From 2f86fb6f305cb72fb94674ee5644ce11f2676f8d Mon Sep 17 00:00:00 2001
From: rastogi <rastogi@hpc-login.hpc.cs.uni-potsdam.de>
Date: Thu, 6 Nov 2025 11:46:59 +0100
Subject: [PATCH] Enable DHT time measurement

---
 bin/dol.pqi         |   43 ++
 bin/dolo_fgcs_3.R   |  135 +++++
 bin/dolo_fgcs_3.qs2 |  Bin 0 -> 30583 bytes
 bin/phreeqc_kin.dat | 1307 +++++++++++++++++++++++++++++++++++++++++++
 bin/run_poet.sh     |   19 +
 5 files changed, 1504 insertions(+)
 create mode 100644 bin/dol.pqi
 create mode 100644 bin/dolo_fgcs_3.R
 create mode 100644 bin/dolo_fgcs_3.qs2
 create mode 100644 bin/phreeqc_kin.dat
 create mode 100644 bin/run_poet.sh

diff --git a/bin/dol.pqi b/bin/dol.pqi
new file mode 100644
index 000000000..30a6674d7
--- /dev/null
+++ b/bin/dol.pqi
@@ -0,0 +1,43 @@
+SOLUTION 1
+    units	mol/kgw
+    water	1
+    temperature	25
+    pH	7
+    pe	4
+PURE 1
+    Calcite 0.0 1
+END
+
+RUN_CELLS 
+    -cells 1
+
+COPY solution 1 2
+
+PURE 2
+    O2g -0.1675 10
+KINETICS 2
+    Calcite
+    -m      0.000207
+    -parms  0.05
+    -tol    1e-10
+    Dolomite
+    -m      0.0
+    -parms  0.005
+    -tol    1e-10
+END
+
+SOLUTION 3
+    units	mol/kgw
+    water 1
+    temp 25 
+    Mg 0.001
+    Cl 0.002
+END
+
+SOLUTION 4
+    units mol/kgw 
+    water 1
+    temp 25
+    Mg 0.002
+    Cl 0.004
+END
diff --git a/bin/dolo_fgcs_3.R b/bin/dolo_fgcs_3.R
new file mode 100644
index 000000000..eb57e65bb
--- /dev/null
+++ b/bin/dolo_fgcs_3.R
@@ -0,0 +1,135 @@
+rows <- 400
+cols <- 400
+
+grid_def <- matrix(2, nrow = rows, ncol = cols)
+
+# Define grid configuration for POET model
+grid_setup <- list(
+    pqc_in_file = "./dolo_fgcs.pqi",
+    pqc_db_file = "./phreeqc_kin.dat", # Path to the database file for Phreeqc
+    grid_def = grid_def, # Definition of the grid, containing IDs according to the Phreeqc input script
+    grid_size = c(5, 5), # Size of the grid in meters
+    constant_cells = c() # IDs of cells with constant concentration
+)
+
+bound_def_we <- list(
+    "type" = rep("constant", rows),
+    "sol_id" = rep(1, rows),
+    "cell" = seq(1, rows)
+)
+
+bound_def_ns <- list(
+    "type" = rep("constant", cols),
+    "sol_id" = rep(1, cols),
+    "cell" = seq(1, cols)
+)
+
+diffusion_setup <- list(
+    boundaries = list(
+        "W" = bound_def_we,
+        "E" = bound_def_we,
+        "N" = bound_def_ns,
+        "S" = bound_def_ns
+    ),
+    inner_boundaries = list(
+        "row" = floor(rows / 2),
+        "col" = floor(cols / 2),
+        "sol_id" = c(3)
+    ),
+    alpha_x = 1e-6,
+    alpha_y = 1e-6
+)
+
+check_sign_cal_dol_dht <- function(old, new) {
+    if ((old["Calcite"] == 0) != (new["Calcite"] == 0)) {
+        return(TRUE)
+    }
+    if ((old["Dolomite"] == 0) != (new["Dolomite"] == 0)) {
+        return(TRUE)
+    }
+    return(FALSE)
+}
+
+check_sign_cal_dol_interp <- function(to_interp, data_set) {
+    dht_species <- c(
+        "H" = 3,
+        "O" = 3,
+        "C" = 6,
+        "Ca" = 6,
+        "Cl" = 3,
+        "Mg" = 5,
+        "Calcite" = 4,
+        "Dolomite" = 4
+    )
+    data_set <- as.data.frame(do.call(rbind, data_set), check.names = FALSE, optional = TRUE)
+    names(data_set) <- names(dht_species)
+    cal <- (data_set$Calcite == 0) == (to_interp["Calcite"] == 0)
+    dol <- (data_set$Dolomite == 0) == (to_interp["Dolomite"] == 0)
+
+    cal_dol_same_sig <- cal == dol
+    return(rev(which(!cal_dol_same_sig)))
+}
+
+check_neg_cal_dol <- function(result) {
+    neg_sign <- (result["Calcite"] < 0) || (result["Dolomite"] < 0)
+    return(neg_sign)
+}
+
+# Optional when using Interpolation (example with less key species and custom
+# significant digits)
+
+pht_species <- c(
+    "C"  = 3,
+    "Ca" = 3,
+    "Mg" = 3,
+    "Cl" = 3,
+    "Calcite" = 3,
+    "Dolomite" = 3
+)
+
+
+dht_species <- c(
+        "H" = 3,
+        "O" = 3,
+        "C" = 6,
+        "Ca" = 6,
+        "Cl" = 3,
+        "Mg" = 5,
+        "Calcite" = 4,
+        "Dolomite" = 4)
+
+chemistry_setup <- list(
+    dht_species = dht_species,
+    pht_species = pht_species,
+    hooks = list(
+        dht_fill = check_sign_cal_dol_dht,
+        interp_pre = check_sign_cal_dol_interp,
+        interp_post = check_neg_cal_dol
+    )
+)
+
+# Define a setup list for simulation configuration
+setup <- list(
+    Grid = grid_setup, # Parameters related to the grid structure
+    Diffusion = diffusion_setup, # Parameters related to the diffusion process
+    Chemistry = chemistry_setup # Parameters related to the chemistry process
+)
+
+iterations <- 15000
+dt <- 200
+checkpoint_interval <- 100
+control_interval <- 100
+mape_threshold <- rep(0.1, 13)
+mape_threshold[5] <- 1 #Charge
+out_save <- seq(1000, iterations, by = 1000)
+#out_save = c(seq(1, 10), seq(10, 100, by= 10), seq(200, iterations, by=100))
+
+
+list(
+    timesteps = rep(dt, iterations),
+    store_result = TRUE,
+    out_save = out_save,
+    checkpoint_interval = checkpoint_interval,
+    control_interval = control_interval,
+    mape_threshold = mape_threshold
+)
\ No newline at end of file
diff --git a/bin/dolo_fgcs_3.qs2 b/bin/dolo_fgcs_3.qs2
new file mode 100644
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HcmV?d00001

diff --git a/bin/phreeqc_kin.dat b/bin/phreeqc_kin.dat
new file mode 100644
index 000000000..01d5bf516
--- /dev/null
+++ b/bin/phreeqc_kin.dat
@@ -0,0 +1,1307 @@
+### This is the standard "phreeqc.dat" stripped of EXCHANGE and
+### SURFACE and with the RATES for Calcite and Dolomite to use with
+### RedModRphree
+
+### Time-stamp: "Last modified 2023-05-23 10:35:56 mluebke"
+
+# PHREEQC.DAT for calculating pressure dependence of reactions, with
+#   molal volumina of aqueous species and of minerals, and
+#   critical temperatures and pressures of gases used in Peng-Robinson's EOS.
+# Details are given at the end of this file.
