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https://git.gfz-potsdam.de/naaice/poet.git
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rollback implemented, triggered when MAPE exceeds epsilon
This commit is contained in:
rastogi
parent
733a13d9d9
commit
882dff4873
BIN
bin/checkpoint10.hdf5
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bin/checkpoint10.hdf5
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bin/checkpoint20.hdf5
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bin/checkpoint20.hdf5
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bin/dolo/iter_00.qs2
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bin/dolo/iter_00.qs2
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bin/dolo/iter_050.qs2
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bin/dolo/iter_050.qs2
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48
bin/dolo_fgcs.pqi
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48
bin/dolo_fgcs.pqi
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@ -0,0 +1,48 @@
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SOLUTION 1
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units mol/kgw
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water 1
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temperature 25
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pH 7
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pe 4
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PURE 1
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Calcite 0.0 1
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END
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RUN_CELLS
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-cells 1
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END
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COPY solution 1 2
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#PURE 2
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# O2g -0.1675 10
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KINETICS 2
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Calcite
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-m 0.00207
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-parms 0.05
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-tol 1e-10
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Dolomite
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-m 0.0
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-parms 0.01
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-tol 1e-10
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END
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SOLUTION 3
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units mol/kgw
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water 1
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temp 25
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Mg 0.001
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Cl 0.002
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END
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SOLUTION 4
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units mol/kgw
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water 1
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temp 25
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Mg 0.002
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Cl 0.004
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END
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RUN_CELLS
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-cells 2-4
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END
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131
bin/dolo_fgcs_3.R
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131
bin/dolo_fgcs_3.R
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rows <- 400
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cols <- 400
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grid_def <- matrix(2, nrow = rows, ncol = cols)
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# Define grid configuration for POET model
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grid_setup <- list(
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pqc_in_file = "./dolo_fgcs.pqi",
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pqc_db_file = "./phreeqc_kin.dat", # Path to the database file for Phreeqc
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grid_def = grid_def, # Definition of the grid, containing IDs according to the Phreeqc input script
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grid_size = c(5, 5), # Size of the grid in meters
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constant_cells = c() # IDs of cells with constant concentration
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)
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bound_def_we <- list(
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"type" = rep("constant", rows),
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"sol_id" = rep(1, rows),
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"cell" = seq(1, rows)
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)
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bound_def_ns <- list(
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"type" = rep("constant", cols),
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"sol_id" = rep(1, cols),
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"cell" = seq(1, cols)
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)
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diffusion_setup <- list(
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boundaries = list(
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"W" = bound_def_we,
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"E" = bound_def_we,
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"N" = bound_def_ns,
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"S" = bound_def_ns
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),
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inner_boundaries = list(
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"row" = floor(rows / 2),
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"col" = floor(cols / 2),
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"sol_id" = c(3)
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),
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alpha_x = 1e-6,
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alpha_y = 1e-6
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)
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check_sign_cal_dol_dht <- function(old, new) {
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if ((old["Calcite"] == 0) != (new["Calcite"] == 0)) {
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return(TRUE)
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}
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if ((old["Dolomite"] == 0) != (new["Dolomite"] == 0)) {
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return(TRUE)
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}
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return(FALSE)
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}
