result_dirs = readdir(input_dir) + +# testdatadir = result_dirs[1] +# +# metainfo = split(testdatadir, "_") +# +# aqueous = parse(Int, metainfo[3]) +# minerals = parse(Int, metainfo[4]) +# ntpn = parse(Int, metainfo[5]) +# +# files = get_all_qs_files(joinpath(input_dir, testdatadir)) +# data = get_chemistry_data(files) +# +# apply_functions_colwise(reference_data[1], data[1]) + +df_global_data = DataFrame() + +for dir in result_dirs + # continue if dir contains "$prefix_ref" + if occursin("$(prefix)_ref", dir) || !occursin(prefix, dir) + continue + end + + metainfo = split(dir, "_") + + has_important = length(metainfo) == 7 + + aqueous = parse(Int, metainfo[3]) + minerals = parse(Int, metainfo[4]) + ntpn = parse(Int, metainfo[5]) + + files = get_all_qs_files(joinpath(input_dir, dir)) + data = get_chemistry_data(files) + + for (iter, val) in data + realval = reference_data[iter] + + df_local = apply_functions_colwise(realval, val) + df_local[:, "Aqueous"] .= aqueous + df_local[:, "Minerals"] .= minerals + df_local[:, "iter"] .= iter + + global df_global_data = vcat(df_global_data, df_local) + end +end + +function plot_by_iteration_and_rounding(df_in::DataFrame, species::String, errtype::String) + my_symbol = Symbol(species * "_" * errtype) + + df = select(df_in, [:AM, :iter, my_symbol]) + + sort!(df, :iter) + + max_iter = maximum(df.iter) + only_last_iter = filter(row -> row.iter == max_iter, df) + sort!(only_last_iter, my_symbol, rev=true) + df[!, :AM] = CategoricalArray(df[!, :AM]) + levels!(df[!, :AM], only_last_iter[!, :AM]) + + AM_CA = CategoricalArray(only_last_iter.AM) + levels!(AM_CA, only_last_iter.AM) + + # plot + p = plot(df.iter, df[!, my_symbol], group=df.AM, + xlabel="Iteration", ylabel=errtype, title="$(errtype) $(species) vs. Iteration", + minorgrid=true, + legend=:outerright, + # yticks=[1e-7, 1e-6, 1e-5, 1e-4, 1e-3], + # ylim=(1e-7, 1e-3), + legendtitle="(Aqu, Min)", + legendcolumns=1, + legendfontsize=7, + legendtitlefontsize=7,) + + return p +end + +grouped_df = groupby(df_global_data, [:Aqueous, :Minerals, :iter]) +# Combine all columns by maximum +combine_df = combine(grouped_df, names(df_global_data) .=> maximum .=> names(df_global_data)) + +combine_df[!, :AM] = map(x -> "(" * string(x[1]) * ", " * string(x[2]) * ")", + zip(combine_df.Aqueous, combine_df.Minerals)) + +CSV.write("$output_dir/eval_dolomite_MAPE_RRMSE.csv", combine_df) + +p = plot_by_iteration_and_rounding(combine_df, "Dolomite", "MAPE") +savefig(p, "$output_dir/MAPE_Dolomite.pdf") + +p = plot_by_iteration_and_rounding(combine_df, "Calcite", "MAPE") +savefig(p, "$output_dir/MAPE_Calcite.pdf") + +p = plot_by_iteration_and_rounding(combine_df, "Mg", "MAPE") +savefig(p, "$output_dir/MAPE_Mg.pdf") + + diff --git a/eval_runtimes.jl b/eval_runtimes.jl deleted file mode 100644 index f370107..0000000 --- a/eval_runtimes.jl +++ /dev/null @@ -1,187 +0,0 @@ -using DataFrames, RCall, Statistics, Plots, Base.Threads, CSV, CategoricalArrays - -@rlibrary qs2 - -prefix = "barite_fgcs" -input_dir = "barite/" - -timing_file = "timings.qs2" -ema_file = "ema.out.csv" - -relevant_timings = ["Chemistry", "Phreeqc", "PHT_read", "PHT_write", "DHT_gather", "Interpolation", "Energy"] - -grid_size = 400 * 400 -iterations = 5000 -calculations = grid_size * iterations - -output_dir = "timings" -mkdir(output_dir) - -function read_timings(timing_file) - res = nothing - - @rput timing_file - R"res <- qs2::qs_read(timing_file)" - @rget res - - return res -end - -function read_ema(ema_file) - if (!isfile(ema_file)) - return DataFrame() - end - return CSV.read(ema_file, DataFrame) -end - -function eval_timings_interp(timings) - chemistry = timings[:chemistry] - - time_vec = [chemistry[:simtime], - sum(chemistry[:phreeqc_time]), - sum(chemistry[:interp_w]), - sum(chemistry[:interp_r]), - sum(chemistry[:interp_g]), - sum(chemistry[:interp_fc])] - - interp_df = DataFrame(Calls=chemistry[:interp_calls], - Cached=chemistry[:interp_cached]) - - return time_vec, interp_df -end - -function eval_ema(ema_df) - if (nrow(ema_df) == 0) - return 0.0 - end - only_package = filter(row -> occursin(r"package-\d+", row[:device_name]), ema_df) - return