+
+SOLUTION_MASTER_SPECIES
+#
+#element	species	alk	gfw_formula	element_gfw
+#
+H		H+	-1.0	H		1.008
+H(0)		H2	0	H
+H(1)		H+	-1.0	0
+E		e-	0	0.0		0
+O		H2O	0	O		16.0
+O(0)		O2	0	O
+O(-2)		H2O	0	0
+Ca		Ca+2	0	Ca		40.08
+Mg		Mg+2	0	Mg		24.312
+Na		Na+	0	Na		22.9898
+K		K+	0	K		39.102
+Fe		Fe+2	0	Fe		55.847
+Fe(+2)		Fe+2	0	Fe
+Fe(+3)		Fe+3	-2.0	Fe
+Mn		Mn+2	0	Mn		54.938
+Mn(+2)		Mn+2	0	Mn
+Mn(+3)		Mn+3	0	Mn
+Al		Al+3	0	Al		26.9815
+Ba		Ba+2	0	Ba		137.34
+Sr		Sr+2	0	Sr		87.62
+Si		H4SiO4	0	SiO2		28.0843
+Cl		Cl-	0	Cl		35.453
+C		CO3-2	2.0	HCO3		12.0111
+C(+4)		CO3-2	2.0	HCO3
+C(-4)		CH4	0	CH4
+Alkalinity	CO3-2	1.0	Ca0.5(CO3)0.5	50.05
+S		SO4-2	0	SO4		32.064
+S(6)		SO4-2	0	SO4
+S(-2)		HS-	1.0	S
+N		NO3-	0	N		14.0067
+N(+5)		NO3-	0	N
+N(+3)		NO2-	0	N
+N(0)		N2	0	N
+N(-3)	        NH4+	0	N		14.0067
+#Amm		AmmH+	0	AmmH		17.0
+B		H3BO3	0	B		10.81
+P		PO4-3	2.0	P		30.9738
+F		F-	0	F		18.9984
+Li		Li+	0	Li		6.939
+Br		Br-	0	Br		79.904
+Zn		Zn+2	0	Zn		65.37
+Cd		Cd+2	0	Cd		112.4
+Pb		Pb+2	0	Pb		207.19
+Cu		Cu+2	0	Cu		63.546
+Cu(+2)		Cu+2	0	Cu
+Cu(+1)		Cu+1	0	Cu
+# redox-uncoupled gases
+Hdg		Hdg	0	Hdg		2.016 # H2 gas
+Oxg		Oxg	0	Oxg		32 # O2 gas
+Mtg		Mtg	0	Mtg		16.032 # CH4 gas
+Sg		H2Sg	1.0	H2Sg		34.08
+Ntg		Ntg	0	Ntg		28.0134 # N2 gas
+
+SOLUTION_SPECIES
+H+ = H+
+	-gamma	9.0	0
+	-dw	 9.31e-9
+e- = e-
+H2O = H2O
+Ca+2 = Ca+2
+	-gamma	5.0	0.1650
+	-dw	 0.793e-9
+	-Vm  -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1 # ref. 1
+Mg+2 = Mg+2
+	-gamma	5.5	0.20
+	-dw	 0.705e-9
+	-Vm  -1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1 # ref. 1
+Na+ = Na+
+	-gamma	4.0	 0.075
+	-gamma	4.08 0.082 # halite solubility
+	-dw	 1.33e-9
+	-Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566 # ref. 1
+# for calculating densities (rho) when I > 3...
+	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45
+K+ = K+
+	-gamma	3.5	0.015
+	-dw	 1.96e-9
+	-Vm  3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1 # ref. 1
+Fe+2 = Fe+2
+	-gamma	6.0	0
+	-dw	 0.719e-9
+	-Vm  -0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1 # ref. 1
+Mn+2 = Mn+2
+	-gamma	6.0	0
+	-dw	 0.688e-9
+	-Vm  -1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118 # ref. 2
+Al+3 = Al+3
+	-gamma	9.0	0
+	-dw	 0.559e-9
+	-Vm   -2.28  -17.1  10.9  -2.07  2.87  9  0  0  5.5e-3  1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353.
+Ba+2 = Ba+2
+	-gamma  5.0  0
+	-gamma	4.0  0.153 # Barite solubility
+	-dw 0.848e-9
+	-Vm  2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1 # ref. 1
+Sr+2 = Sr+2
+	-gamma	5.260	0.121
+	-dw	 0.794e-9
+	-Vm  -1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97 # ref. 1
+H4SiO4 = H4SiO4
+	-dw	 1.10e-9
+	-Vm  10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
+Cl- = Cl-
+	-gamma	3.5	  0.015
+	-gamma	3.63  0.017 # cf. pitzer.dat
+	-dw	 2.03e-9
+	-Vm  4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1 # ref. 1
+CO3-2 = CO3-2
+	-gamma	5.4	0
+	-dw	 0.955e-9
+	-Vm  5.95  0  0  -5.67  6.85  0  1.37  106  -0.0343  1 # ref. 1
+SO4-2 = SO4-2
+	-gamma	5.0	-0.04
+	-dw	 1.07e-9
+	-Vm  8.0  2.3  -46.04  6.245  3.82  0  0  0  0  1 # ref. 1
+NO3- = NO3-
+	-gamma	3.0	0
+	-dw	 1.9e-9
+	-Vm  6.32  6.78  0  -3.06  0.346  0  0.93  0  -0.012  1 # ref. 1
+#AmmH+ = AmmH+
+#	-gamma	2.5	0
+#	-dw	 1.98e-9
+#	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1 # ref. 1
+H3BO3 = H3BO3
+	-dw	1.1e-9
+	-Vm 7.0643  8.8547  3.5844  -3.1451 -.2000  # supcrt
+PO4-3 = PO4-3
+	-gamma	4.0	0
+	-dw	 0.612e-9
+	-Vm   1.24  -9.07  9.31  -2.4  5.61  0  0  0  -1.41e-2  1 # ref. 2
+F- = F-
+	-gamma	3.5	0
+	-dw	 1.46e-9
+	-Vm   0.928  1.36  6.27  -2.84  1.84  0  0  -0.318  0  1 # ref. 2
+Li+ = Li+
+	-gamma	6.0	0
+	-dw	 1.03e-9
+	-Vm  -0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
+Br- = Br-
+	-gamma	3.0	0
+	-dw	 2.01e-9
+	-Vm   6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1 # ref. 2
+Zn+2 = Zn+2
+	-gamma	5.0	0
+	-dw	 0.715e-9
+	-Vm  -1.96  -10.4  14.3  -2.35  1.46  5  -1.43  24  1.67e-2  1.11 # ref. 2
+Cd+2 = Cd+2
+	-dw	 0.717e-9
+	-Vm   1.63  -10.7  1.01  -2.34  1.47  5  0  0  0  1 # ref. 2
+Pb+2 = Pb+2
+	-dw	 0.945e-9
+	-Vm  -.0051  -7.7939  8.8134  -2.4568  1.0788 4.5 # supcrt
+Cu+2 = Cu+2
+	-gamma	6.0	0
+	-dw	 0.733e-9
+	-Vm   -1.13  -10.5  7.29  -2.35  1.61  6  9.78e-2  0  3.42e-3  1 # ref. 2
+# redox-uncoupled gases
+Hdg = Hdg # H2
+	-dw	 5.13e-9
+	-Vm 6.52  0.78  0.12 # supcrt
+Oxg = Oxg # O2
+	-dw	 2.35e-9
+	-Vm  5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
+Mtg = Mtg # CH4
+	-dw	 1.85e-9
+	-Vm 7.7 # CH4 solubility, 25-100C, 1-700atm
+Ntg = Ntg # N2
+	-dw	 1.96e-9
+	-Vm 7 # Pray et al., 1952, IEC 44. 1146
+H2Sg = H2Sg # H2S
+	-dw	 2.1e-9
+	-Vm  7.81  2.96  -0.46 # supcrt
+# aqueous species
+H2O = OH- + H+
+	-analytic  293.29227  0.1360833  -10576.913  -123.73158  0  -6.996455e-5
+	-gamma	3.5	0
+	-dw	 5.27e-9
+	-Vm  -9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1