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check_sign_cal_dol_interp <- function(to_interp, data_set) {
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dht_species <- c(
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"H" = 3,
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"O" = 3,
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"C" = 6,
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"Ca" = 6,
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"Cl" = 3,
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"Mg" = 5,
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"Calcite" = 4,
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"Dolomite" = 4
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)
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data_set <- as.data.frame(do.call(rbind, data_set), check.names = FALSE, optional = TRUE)
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names(data_set) <- names(dht_species)
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cal <- (data_set$Calcite == 0) == (to_interp["Calcite"] == 0)
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dol <- (data_set$Dolomite == 0) == (to_interp["Dolomite"] == 0)
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cal_dol_same_sig <- cal == dol
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return(rev(which(!cal_dol_same_sig)))
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}
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check_neg_cal_dol <- function(result) {
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neg_sign <- (result["Calcite"] < 0) || (result["Dolomite"] < 0)
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return(neg_sign)
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}
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# Optional when using Interpolation (example with less key species and custom
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# significant digits)
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pht_species <- c(
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"C" = 3,
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"Ca" = 3,
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"Mg" = 3,
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"Cl" = 3,
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"Calcite" = 3,
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"Dolomite" = 3
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)
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dht_species <- c(
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"H" = 3,
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"O" = 3,
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"C" = 6,
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"Ca" = 6,
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"Cl" = 3,
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"Mg" = 5,
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"Calcite" = 4,
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"Dolomite" = 4)
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chemistry_setup <- list(
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dht_species = dht_species,
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pht_species = pht_species,
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hooks = list(
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dht_fill = check_sign_cal_dol_dht,
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interp_pre = check_sign_cal_dol_interp,
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interp_post = check_neg_cal_dol
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)
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)
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# Define a setup list for simulation configuration
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setup <- list(
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Grid = grid_setup, # Parameters related to the grid structure
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Diffusion = diffusion_setup, # Parameters related to the diffusion process
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Chemistry = chemistry_setup # Parameters related to the chemistry process
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)
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iterations <- 20
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dt <- 100
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control_iteration <- 10
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species_epsilon <- rep(0.001, length(dht_species))
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#out_save <- seq(50, iterations, by = 50)
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list(
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timesteps = rep(dt, iterations),
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store_result = TRUE,
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#out_save = out_save,
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control_iteration = control_iteration,
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species_epsilon = species_epsilon
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)
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BIN
bin/dolo_fgcs_3.qs2
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bin/dolo_fgcs_3.qs2
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@ -1,7 +1,7 @@
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iterations <- 100
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iterations <- 100
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dt <- 200
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dt <- 200
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control_iteration <- 10
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control_iteration <- 10
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species_epsilon <- seq(0.001, 14)
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species_epsilon <- rep(1e-6, 14)
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out_save <- seq(50, iterations, by = 50)
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out_save <- seq(50, iterations, by = 50)
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list(
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list(
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1307
bin/phreeqc_kin.dat
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1307
bin/phreeqc_kin.dat
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File diff suppressed because it is too large
Load Diff
@ -1,151 +1,76 @@
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Iteration, Species, MAPE, RRSME
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Iteration, Species, MAPE, RRSME
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0, ID, 6.95625, 0.567065
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10, ID, 0, 0
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0, H, 10.7506, 0.321891
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10, H, 2.18792e-14, 3.11625e-16
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0, O, 10.6833, 0.320578
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10, O, 0.0261378, 0.000268639
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0, Charge, 6.72019e+10, 1.98915e+10