sum(only_package[!, :energy]) * 1e-6 * (1 / 3600) -end - -function eval_timings_ref(timings) - chemistry = timings[:chemistry] - - time_vec = [chemistry[:simtime], - sum(chemistry[:phreeqc_time]), - 0, 0, 0, 0] - - return time_vec -end - -function find_all_directories(input_dir, prefix) - result_dirs = readdir(input_dir, join=true) - - result_dirs = filter(x -> occursin(prefix, x), result_dirs) - - return result_dirs -end - -function workhorse_loop(dirs) - df_timings = DataFrame() - df_interp = Dict{Tuple{Int,Int},DataFrame}() - - for dir in dirs - - metainfo = split(basename(dir), "_") - - type = nothing - aqueous = 0 - minerals = 0 - - energy = eval_ema(read_ema(joinpath(dir, ema_file))) - - if (metainfo[3] == "ref") - type = "ref" - timings = read_timings(joinpath(dir, timing_file)) - time_vec = eval_timings_ref(timings) - else - aqueous = parse(Int, metainfo[3]) - minerals = parse(Int, metainfo[4]) - type = "( " * string(aqueous) * ", " * string(minerals) * " )" - - timings = read_timings(joinpath(dir, timing_file)) - time_vec, interp_df = eval_timings_interp(timings) - - df_interp[(aqueous, minerals)] = interp_df - end - - push!(time_vec, energy) - - new_df = DataFrame(relevant_timings .=> time_vec) - local_df = DataFrame(Type=type, Aqueous=aqueous, Minerals=minerals) - local_df = hcat(local_df, new_df) - append!(df_timings, local_df) - end - - return df_timings, df_interp -end - -function eval_additional_info(df, interp_dict, grid_size, iterations) - interp_full = Vector() - - for row in eachrow(df) - if (row[:Type] != "ref") - interp_count = sum(interp_dict[(row[:Aqueous], row[:Minerals])][!, :Calls]) - push!(interp_full, interp_count) - else - push!(interp_full, 0) - end - end - - calculations = grid_size * iterations - phreeqc_calls = calculations .- interp_full - - time_per_phreeqc = (df[!, :Phreeqc] ./ phreeqc_calls) - - df = hcat(df, DataFrame(Phreeqc_calls=phreeqc_calls, Time_per_Phreeqc=time_per_phreeqc, Interp_calls=interp_full)) - - return df -end - -dirs = find_all_directories("barite/", "barite_fgcs") - -df_timings, df_interp = workhorse_loop(dirs) -group = groupby(df_timings, [:Type, :Aqueous, :Minerals]) -combine_df = combine(group, - relevant_timings .=> mean .=> relevant_timings, -) - -df_timings = eval_additional_info(combine_df, df_interp, grid_size, iterations) -CSV.write("$output_dir/timings_barite.csv", df_timings) - -for (key, value) in df_interp - CSV.write("$output_dir/interp_barite_$(key[1])_$(key[2]).csv", value) -end - -# Plot - -bar(df_timings[!, :Type], df_timings[!, :Chemistry], legend=false, title="Barite Timings", ylabel="Time [s]", xlabel="Type") -savefig("$output_dir/timings_barite.pdf") - -bar(df_timings[!, :Type], df_timings[!, :Energy], legend=false, title="Barite Energy", ylabel="Energy [Wh]", xlabel="Type") -savefig("$output_dir/energy_barite.pdf") - -prefix = "dolo_inter" -input_dir = "dolomite/" - -dirs = find_all_directories("dolomite/", "dolo_inter") - -df_timings, df_interp = workhorse_loop(dirs) -group = groupby(df_timings, [:Type, :Aqueous, :Minerals]) -combine_df = combine(group, - relevant_timings .=> mean .=> relevant_timings, -) - -df_timings = eval_additional_info(combine_df, df_interp, grid_size, iterations) -CSV.write("$output_dir/timings_dolomite.csv", df_timings) - -for (key, value) in df_interp - CSV.write("$output_dir/interp_dolomite_$(key[1])_$(key[2]).csv", value) -end - -bar(df_timings[!, :Type], df_timings[!, :Chemistry], legend=false, title="Dolomite Timings", ylabel="Time [s]", xlabel="Type") -savefig("$output_dir/timings_dolomite.pdf") - -bar(df_timings[!, :Type], df_timings[!, :Energy], legend=false, title="Dolomite Energy", ylabel="Energy [Wh]", xlabel="Type") -savefig("$output_dir/energy_dolomite.pdf") - diff --git a/eval_timings.jl b/eval_timings.jl index 308abdd..f4e329f 100644 --- a/eval_timings.jl +++ b/eval_timings.jl @@ -139,7 +139,7 @@ function eval_additional_info(df, interp_dict, grid_size, iterations) end function color_from_aqueous!(df) - my_colors = palette(:default)[1:4] + my_colors = palette(:viridis, 4) df[!, :Type] = CategoricalArray(df[!, :Type])