+2 H2O = O2 + 4 H+ + 4 e-
+	-log_k	-86.08
+	-delta_h 134.79 kcal
+	-dw	 2.35e-9
+	-Vm  5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
+2 H+ + 2 e- = H2
+	-log_k	-3.15
+	-delta_h -1.759 kcal
+	-dw	 5.13e-9
+	-Vm 6.52  0.78  0.12 # supcrt
+CO3-2 + H+ = HCO3-
+	-log_k	10.329
+	-delta_h -3.561	kcal
+	-analytic	107.8871	0.03252849	-5151.79	-38.92561	563713.9
+	-gamma	5.4	0
+	-dw	 1.18e-9
+	-Vm  8.472  0  -11.5  0  1.56  0  0  146  3.16e-3  1 # ref. 1
+CO3-2 + 2 H+ = CO2 + H2O
+	-log_k	16.681
+	-delta_h -5.738	kcal
+	-analytic	464.1965	0.09344813	-26986.16	-165.75951	2248628.9
+	-dw	 1.92e-9
+	-Vm  20.85  -46.93  -79.0  27.9  -0.193 # ref. 1
+CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
+	-log_k	41.071
+	-delta_h -61.039 kcal
+	-dw	 1.85e-9
+	-Vm 7.7
+SO4-2 + H+ = HSO4-
+	-log_k	1.988
+	-delta_h 3.85	kcal
+	-analytic	-56.889	0.006473	2307.9	19.8858
+	-dw	 1.33e-9
+	-Vm 8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1 # ref. 1
+HS- = S-2 + H+
+	-log_k	-12.918
+	-delta_h 12.1	kcal
+	-gamma	5.0	0
+	-dw	 0.731e-9
+SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O
+	-log_k	33.65
+	-delta_h -60.140 kcal
+	-gamma	3.5	0
+	-dw	 1.73e-9
+	-Vm  5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
+HS- + H+ = H2S
+	-log_k	6.994
+	-delta_h -5.30	kcal
+	-analytical  -11.17  0.02386  3279.0
+	-dw	 2.1e-9
+	-Vm  7.81  2.96  -0.46 # supcrt
+H2Sg = HSg- + H+
+	-log_k	-6.994
+	-delta_h 5.30	kcal
+	-analytical  11.17  -0.02386  -3279.0
+	-dw	 2.1e-9
+	-Vm  5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
+NO3- + 2 H+ + 2 e- = NO2- + H2O
+	-log_k	28.570
+	-delta_h -43.760 kcal
+	-gamma	3.0	0
+	-dw	 1.91e-9
+	-Vm  5.5864  5.8590  3.4472  -3.0212  1.1847 # supcrt
+2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
+	-log_k	207.08
+	-delta_h -312.130	kcal
+	-dw	 1.96e-9
+	-Vm 7 # Pray et al., 1952, IEC 44. 1146
+NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
+	-log_k	119.077
+	-delta_h -187.055	kcal	
+	-gamma	2.5	0
+	-dw	 1.98e-9
+	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1 # ref. 1
+#AmmH+ = AmmH+
+#	-gamma	2.5	0.0
+#	-dw	 1.98e-9
+#	-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1 # supcrt modified		
+NH4+ = NH3 + H+
+	-log_k	-9.252
+	-delta_h 12.48	kcal
+	-analytic  0.6322  -0.001225  -2835.76
+	-dw	 2.28e-9
+	-Vm   6.69  2.8  3.58  -2.88  1.43 # ref. 2
+#AmmH+ = Amm + H+
+#	-log_k	-9.252
+#	-delta_h 12.48	kcal
+#	-analytic  0.6322  -0.001225  -2835.76
+#	-dw	 2.28e-9
+#	-Vm   6.69  2.8  3.58  -2.88  1.43 # ref. 2
+NH4+ + SO4-2 = NH4SO4-
+	log_k	1.11	
+	-Vm   14.0  0  -35.2  0  0  0  12.3  0  -0.141  1 # ref. 2
+#AmmH+ + SO4-2 = AmmHSO4-
+#	-log_k	1.11
+#	-Vm   14.0  0  -35.2  0  0  0  12.3  0  -0.141  1 # ref. 2
+H3BO3 = H2BO3- + H+
+	-log_k	-9.24
+	-delta_h 3.224	kcal
+H3BO3 + F- = BF(OH)3-
+	-log_k	-0.4
+	-delta_h 1.850	kcal
+H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O
+	-log_k	7.63
+	-delta_h 1.618	kcal
+H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O
+	-log_k	13.67
+	-delta_h -1.614	kcal
+H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O
+	-log_k	20.28
+	-delta_h -1.846	kcal
+PO4-3 + H+ = HPO4-2
+	-log_k	12.346
+	-delta_h -3.530	kcal
+	-gamma	5.0	0
+	-dw	0.69e-9
+	-Vm   3.52  1.09  8.39  -2.82  3.34  0  0  0  0  1 # ref. 2
+PO4-3 + 2 H+ = H2PO4-
+	-log_k	19.553
+	-delta_h -4.520	kcal
+	-gamma	5.4	0
+	-dw	 0.846e-9
+	-Vm   5.58  8.06  12.2  -3.11  1.3  0  0  0  1.62e-2  1 # ref. 2
+PO4-3 + 3H+ = H3PO4
+	log_k	21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3
+	delta_h	-10.1	kJ
+	-Vm   7.47  12.4  6.29  -3.29  0 # ref. 2
+H+ + F- = HF
+	-log_k	3.18
+	-delta_h 3.18	kcal
+	-analytic	-2.033	0.012645	429.01
+	-Vm  3.4753  .7042  5.4732  -2.8081  -.0007 # supcrt
+H+ + 2 F- = HF2-
+	-log_k	3.76
+	-delta_h 4.550	kcal
+	-Vm  5.2263  4.9797  3.7928  -2.9849  1.2934 # supcrt
+Ca+2 + H2O = CaOH+ + H+
+	-log_k	-12.78
+Ca+2 + CO3-2 = CaCO3
+	-log_k	3.224
+	-delta_h 3.545	kcal
+	-analytic	-1228.732	-0.299440	35512.75	485.818
+	-dw 4.46e-10	# complexes: calc'd with the Pikal formula
+	-Vm  -.2430  -8.3748  9.0417  -2.4328  -.0300 # supcrt
+Ca+2 + CO3-2 + H+ = CaHCO3+
+	-log_k	11.435
+	-delta_h -0.871	kcal
+	-analytic	1317.0071	0.34546894	-39916.84	-517.70761	563713.9
+	-gamma	6.0	0
+	-dw 5.06e-10
+	-Vm  3.1911  .0104  5.7459  -2.7794  .3084 5.4 # supcrt
+Ca+2 + SO4-2 = CaSO4
+	-log_k	2.25
+	-delta_h 1.325	kcal
+	-dw 4.71e-10
+	-Vm  2.7910  -.9666  6.1300  -2.7390  -.0010 # supcrt
+Ca+2 + HSO4- = CaHSO4+
+	-log_k	  1.08
+Ca+2 + PO4-3 = CaPO4-
+	-log_k	6.459
+	-delta_h 3.10	kcal
+	-gamma  5.4  0.0 
+Ca+2 + HPO4-2 = CaHPO4
+	-log_k	2.739
+	-delta_h 3.3 kcal
+Ca+2 + H2PO4- = CaH2PO4+
+	-log_k	1.408
+	-delta_h 3.4 kcal
+	-gamma  5.4  0.0 
+# Ca+2 + F- = CaF+
+	# -log_k	0.94
+	# -delta_h 4.120	kcal
+	# -gamma  5.5  0.0 
+	# -Vm  .9846  -5.3773  7.8635  -2.5567  .6911 5.5 # supcrt
+Mg+2 + H2O = MgOH+ + H+