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10, Charge, 0.0242586, 0.000249429
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0, C, 1.82297e+07, 5.35302e+06
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10, C, 4.72509e-05, 1.01573e-05
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0, Ca, 379.805, 109.274
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10, Ca, 4.7361e-05, 1.01573e-05
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0, Cl, 1.30731e+06, 3.12249e+06
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10, Cl, 13.2935, 0.180335
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0, Mg, 1.30727e+06, 3.12241e+06
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10, Mg, 14.6907, 0.277312
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0, Calcite, 11.8903, 0.34551
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10, Calcite, 2.81987e-05, 6.07374e-06
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0, Calcite_p1, 5.27625, 0.229701
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10, Calcite_p1, 0, 0
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0, Dolomite, 100, 1
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10, Dolomite, 0, 0
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0, Dolomite_p1, 5.27625, 0.229701
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10, Dolomite_p1, 0, 0
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0, O2g_eq, 5.38873, 0.229706
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10, O2g_eq, 0.0643273, 0.000661513
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0, O2g_si, 5.27625, 0.229701
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10, O2g_si, 0, 0
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0, ID, 8.08, 0.405956
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20, ID, 0, 0
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0, H, 13.5939, 0.363642
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20, H, 2.19678e-14, 3.29442e-16
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0, O, 13.5705, 0.363318
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20, O, 0.0280859, 0.000292534
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0, Charge, 4.02457e+10, 2.1846e+10
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20, Charge, 0.0233668, 0.000244248
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0, C, 4.97993e+06, 2.56055e+06
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20, C, 0.000537105, 6.41251e-05
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0, Ca, 118.297, 56.8558
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20, Ca, 0.000537197, 6.41227e-05
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0, Cl, 25377, 23205.5
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20, Cl, 7.24733, 0.177101
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0, Mg, 25377, 23205.5
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20, Mg, 7.43845, 0.196059
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0, Calcite, 17.3444, 0.454722
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20, Calcite, 0.000323255, 3.87549e-05
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0, Calcite_p1, 7.52, 0.274226
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20, Calcite_p1, 0, 0
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0, Dolomite, 100, 1
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20, Dolomite, 4.16664e-07, 6.48128e-07
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0, Dolomite_p1, 7.52, 0.274226
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20, Dolomite_p1, 0, 0
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0, O2g_eq, 7.72812, 0.274241
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20, O2g_eq, 0.0699382, 0.000728667
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0, O2g_si, 7.52, 0.274226
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20, O2g_si, 0, 0
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0, ID, 11.1113, 0.407722
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20, ID, 0, 0
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0, H, 15.9914, 0.396067
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20, H, 2.17942e-14, 3.78672e-16
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0, O, 15.977, 0.395888
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20, O, 0.0272958, 0.00028732
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0, Charge, 3.80159e+10, 2.64461e+10
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20, Charge, 0.0224743, 0.000238903
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0, C, 2.64497e+06, 1.6471e+06
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20, C, 0.000693403, 6.89355e-05
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0, Ca, 80.799, 45.1004
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20, Ca, 0.000693447, 6.89274e-05
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0, Cl, 54.2385, 19.2069
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20, Cl, 4.91228, 0.145942
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0, Mg, 54.2385, 19.2069
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20, Mg, 5.07712, 0.164729
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0, Calcite, 22.1764, 0.629237
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20, Calcite, 0.00041918, 4.19111e-05
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0, Calcite_p1, 10.7438, 0.327777
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20, Calcite_p1, 0, 0
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0, Dolomite, 100, 1
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20, Dolomite, 0.00175364, 0.00252754
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0, Dolomite_p1, 10.7438, 0.327777
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20, Dolomite_p1, 0, 0
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0, O2g_eq, 11.0267, 0.327812
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20, O2g_eq, 0.0678277, 0.000714771
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0, O2g_si, 10.7438, 0.327777
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20, O2g_si, 0, 0
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0, ID, 13.885, 0.412735
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20, ID, 0, 0
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0, H, 19.47, 0.438484
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20, H, 2.56842e-14, 4.21869e-16
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0, O, 19.4621, 0.438327
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20, O, 0.026514, 0.000282294
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0, Charge, 2.43063e+10, 1.9873e+10
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20, Charge, 0.0216724, 0.000234381
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0, C, 1.30867e+06, 1.06974e+06
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20, C, 0.000801173, 7.00726e-05
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0, Ca, 50.2849, 25.2101
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20, Ca, 0.000801423, 7.00996e-05
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0, Cl, 31.7636, 4.11168
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20, Cl, 3.63922, 0.123201