+	-log_k	-11.44
+	-delta_h 15.952 kcal
+	-gamma	6.5	0
+Mg+2 + CO3-2 = MgCO3
+	-log_k	2.98
+	-delta_h 2.713	kcal
+	-analytic	0.9910	0.00667
+	-dw 4.21e-10
+	-Vm  -.5837  -9.2067  9.3687  -2.3984  -.0300 # supcrt
+Mg+2 + H+ + CO3-2 = MgHCO3+
+	-log_k	11.399
+	-delta_h -2.771	kcal
+	-analytic	48.6721	0.03252849	-2614.335	-18.00263	563713.9
+	-gamma	4.0	0
+	-dw 4.78e-10
+	-Vm  2.7171  -1.1469  6.2008  -2.7316  .5985 4 # supcrt
+Mg+2 + SO4-2 = MgSO4
+	-log_k	2.37
+	-delta_h 4.550	kcal
+	-dw 4.45e-10
+	-Vm  2.4  -0.97  6.1  -2.74  # est'd
+Mg+2 + PO4-3 = MgPO4-
+	-log_k	6.589
+	-delta_h 3.10	kcal
+	-gamma	5.4	0
+Mg+2 + HPO4-2 = MgHPO4
+	-log_k	2.87
+	-delta_h 3.3 kcal
+Mg+2 + H2PO4- = MgH2PO4+
+	-log_k	1.513
+	-delta_h 3.4 kcal
+	-gamma	5.4	0
+Mg+2 + F- = MgF+
+	-log_k	1.82
+	-delta_h 3.20	kcal
+	-gamma	4.5	0
+	-Vm  .6494  -6.1958  8.1852  -2.5229  .9706 4.5 # supcrt
+Na+ + OH- = NaOH
+	-log_k	-10 # remove this complex
+Na+ + CO3-2 = NaCO3-
+	-log_k	1.27
+	-delta_h 8.91 kcal
+	-dw 5.85e-10
+	-Vm  3.89  -8.23e-4  20  -9.44  3.02  9.05e-3  3.07  0  0.0233  1 # ref. 1
+Na+ + HCO3- = NaHCO3
+	-log_k  -0.25
+	-delta_h  -1 kcal
+	-dw 6.73e-10
+	-Vm  0.431 # ref. 1
+Na+ + SO4-2 = NaSO4-
+	-log_k	0.7
+	-delta_h 1.120	kcal
+	-gamma	5.4	0
+	-dw 6.18e-10
+	-Vm  1e-5  16.4  -0.0678  -1.05  4.14  0  6.86  0  0.0242  0.53 # ref. 1
+Na+ + HPO4-2 = NaHPO4-
+	-log_k	0.29
+	-gamma	5.4	0
+	-Vm    5.2  8.1  13  -3  0.9  0  0  1.62e-2  1 # ref. 2
+Na+ + F- = NaF
+	-log_k	-0.24
+	-Vm  2.7483  -1.0708  6.1709  -2.7347  -.030 # supcrt
+K+ + SO4-2 = KSO4-
+	-log_k	0.85
+	-delta_h 2.250	kcal
+	-analytical  3.106  0.0  -673.6
+	-gamma	5.4	0
+	-dw 7.46e-10
+	-Vm  6.8  7.06 3.0   -2.07  1.1  0  0  0  0  1 # ref. 1
+K+ + HPO4-2 = KHPO4-
+	-log_k	0.29
+	-gamma	5.4	0
+	-Vm   5.4  8.1  19  -3.1  0.7  0  0  0  1.62e-2  1 # ref. 2
+Fe+2 + H2O = FeOH+ + H+
+	-log_k	-9.5
+	-delta_h 13.20	kcal
+	-gamma	5.0	0
+Fe+2 + 3H2O = Fe(OH)3- + 3H+ 
+	-log_k -31.0
+	-delta_h 30.3 kcal
+	-gamma  5.0 0
+Fe+2 + Cl- = FeCl+
+	-log_k	0.14
+Fe+2 + CO3-2 = FeCO3
+	-log_k	4.38
+Fe+2 + HCO3- = FeHCO3+
+	-log_k	2.0
+Fe+2 + SO4-2 = FeSO4
+	-log_k	2.25
+	-delta_h 3.230	kcal
+	-Vm   -13  0  123 # ref. 2
+Fe+2 + HSO4- = FeHSO4+
+	-log_k	1.08
+Fe+2 + 2HS- = Fe(HS)2
+	-log_k	8.95
+Fe+2 + 3HS- = Fe(HS)3-
+	-log_k	10.987
+Fe+2 + HPO4-2 = FeHPO4
+	-log_k	3.6
+Fe+2 + H2PO4- = FeH2PO4+
+	-log_k	2.7
+	-gamma	5.4	0
+Fe+2 + F- = FeF+
+	-log_k	1.0
+Fe+2 = Fe+3 + e-
+	-log_k	-13.02
+	-delta_h 9.680	kcal
+	-gamma	9.0	0
+Fe+3 + H2O = FeOH+2 + H+
+	-log_k	-2.19
+	-delta_h 10.4	kcal
+	-gamma	5.0	0
+Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
+	-log_k	-5.67
+	-delta_h 17.1	kcal
+	-gamma	5.4	0
+Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
+	-log_k	-12.56
+	-delta_h 24.8	kcal
+Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
+	-log_k	-21.6
+	-delta_h 31.9	kcal
+	-gamma	5.4	0
+Fe+2 + 2H2O = Fe(OH)2 + 2H+ 
+	-log_k  -20.57
+	-delta_h 28.565 kcal  
+2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+
+	-log_k	-2.95
+	-delta_h 13.5	kcal
+3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+
+	-log_k	-6.3
+	-delta_h 14.3	kcal
+Fe+3 + Cl- = FeCl+2
+	-log_k	1.48
+	-delta_h 5.6	kcal
+	-gamma	5.0	0
+Fe+3 + 2 Cl- = FeCl2+
+	-log_k	2.13
+	-gamma	5.0	0
+Fe+3 + 3 Cl- = FeCl3
+	-log_k	1.13
+Fe+3 + SO4-2 = FeSO4+
+	-log_k	4.04
+	-delta_h 3.91	kcal
+	-gamma	5.0	0
+Fe+3 + HSO4- = FeHSO4+2
+	-log_k	2.48
+Fe+3 + 2 SO4-2 = Fe(SO4)2-
+	-log_k	5.38
+	-delta_h 4.60	kcal
+Fe+3 + HPO4-2 = FeHPO4+
+	-log_k	5.43
+	-delta_h 5.76	kcal
+	-gamma	5.0	0
+Fe+3 + H2PO4- = FeH2PO4+2
+	-log_k	5.43
+	-gamma	5.4	0
+Fe+3 + F- = FeF+2
+	-log_k	6.2
+	-delta_h 2.7	kcal
+	-gamma	5.0	0
+Fe+3 + 2 F- = FeF2+
+	-log_k	10.8
+	-delta_h 4.8	kcal
+	-gamma	5.0	0
+Fe+3 + 3 F- = FeF3
+	-log_k	14.0
+	-delta_h 5.4	kcal
+Mn+2 + H2O = MnOH+ + H+
+	-log_k	-10.59
+	-delta_h 14.40	kcal
+	-gamma	5.0	0
+Mn+2 + 3H2O = Mn(OH)3- + 3H+ 
+	-log_k  -34.8
+	-gamma	5.0	0
+Mn+2 + Cl- = MnCl+
+	-log_k	0.61
+	-gamma	5.0	0
+	-Vm   7.25  -1.08  -25.8  -2.73  3.99  5  0  0  0  1 # ref. 2
+Mn+2 + 2 Cl- = MnCl2
+	-log_k	0.25
+	-Vm   1e-5  0  144 # ref. 2
+Mn+2 + 3 Cl- = MnCl3-
+	-log_k	-0.31
+	-gamma	5.0	0
+	-Vm   11.8  0  0  0  2.4  0  0  0  3.6e-2  1 # ref. 2
+Mn+2 + CO3-2 = MnCO3
+	-log_k	4.9
+Mn+2 + HCO3- = MnHCO3+
+	-log_k	1.95
+	-gamma	5.0	0
+Mn+2 + SO4-2 = MnSO4
+	-log_k	2.25
+	-delta_h 3.370	kcal
+	-Vm  -1.31  -1.83  62.3  -2.7 # ref. 2
+Mn+2 + 2 NO3- = Mn(NO3)2
+	-log_k	0.6
+	-delta_h -0.396	kcal
+	-Vm  6.16  0  29.4  0  0.9 # ref. 2
+Mn+2 + F- = MnF+
+	-log_k	0.84
+	-gamma	5.0	0
+Mn+2 = Mn+3 + e-
+	-log_k	-25.51
+	-delta_h 25.80	kcal
+	-gamma	9.0	0
+Al+3 + H2O = AlOH+2 + H+
+	-log_k	-5.0
+	-delta_h 11.49	kcal
+	-analytic	-38.253	0.0	-656.27	14.327
+	-gamma	5.4	0
+	-Vm   -1.46  -11.4  10.2  -2.31  1.67  5.4  0  0  0  1  # ref. 2 and Barta and Hepler, 1986, Can. J. Chem. 64, 353.
+Al+3 + 2 H2O = Al(OH)2+ + 2 H+
+	-log_k	-10.1
+	-delta_h 26.90	kcal
+	-gamma	5.4	0
+	-analytic	88.50	0.0	-9391.6	-27.121
+Al+3 + 3 H2O = Al(OH)3 + 3 H+
+	-log_k	-16.9
+	-delta_h 39.89	kcal
+	-analytic	226.374	0.0	-18247.8	-73.597
+Al+3 + 4 H2O = Al(OH)4- + 4 H+
+	-log_k	-22.7
+	-delta_h 42.30	kcal
+	-analytic	51.578	0.0	-11168.9	-14.865
+	-gamma	4.5	0
+Al+3 + SO4-2 = AlSO4+
+	-log_k	3.5
+	-delta_h 2.29 kcal
+	-gamma	4.5	0
+Al+3 + 2SO4-2 = Al(SO4)2-
+	-log_k	5.0
+	-delta_h 3.11 kcal
+	-gamma	4.5	0
+Al+3 + HSO4- = AlHSO4+2
+	-log_k	0.46
+Al+3 + F- = AlF+2
+	-log_k	7.0
+	-delta_h 1.060	kcal
+	-gamma	5.4	0
+Al+3 + 2 F- = AlF2+
+	-log_k	12.7
+	-delta_h 1.980	kcal
+	-gamma	5.4	0
+Al+3 + 3 F- = AlF3
+	-log_k	16.8
+	-delta_h 2.160	kcal
+Al+3 + 4 F- = AlF4-
+	-log_k	19.4
+	-delta_h 2.20	kcal
+	-gamma	4.5	0
+# Al+3 + 5 F- = AlF5-2
+	# log_k	20.6
+	# delta_h 1.840	kcal
+# Al+3 + 6 F- = AlF6-3
+	# log_k	20.6
+	# delta_h -1.670	kcal
+H4SiO4 = H3SiO4- + H+
+	-log_k	-9.83
+	-delta_h 6.12	kcal
+	-analytic	-302.3724	-0.050698	15669.69	108.18466	-1119669.0
+	-gamma	4	0
+	-Vm  7.94  1.0881  5.3224  -2.8240  1.4767 # supcrt + H2O in a1
+H4SiO4 = H2SiO4-2 + 2 H+
+	-log_k	-23.0
+	-delta_h 17.6	kcal
+	-analytic	-294.0184	-0.072650	11204.49	108.18466	-1119669.0
+	-gamma	5.4	0
+H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O
+	-log_k	30.18
+	-delta_h -16.260	kcal
+	-gamma	5.0	0
+	-Vm  8.5311  13.0492  .6211  -3.3185  2.7716 # supcrt
+Ba+2 + H2O = BaOH+ + H+
+	-log_k	-13.47
+	-gamma	5.0	0
+Ba+2 + CO3-2 = BaCO3
+	-log_k	2.71
+	-delta_h 3.55	kcal
+	-analytic	0.113	0.008721
+	-Vm  .2907  -7.0717  8.5295  -2.4867  -.0300 # supcrt
+Ba+2 + HCO3- = BaHCO3+
+	-log_k	0.982
+	-delta_h 5.56 kcal
+	-analytic	-3.0938	0.013669
+Ba+2 + SO4-2 = BaSO4
+	-log_k	2.7
+Sr+2 + H2O = SrOH+ + H+
+	-log_k	-13.29
+	-gamma	5.0	0
+Sr+2 + CO3-2 + H+ = SrHCO3+
+	-log_k	11.509
+	-delta_h 2.489	kcal
+	-analytic	104.6391	0.04739549	-5151.79	-38.92561	563713.9
+	-gamma	5.4	0
+Sr+2 + CO3-2 = SrCO3
+	-log_k	2.81
+	-delta_h 5.22	kcal
+	-analytic	-1.019	0.012826
+	-Vm  -.1787  -8.2177  8.9799  -2.4393  -.0300 # supcrt
+Sr+2 + SO4-2 = SrSO4
+	-log_k	2.29
+	-delta_h 2.08	kcal
+	-Vm  6.7910  -.9666  6.1300  -2.7390  -.0010 # celestite solubility
+Li+ + SO4-2 = LiSO4-
+	-log_k	0.64
+	-gamma	5.0	0
+Cu+2 + e- = Cu+
+	-log_k	2.72
+	-delta_h 1.65	kcal
+	-gamma	2.5	0
+Cu+ + 2Cl- = CuCl2-
+	-log_k	  5.50
+	-delta_h -0.42 kcal
+	-gamma  4.0  0
+Cu+ + 3Cl- = CuCl3-2
+	-log_k	  5.70
+	-delta_h 0.26 kcal
+	-gamma  5.0  0.0  
+Cu+2 + CO3-2 = CuCO3 
+	-log_k	  6.73
+Cu+2 + 2CO3-2 = Cu(CO3)2-2 
+	-log_k	  9.83
+Cu+2 + HCO3- = CuHCO3+
+	-log_k	  2.7	
+Cu+2 + Cl- = CuCl+ 
+	-log_k	  0.43
+	-delta_h 8.65 kcal
+	-gamma  4.0  0
+	-Vm   -4.19  0  30.4  0  0  4  0  0  1.94e-2  1 # ref. 2
+Cu+2 + 2Cl- = CuCl2 
+	-log_k	  0.16
+	-delta_h 10.56 kcal
+	-Vm   26.8  0  -136 # ref. 2
+Cu+2 + 3Cl- = CuCl3-
+	-log_k	  -2.29
+	-delta_h 13.69 kcal
+	-gamma  4.0  0
+Cu+2 + 4Cl- = CuCl4-2
+	-log_k	  -4.59
+	-delta_h 17.78 kcal
+	-gamma  5.0  0
+Cu+2 + F- = CuF+ 
+	-log_k	  1.26
+	-delta_h 1.62 kcal
+Cu+2 + H2O = CuOH+ + H+
+	-log_k	-8.0
+	-gamma	4.0	0
+Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
+	-log_k	-13.68
+Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
+	-log_k	-26.9
+Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
+	-log_k	-39.6
+2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ 
+	-log_k  -10.359
+	-delta_h 17.539 kcal
+	-analytical  2.497  0.0  -3833.0
+Cu+2 + SO4-2 = CuSO4
+	-log_k	2.31
+	-delta_h 1.220	kcal
+	-Vm   5.21  0  -14.6 # ref. 2
+Cu+2 + 3HS- = Cu(HS)3-
+	-log_k  25.9
+Zn+2 + H2O = ZnOH+ + H+
+	-log_k	-8.96
+	-delta_h 13.4 kcal
+Zn+2 + 2 H2O = Zn(OH)2 + 2 H+
+	-log_k	-16.9
+Zn+2 + 3 H2O = Zn(OH)3- + 3 H+
+	-log_k	-28.4
+Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+
+	-log_k	-41.2
+Zn+2 + Cl- = ZnCl+
+	-log_k	0.43
+	-delta_h 7.79 kcal
+	-gamma  4.0  0
+	-Vm   14.8  -3.91  -105.7  -2.62  0.203  4  0  0  -5.05e-2  1 # ref. 2
+Zn+2 + 2 Cl- = ZnCl2
+	-log_k	0.45
+	-delta_h 8.5 kcal
+	-Vm   -10.1  4.57  241  -2.97  -1e-3 # ref. 2
+Zn+2 + 3Cl- = ZnCl3-
+	-log_k	0.5
+	-delta_h 9.56 kcal
+	-gamma  4.0  0
+	-Vm   0.772  15.5  -0.349  -3.42  1.25  0  -7.77  0  0  1 # ref. 2 
+Zn+2 + 4Cl- = ZnCl4-2
+	-log_k	0.2
+	-delta_h 10.96 kcal
+	-gamma  5.0  0
+	-Vm   28.42  28  -5.26  -3.94  2.67  0  0  0  4.62e-2 1 # ref. 2
+Zn+2 + H2O + Cl- = ZnOHCl + H+ 
+	-log_k  -7.48  
+Zn+2 + 2HS- = Zn(HS)2
+	-log_k  14.94