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0, Mg, 31.7636, 4.11168
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20, Mg, 3.86128, 0.144882
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0, Calcite, 27.974, 0.877967
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20, Calcite, 0.000487895, 4.31642e-05
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0, Calcite_p1, 13.675, 0.369797
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20, Calcite_p1, 0, 0
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0, Dolomite, 100, 1
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20, Dolomite, 0.00168115, 0.00101652
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0, Dolomite_p1, 13.675, 0.369797
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20, Dolomite_p1, 0, 0
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0, O2g_eq, 14.1733, 0.369879
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20, O2g_eq, 0.0657776, 0.000701359
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0, O2g_si, 13.675, 0.369797
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20, O2g_si, 0, 0
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0, ID, 17.12, 0.467386
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20, ID, 0, 0
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0, H, 21.5302, 0.461047
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20, H, 2.39005e-14, 4.35959e-16
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0, O, 21.5263, 0.460881
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20, O, 0.0257638, 0.000277486
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0, Charge, 3.86401e+10, 2.5938e+10
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20, Charge, 0.0209118, 0.000230386
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0, C, 1.78992e+06, 1.19609e+06
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20, C, 0.000836776, 6.68445e-05
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0, Ca, 60.5235, 26.1934
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20, Ca, 0.000836791, 6.68233e-05
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0, Cl, 25.5508, 1.64324
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20, Cl, 2.7374, 0.103349
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0, Mg, 25.5508, 1.64324
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20, Mg, 2.94845, 0.129046
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0, Calcite, 33.1836, 1.31935
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20, Calcite, 0.000508786, 4.10914e-05
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0, Calcite_p1, 16.805, 0.409939
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20, Calcite_p1, 0, 0
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0, Dolomite, 100, 1
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20, Dolomite, 0.000173459, 9.94268e-05
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0, Dolomite_p1, 16.805, 0.409939
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20, Dolomite_p1, 0, 0
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0, O2g_eq, 17.914, 0.410276
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20, O2g_eq, 0.06381, 0.000688484
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0, O2g_si, 16.805, 0.409939
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20, O2g_si, 0, 0
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0, ID, 20.2338, 0.542414
|
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0, H, 24.6071, 0.498266
|
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0, O, 24.5965, 0.498068
|
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0, Charge, 7.30486e+10, 4.29408e+10
|
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0, C, 2.63576e+06, 1.28868e+06
|
|
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0, Ca, 85.8119, 36.0012
|
|
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0, Cl, 28.2702, 1.3898
|
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0, Mg, 28.2702, 1.3898
|
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0, Calcite, 37.9446, 1.65495
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0, Calcite_p1, 19.6212, 0.442959
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0, Dolomite, 100, 1
|
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0, Dolomite_p1, 19.6212, 0.442959
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0, O2g_eq, 20.4653, 0.443141
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0, O2g_si, 19.6212, 0.442959
|
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0, ID, 22.64, 0.512981
|
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0, H, 26.5835, 0.544559
|
|
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0, O, 26.5937, 0.544477
|
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0, Charge, 2.32884e+10, 2.30432e+10
|
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0, C, 563829, 497083
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0, Ca, 43.2574, 16.53
|
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0, Cl, 30.0228, 1.05626
|
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0, Mg, 30.0228, 1.05626
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0, Calcite, 52.2208, 2.91508
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0, Calcite_p1, 22.395, 0.473234
|
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0, Dolomite, 100, 1
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0, Dolomite_p1, 22.395, 0.473234
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0, O2g_eq, 24.9942, 0.474601
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||||||
0, O2g_si, 22.395, 0.473234
|
|
||||||
|
|
||||||
0, ID, 25.295, 0.555045
|
|
||||||
0, H, 28.454, 0.539834
|
|
||||||
0, O, 28.4584, 0.539817
|
|
||||||
0, Charge, 6.87698e+10, 6.32776e+10
|
|
||||||
0, C, 352658, 313612
|
|
||||||
0, Ca, 71.4835, 39.6263
|
|
||||||
0, Cl, 31.4124, 2.41365
|
|
||||||
0, Mg, 31.4124, 2.41365
|
|
||||||
0, Calcite, 50.1774, 2.94726
|
|
||||||
0, Calcite_p1, 24.9275, 0.499274
|
|
||||||
0, Dolomite, 100, 1
|
|
||||||
0, Dolomite_p1, 24.9275, 0.499274
|
|
||||||
0, O2g_eq, 26.0254, 0.499577
|
|
||||||
0, O2g_si, 24.9275, 0.499274
|
|
||||||
|
|
||||||
0, ID, 27.6025, 0.588982
|
|
||||||
0, H, 30.3794, 0.594796
|
|
||||||
0, O, 30.3879, 0.594742
|
|
||||||
0, Charge, 1.03453e+11, 7.39959e+10
|
|
||||||
0, C, 719488, 1.0116e+06
|
|
||||||
0, Ca, 87.8521, 41.1368
|
|
||||||
0, Cl, 32.5071, 1.04708
|
|
||||||
0, Mg, 32.5071, 1.04708
|
|
||||||
0, Calcite, 58.4251, 3.98278
|
|
||||||
0, Calcite_p1, 27.13, 0.520865
|
|
||||||
0, Dolomite, 100, 1
|
|
||||||
0, Dolomite_p1, 27.13, 0.520865
|
|
||||||
0, O2g_eq, 30.637, 0.523121
|
|
||||||
0, O2g_si, 27.13, 0.520865
|
|
||||||
|
|
||||||
0, ID, 32.27, 0.657989
|
|
||||||
0, H, 42.1, 0.66122
|
|
||||||
0, O, 42.0933, 0.661169
|
|
||||||
0, Charge, 1.78607e+11, 1.01683e+11
|
|
||||||
0, C, 1.21472e+06, 1.5525e+06
|
|
||||||
0, Ca, 131.324, 50.8261
|
|
||||||
0, Cl, 46.4231, 0.949978
|
|
||||||
0, Mg, 46.4231, 0.949977
|
|
||||||
0, Calcite, 81.7668, 5.63658
|
|
||||||
0, Calcite_p1, 31.535, 0.56156
|
|
||||||
0, Dolomite, 100, 1
|
|
||||||
0, Dolomite_p1, 31.535, 0.56156
|
|
||||||
0, O2g_eq, 33.2615, 0.562111
|
|
||||||
0, O2g_si, 31.535, 0.56156
|
|
||||||
|
|
||||||
|
|||||||
Binary file not shown.