+Zn+2 + 3HS- = Zn(HS)3-
+	-log_k  16.1  
+Zn+2 + CO3-2 = ZnCO3
+	-log_k	5.3
+Zn+2 + 2CO3-2 = Zn(CO3)2-2
+	-log_k	9.63
+Zn+2 + HCO3- = ZnHCO3+
+	-log_k	2.1
+Zn+2 + SO4-2 = ZnSO4
+	-log_k	2.37
+	-delta_h 1.36 kcal
+	-Vm   2.51  0  18.8 # ref. 2
+Zn+2 + 2SO4-2 = Zn(SO4)2-2
+	-log_k	3.28
+	-Vm    10.9  0  -98.7  0  0  0  24  0 -0.236  1 # ref. 2
+Zn+2 + Br- = ZnBr+ 
+	-log_k  -0.58
+Zn+2 + 2Br- = ZnBr2
+	-log_k  -0.98	
+Zn+2 + F- = ZnF+ 
+	-log_k  1.15
+	-delta_h 2.22 kcal
+Cd+2 + H2O = CdOH+ + H+
+	-log_k	-10.08
+	-delta_h 13.1 kcal
+Cd+2 + 2 H2O = Cd(OH)2 + 2 H+
+	-log_k	-20.35
+Cd+2 + 3 H2O = Cd(OH)3- + 3 H+
+	-log_k	-33.3
+Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+
+	-log_k	-47.35
+2Cd+2 + H2O = Cd2OH+3 + H+ 
+	-log_k  -9.39
+	-delta_h 10.9 kcal
+Cd+2 + H2O + Cl- = CdOHCl + H+ 
+	-log_k  -7.404
+	-delta_h 4.355 kcal
+Cd+2 + NO3- = CdNO3+
+	-log_k  0.4
+	-delta_h -5.2 kcal
+	-Vm   5.95  0  -1.11  0  2.67  7  0  0  1.53e-2  1 # ref. 2
+Cd+2 + Cl- = CdCl+
+	-log_k	1.98
+	-delta_h 0.59 kcal
+	-Vm   5.69  0  -30.2  0  0  6  0  0  0.112  1 # ref. 2
+Cd+2 + 2 Cl- = CdCl2
+	-log_k	2.6
+	-delta_h 1.24 kcal
+	-Vm   5.53 # ref. 2
+Cd+2 + 3 Cl- = CdCl3-
+	-log_k	2.4
+	-delta_h 3.9 kcal
+	-Vm   4.6  0  83.9  0  0  0  0  0  0  1 # ref. 2
+Cd+2 + CO3-2 = CdCO3
+	-log_k	2.9
+Cd+2 + 2CO3-2 = Cd(CO3)2-2
+	-log_k	6.4
+Cd+2 + HCO3- = CdHCO3+
+	-log_k	1.5
+Cd+2 + SO4-2 = CdSO4
+	-log_k	2.46
+	-delta_h 1.08 kcal
+	-Vm   10.4  0  57.9 # ref. 2
+Cd+2 + 2SO4-2 = Cd(SO4)2-2
+	-log_k	3.5
+	-Vm   -6.29  0  -93  0  9.5  7  0  0  0  1 # ref. 2
+Cd+2 + Br- = CdBr+ 
+	-log_k  2.17
+	-delta_h -0.81 kcal
+Cd+2 + 2Br- = CdBr2
+	-log_k  2.9
+Cd+2 + F- = CdF+ 
+	-log_k  1.1
+Cd+2 + 2F- = CdF2
+	-log_k  1.5  
+Cd+2 + HS- = CdHS+ 
+	-log_k  10.17
+Cd+2 + 2HS- = Cd(HS)2 
+	-log_k  16.53
+Cd+2 + 3HS- = Cd(HS)3-
+	-log_k  18.71
+Cd+2 + 4HS- = Cd(HS)4-2
+	-log_k  20.9  
+Pb+2 + H2O = PbOH+ + H+
+	-log_k	-7.71
+Pb+2 + 2 H2O = Pb(OH)2 + 2 H+
+	-log_k	-17.12
+Pb+2 + 3 H2O = Pb(OH)3- + 3 H+
+	-log_k	-28.06
+Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+
+	-log_k	-39.7
+2 Pb+2 + H2O = Pb2OH+3 + H+
+	-log_k	-6.36
+Pb+2 + Cl- = PbCl+
+	-log_k	1.6
+	-delta_h 4.38 kcal
+	-Vm  2.8934  -.7165  6.0316  -2.7494  .1281 6 # supcrt
+Pb+2 + 2 Cl- = PbCl2
+	-log_k	1.8
+	-delta_h 1.08 kcal
+	-Vm  6.5402  8.1879  2.5318  -3.1175  -.0300 # supcrt
+Pb+2 + 3 Cl- = PbCl3-
+	-log_k	1.7
+	-delta_h 2.17 kcal
+	-Vm  11.0396  19.1743  -1.7863  -3.5717  .7356 # supcrt
+Pb+2 + 4 Cl- = PbCl4-2
+	-log_k	1.38
+	-delta_h 3.53 kcal
+	-Vm  16.4150  32.2997  -6.9452  -4.1143  2.3118 # supcrt
+Pb+2 + CO3-2 = PbCO3
+	-log_k	7.24
+Pb+2 + 2 CO3-2 = Pb(CO3)2-2
+	-log_k	10.64
+Pb+2 + HCO3- = PbHCO3+
+	-log_k	2.9
+Pb+2 + SO4-2 = PbSO4
+	-log_k	2.75
+Pb+2 + 2 SO4-2 = Pb(SO4)2-2
+	-log_k	3.47
+Pb+2 + 2HS- = Pb(HS)2 
+	-log_k  15.27
+Pb+2 + 3HS- = Pb(HS)3-
+	-log_k  16.57
+3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ 
+	-log_k  -23.88
+	-delta_h 26.5 kcal  
+Pb+2 + NO3- = PbNO3+
+	-log_k	1.17
+Pb+2 + Br- = PbBr+ 
+	-log_k  1.77
+	-delta_h 2.88 kcal
+Pb+2 + 2Br- = PbBr2 
+	-log_k  1.44	
+Pb+2 + F- = PbF+ 
+	-log_k  1.25
+Pb+2 + 2F- = PbF2
+	-log_k  2.56
+Pb+2 + 3F- = PbF3-
+	-log_k  3.42
+Pb+2 + 4F- = PbF4-2
+	-log_k  3.1  
+
+PHASES
+Calcite
+	CaCO3 = CO3-2 + Ca+2
+	-log_k	-8.48
+	-delta_h -2.297 kcal
+	-analytic	-171.9065	-0.077993	2839.319	71.595
+	-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
+Aragonite
+	CaCO3 = CO3-2 + Ca+2
+	-log_k	-8.336
+	-delta_h -2.589 kcal
+	-analytic	-171.9773	-0.077993	2903.293	71.595
+	-Vm 34.04
+Dolomite
+	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
+	-log_k	-17.09
+	-delta_h  -9.436 kcal
+	-Vm 64.5
+Siderite
+	FeCO3 = Fe+2 + CO3-2
+	-log_k	-10.89
+	-delta_h  -2.480 kcal
+	-Vm 29.2
+Rhodochrosite
+	MnCO3 = Mn+2 + CO3-2
+	-log_k	-11.13
+	-delta_h  -1.430 kcal
+	-Vm 31.1
+Strontianite
+	SrCO3 = Sr+2 + CO3-2
+	-log_k	-9.271
+	-delta_h -0.400 kcal
+	-analytic	155.0305	0.0	-7239.594	-56.58638
+	-Vm 39.69
+Witherite
+	BaCO3 = Ba+2 + CO3-2
+	-log_k	-8.562
+	-delta_h  0.703 kcal
+	-analytic	607.642	0.121098	-20011.25	-236.4948
+	-Vm 46
+Gypsum
+	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
+	-log_k	-4.58
+	-delta_h -0.109 kcal
+	-analytic	68.2401	0.0	-3221.51	-25.0627
+	-Vm 73.9 # 172.18 / 2.33  (Vm H2O = 13.9 cm3/mol)
+Anhydrite
+	CaSO4 = Ca+2 + SO4-2
+	-log_k	-4.36
+	-delta_h -1.710 kcal
+	-analytic  84.90  0  -3135.12  -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323.
+	-Vm 46.1 # 136.14 / 2.95
+Celestite
+	SrSO4 = Sr+2 + SO4-2
+	-log_k	-6.63
+	-delta_h -4.037 kcal
+#	-analytic	-14805.9622	-2.4660924	756968.533	5436.3588	-40553604.0
+	-analytic  -7.14 6.11e-3  75 0 0 -1.79e-5  # Howell et al., 1992, JCED 37, 464.
+	-Vm 46.4
+Barite
+	BaSO4 = Ba+2 + SO4-2
+	-log_k	-9.97
+	-delta_h  6.35 kcal
+	-analytic	136.035	0.0	-7680.41	-48.595
+	-Vm 51.9
+Hydroxyapatite
+	Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
+	-log_k	 -3.421
+	-delta_h -36.155 kcal
+	-Vm 128.9
+Fluorite
+	CaF2 = Ca+2 + 2 F-
+	-log_k	-10.6
+	-delta_h   4.69 kcal
+	-analytic	66.348	0.0	-4298.2	-25.271
+	-Vm 15.7
+SiO2(a)
+	SiO2 + 2 H2O = H4SiO4
+	-log_k	-2.71
+	-delta_h  3.340 kcal
+	-analytic	-0.26	0.0	-731.0
+Chalcedony
+	SiO2 + 2 H2O = H4SiO4
+	-log_k	-3.55
+	-delta_h  4.720 kcal
+	-analytic	-0.09	0.0	-1032.0
+	-Vm 23.1
+Quartz
+	SiO2 + 2 H2O = H4SiO4
+	-log_k	-3.98
+	-delta_h  5.990 kcal
+	-analytic	0.41	0.0	-1309.0
+	-Vm 22.67
+Gibbsite
+	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+	-log_k	  8.11
+	-delta_h -22.800 kcal
+Al(OH)3(a)
+	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
+	-log_k	 10.8
+	-delta_h -26.500 kcal
+Kaolinite
+	Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3
+	-log_k	  7.435
+	-delta_h -35.300 kcal
+Albite
+	NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4
+	-log_k	-18.002
+	-delta_h 25.896 kcal
+Anorthite
+	CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4
+	-log_k	-19.714
+	-delta_h 11.580 kcal
+K-feldspar
+	KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4
+	-log_k	-20.573
+	-delta_h 30.820	kcal
+K-mica
+	KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4
+	-log_k	12.703
+	-delta_h -59.376 kcal
+Chlorite(14A)
+	Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O
+	-log_k	68.38
+	-delta_h -151.494 kcal
+Ca-Montmorillonite
+	Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+
+	-log_k	-45.027
+	-delta_h 58.373	kcal
+Talc
+	Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4
+	-log_k	21.399
+	-delta_h -46.352 kcal
+Illite
+	K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+
+	-log_k	-40.267
+	-delta_h 54.684 kcal
+Chrysotile
+	Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2
+	-log_k	32.2
+	-delta_h -46.800 kcal
+	-analytic	13.248	0.0	10217.1	-6.1894
+Sepiolite
+	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
+	-log_k	15.760
+	-delta_h -10.700 kcal
+Sepiolite(d)
+	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
+	-log_k	18.66
+Hematite
+	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
+	-log_k	-4.008
+	-delta_h -30.845 kcal
+Goethite
+	FeOOH + 3 H+ = Fe+3 + 2 H2O
+	-log_k	-1.0
+	-delta_h	 -14.48 kcal
+Fe(OH)3(a)
+	Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
+	-log_k	4.891
+Pyrite
+	FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
+	-log_k	-18.479
+	-delta_h 11.300 kcal
+FeS(ppt)
+	FeS + H+ = Fe+2 + HS-
+	-log_k	-3.915
+Mackinawite
+	FeS + H+ = Fe+2 + HS-
+	-log_k	-4.648
+Sulfur
+	S + 2H+ + 2e- = H2S
+	-log_k	4.882
+	-delta_h -9.5 kcal
+Vivianite
+	Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
+	-log_k	-36.0
+Pyrolusite	# H2O added for surface calc's
+	MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O
+	-log_k	41.38
+	-delta_h -65.110 kcal
+Hausmannite
+	Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O
+	-log_k	61.03
+	-delta_h -100.640 kcal
+Manganite
+	MnOOH + 3 H+ + e- = Mn+2 + 2 H2O
+	-log_k	25.34
+Pyrochroite
+	Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
+	-log_k	15.2
+Halite
+	NaCl  =  Cl- + Na+
+	log_k	  1.570
+	-delta_h  1.37
+	#-analytic -713.4616   -.1201241   37302.21    262.4583    -2106915.
+	-Vm 27.1
+Sylvite
+	KCl  = K+ + Cl-
+	log_k	   0.900
+	-delta_h  8.5
+	# -analytic     3.984     0.0	 -919.55
+	Vm 37.5
+CO2(g)
+	CO2 = CO2
+	-log_k	-1.468
+	-delta_h -4.776 kcal
+	-analytic  109.534  1.9913e-2  -6986.04  -40.83  669370
+	-T_c  304.2 # critical T, K
+	-P_c   72.86 # critical P, atm
+	-Omega 0.225 # acentric factor
+H2O(g)
+	H2O = H2O
+	-log_k  1.506; delta_h -44.03 kJ
+	-T_c  647.3
+	-P_c  217.60
+	-Omega 0.344
+	-analytic   -16.5066 -2.0013E-3  2710.7  3.7646  0 2.24E-6
+
+# Gases from LLNL...