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45
src/poet.cpp
45
src/poet.cpp
@ -300,6 +300,35 @@ void call_master_iter_end(RInside &R, const Field &trans, const Field &chem)
|
|||||||
*global_rt_setup = R["setup"];
|
*global_rt_setup = R["setup"];
|
||||||
}
|
}
|
||||||
|
|
||||||
|
bool checkAndRollback(ChemistryModule &chem, RuntimeParameters ¶ms, uint32_t &iter)
|
||||||
|
{
|
||||||
|
for (uint32_t i = 0; i < chem.error_stats_history.size(); i++)
|
||||||
|
{
|
||||||
|
if (iter == chem.error_stats_history[i].iteration)
|
||||||
|
{
|
||||||
|
for (uint32_t j = 0; j < params.species_epsilon.size(); j++)
|
||||||
|
{
|
||||||
|
if (params.species_epsilon[j] < chem.error_stats_history[i].mape[j] && chem.error_stats_history[i].mape[j] != 0 && chem.control_iteration_counter > 1)
|
||||||
|
{
|
||||||
|
uint32_t rollback_iter = iter - params.control_iteration;
|
||||||
|
|
||||||
|
std::cout << chem.getField().GetProps()[j] << " with a MAPE value of " << chem.error_stats_history[i].mape[j] << " exceeds epsilon of "
|
||||||
|
<< params.species_epsilon[j] << "! " << std::endl;
|
||||||
|
|
||||||
|
Checkpoint_s checkpoint_read{.field = chem.getField()};
|
||||||
|
read_checkpoint("checkpoint" + std::to_string(rollback_iter) + ".hdf5", checkpoint_read);
|
||||||
|
iter = checkpoint_read.iteration;
|
||||||
|
|
||||||
|
chem.control_iteration_counter--;
|
||||||
|
|
||||||
|
return true;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
return false;
|
||||||
|
}
|
||||||
|
|
||||||
static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters ¶ms,
|
static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters ¶ms,
|
||||||
DiffusionModule &diffusion,
|
DiffusionModule &diffusion,
|
||||||
ChemistryModule &chem)
|
ChemistryModule &chem)
|
||||||
@ -441,21 +470,15 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters ¶ms,
|
|||||||
MSG("End of *coupling* iteration " + std::to_string(iter) + "/" +
|
MSG("End of *coupling* iteration " + std::to_string(iter) + "/" +
|
||||||
std::to_string(maxiter));
|
std::to_string(maxiter));
|
||||||
|
|
||||||
/*
|
if (iter % params.control_iteration == 0)
|
||||||
if (params.control_iteration_active)
|
|
||||||
{
|
{
|
||||||
std::string file_path = "checkpoint" + std::to_string(iter) + ".hdf5";
|
writeStatsToCSV(chem.error_stats_history, chem.getField().GetProps(), "stats_overview");
|
||||||
write_checkpoint(file_path,
|
|
||||||
{.field = chem.getField(), .iteration = iter});
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
if (iter % params.control_iteration == 0 && iter != 0)
|
|
||||||
{
|
|
||||||
write_checkpoint("checkpoint" + std::to_string(iter) + ".hdf5",
|
write_checkpoint("checkpoint" + std::to_string(iter) + ".hdf5",
|
||||||
{.field = chem.getField(), .iteration = iter});
|
{.field = chem.getField(), .iteration = iter});
|
||||||
|
checkAndRollback(chem, params, iter);
|
||||||
|
|
||||||
}
|
}
|
||||||
*/
|
|
||||||
// MSG();
|
// MSG();
|
||||||
} // END SIMULATION LOOP
|
} // END SIMULATION LOOP
|
||||||
|
|
||||||
@ -503,8 +526,6 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters ¶ms,
|
|||||||
|
|
||||||
chem.MasterLoopBreak();
|
chem.MasterLoopBreak();
|
||||||
|
|
||||||
writeStatsToCSV(chem.error_stats_history, chem.getField().GetProps(), "stats_overview");
|
|
||||||
|
|
||||||
return profiling;
|
return profiling;
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|||||||
Loading…
x
Reference in New Issue
Block a user