+O2(g)
+	O2 = O2
+	-log_k   -2.8983
+	-analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
+	-T_c  154.6
+	-P_c   49.80
+	-Omega 0.021
+### MDL species added just for syntax - without parenthesis
+O2g
+        O2 = O2
+        log_k           -2.8983
+        -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e+5
+	-T_c  154.6
+	-P_c   49.80
+	-Omega 0.021
+H2(g)
+	H2 = H2
+	-log_k	   -3.1050
+	-delta_h -4.184  kJ
+	-analytic   -9.3114    4.6473e-3   -49.335    1.4341    1.2815e5
+	-T_c  33.2
+	-P_c   12.80
+	-Omega -0.225
+N2(g)
+	N2 = N2
+	-log_k		 -3.1864
+	-analytic -58.453 1.818e-3  3199  17.909 -27460
+	-T_c  126.2
+	-P_c   33.50
+	-Omega 0.039
+H2S(g)
+	H2S  =  H+ + HS-
+	-log_k	   -7.9759
+	-analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56
+	-T_c  373.2
+	-P_c  88.20
+	-Omega 0.1
+CH4(g)
+	CH4 = CH4
+	-log_k	   -2.8502
+	-analytic -24.027 4.7146e-3 372.27 6.4264 2.3362e5
+	-T_c  190.6
+	-P_c   45.40
+	-Omega 0.008
+NH3(g)
+	NH3 = NH3
+	-log_k	   1.7966
+	-analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192
+	-T_c  405.6
+	-P_c   111.3
+	-Omega 0.25
+#Amm(g)
+#	Amm = Amm
+#	-log_k	   1.7966
+#	-analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192
+#	-T_c  405.6
+#	-P_c   111.3
+#	-Omega 0.25
+# redox-uncoupled gases
+Oxg(g)
+	Oxg = Oxg
+	-analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
+	-T_c  154.6 ; -P_c   49.80 ; -Omega 0.021
+Hdg(g)
+	Hdg = Hdg
+	-analytic   -9.3114    4.6473e-3   -49.335    1.4341    1.2815e5
+	-T_c  33.2 ; -P_c   12.80 ; -Omega -0.225
+Ntg(g)
+	Ntg = Ntg
+	-analytic -58.453 1.81800e-3  3199  17.909 -27460
+	T_c  126.2 ; -P_c   33.50 ; -Omega 0.039
+Mtg(g)
+	Mtg = Mtg
+	-analytic -24.027 4.7146e-3 3.7227e2 6.4264 2.3362e5
+	-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
+H2Sg(g)
+	H2Sg  =  H+ + HSg-
+	-analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56
+	-T_c  373.2 ; -P_c  88.20 ; -Omega 0.1
+Melanterite
+	FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
+	-log_k	-2.209
+	-delta_h 4.910	kcal
+	-analytic	1.447	-0.004153	0.0	0.0	-214949.0
+Alunite
+	KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O
+	-log_k	-1.4
+	-delta_h -50.250 kcal
+Jarosite-K
+	KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2
+	-log_k	-9.21
+	-delta_h -31.280 kcal
+Zn(OH)2(e)
+	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
+	-log_k	11.5
+Smithsonite
+	ZnCO3 = Zn+2 + CO3-2
+	-log_k	-10.0
+	-delta_h -4.36	kcal
+Sphalerite
+	ZnS + H+ = Zn+2 + HS-
+	-log_k	-11.618
+	-delta_h 8.250	kcal
+Willemite	289
+	Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4
+	-log_k	15.33
+	-delta_h -33.37	kcal
+Cd(OH)2
+	Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
+	-log_k	13.65
+Otavite	315
+	CdCO3 = Cd+2 + CO3-2
+	-log_k	-12.1
+	-delta_h -0.019	kcal
+CdSiO3	328
+	CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4
+	-log_k	9.06
+	-delta_h -16.63	kcal
+CdSO4	329
+	CdSO4 = Cd+2 + SO4-2
+	-log_k	-0.1
+	-delta_h -14.74	kcal
+Cerrusite	365
+	PbCO3 = Pb+2 + CO3-2
+	-log_k	-13.13
+	-delta_h 4.86	kcal
+Anglesite	384
+	PbSO4 = Pb+2 + SO4-2
+	-log_k	-7.79
+	-delta_h 2.15	kcal
+Pb(OH)2	389
+	Pb(OH)2 + 2H+ = Pb+2 + 2H2O
+	-log_k	8.15
+	-delta_h -13.99	kcal
+
+RATES
+Calcite
+-start
+	10 moles=0
+	20 IF ((M<=0) and (SI("Calcite")<0)) then goto 200
+	30 R=8.314462 # in J*K-1*mol-1
+	40 deltaT=1/TK-1/298.15 # wird für 40°C berechnet; TK is temp in Kelvin
+	50 e=2.718282 # Eulersche Zahl
+	## mechanism 1 (acid)
+	60 Ea=14400     # Aktivierungsenergie in J/mol => 65.0 in KJ/mol
+	70 logK25=-0.3  # Reaktionskonstante 25C mol/m2/s
+	90 mech_a=(10^logK25)*(e^(-Ea/R*deltaT))*ACT("H+") ## removed exponent
+	## base term (neutral mechanism)
+	100 Ea=23500
+	110 logK25=-5.81
+	120 mech_c=(10^logK25)*(e^(-Ea/R*deltaT))
+	130 rate=mech_a+mech_c
+	140 IF (SI("Calcite")<0 AND M>0) then moles=parm(1)*rate*(1-SR("Calcite")) # dissolution
+        ## 145 IF SI("Calcite")>0 then moles=parm(1)*M*rate*(-1+SR("Calcite")) # precipitation
+	## 150 moles=parm(1)*rate*(1-SR("Calcite")) # precipitation
+	200 save moles*time
+-end
+
+Dolomite
+-start
+	10 moles=0
+	20 IF ((M<=0) and (SI("Dolomite")<0)) then goto 200
+	30 R=8.314462 # in J*K-1*mol-1
+	40 deltaT=1/TK-1/298.15 # wird für 40°C berechnet; TK is temp in Kelvin
+	50 e=2.718282 # Eulersche Zahl
+	## mechanism 1 (acid)
+	60 Ea=36100     # Aktivierungsenergie in J/mol => 65.0 in KJ/mol
+	70 logK25=-3.19  # Reaktionskonstante 25C mol/m2/s
+	90 mech_a=(10^logK25)*(e^(-Ea/R*deltaT))*ACT("H+")^0.5 ## removed exponent
+	## base term (neutral mechanism)
+	100 Ea=52200
+	110 logK25=-7.53
+	120 mech_c=(10^logK25)*(e^(-Ea/R*deltaT))
+	130 rate=mech_a+mech_c
+        ## 140 IF SI("Dolomite")<0 then moles=parm(1)*rate*(1-SR("Dolomite")) # dissolution
+        ## 140 IF SI("Dolomite")<0 then moles=parm(1)*rate*(1-SR("Dolomite")) # dissolution
+	150 moles=parm(1)*rate*(1-SR("Dolomite")) # precipitation
+	200 save moles*time
+-end
+
+END
diff --git a/bin/run_poet.sh b/bin/run_poet.sh
new file mode 100644
index 000000000..196300e7f
--- /dev/null
+++ b/bin/run_poet.sh
@@ -0,0 +1,19 @@
+#!/bin/bash
+#SBATCH --job-name=dolo_proto1_eps01
+#SBATCH --output=dolo_proto1_eps01_%j.out
+#SBATCH --error=dolo_proto1_eps01_%j.err
+#SBATCH --partition=long
+#SBATCH --nodes=6                                                    
+#SBATCH --ntasks-per-node=24 
+#SBATCH --ntasks=144                                  
+#SBATCH --exclusive
+#SBATCH --time=3-00:00:00                             
+
+
+source /etc/profile.d/modules.sh
+module purge
+module load cmake gcc openmpi
+
+#mpirun -n 144 ./poet dolo_fgcs_3.R dolo_fgcs_3.qs2 dolo_only_pqc
+mpirun -n 144 ./poet --interp dolo_fgcs_3.R dolo_fgcs_3.qs2 dolo_proto1_eps01
+#mpirun -n 144 ./poet --interp  barite_fgcs_4_new/barite_fgcs_4_new_rt.R barite_fgcs_4_new/barite_fgcs_4_new.qs2 barite
\ No newline at end of file