FDS Build: Update Sundials to v7.5.0

Build/Scripts/HYPRE/build_hypre.bat

@@ -1,5 +1,5 @@
 @echo off
-set LIB_TAG=v2.33.0
+set LIB_TAG=v3.0.0
 
 ::*** library and tag name are the same
 

Build/Scripts/HYPRE/build_hypre.sh

@@ -14,10 +14,10 @@ fi
 
 echo "Checking for hypre library..."
 
-if [ -d "$FIREMODELS/libs/hypre" ]; then
+if [ -d "$FIREMODELS/libs/hypre/$HYPRE_LIB_TAG" ]; then
   echo "Hypre library exists.  Skipping hypre build."
   # List all directories under $FIREMODELS/libs/hypre
-  hypre_lib_dir=$(ls -d $FIREMODELS/libs/hypre/*/)
+  hypre_lib_dir=$(ls -d $FIREMODELS/libs/hypre/$HYPRE_LIB_TAG/)
   # Extract the version part (removes the leading path)
   HYPRE_VERSION=$(basename $hypre_lib_dir)
   export HYPRE_HOME=$FIREMODELS/libs/hypre/$HYPRE_VERSION

Build/Scripts/SUNDIALS/build_sundials.bat

@@ -1,5 +1,5 @@
 @echo off
-set LIB_TAG=v6.7.0
+set LIB_TAG=v7.5.0
 
 ::*** library and tag name are the same
 
@@ -123,8 +123,8 @@ cmake ..\  ^
 -DBUILD_SHARED_LIBS=OFF ^
 -DCMAKE_INSTALL_LIBDIR="lib" ^
 -DCMAKE_MAKE_PROGRAM="%CMAKE_MAKE_PROGRAM%" ^
--DCMAKE_C_FLAGS_RELEASE="${CMAKE_C_FLAGS_RELEASE} /MT" ^
--DCMAKE_C_FLAGS_DEBUG="${CMAKE_C_FLAGS_DEBUG} /MTd"
+-DCMAKE_MSVC_RUNTIME_LIBRARY="MultiThreaded" ^
+-DSUNDIALS_LOGGING_LEVEL=0
 
 ::*** build and install sundials
 

Build/Scripts/SUNDIALS/build_sundials.sh

@@ -1,5 +1,5 @@
 #!/bin/bash
-SUNDIALS_LIB_TAG=v6.7.0
+SUNDIALS_LIB_TAG=v7.5.0
 
 CONFMAKE=$1
 CLEAN_SUNDIALS=$2
@@ -15,10 +15,10 @@ fi
 
 echo "Checking for sundials library..."
 
-if [ -d "$FIREMODELS/libs/sundials" ]; then
+if [ -d "$FIREMODELS/libs/sundials/$SUNDIALS_LIB_TAG" ]; then
   echo "Sundials library exists.  Skipping sundials build."
   # List all directories under $FIREMODELS/libs/sundials
-  sundials_lib_dir=$(ls -d $FIREMODELS/libs/sundials/*/)
+  sundials_lib_dir=$(ls -d $FIREMODELS/libs/sundials/$SUNDIALS_LIB_TAG/)
   # Extract the version part (removes the leading path)
   SUNDIALS_VERSION=$(basename $sundials_lib_dir)
   export SUNDIALS_HOME=$FIREMODELS/libs/sundials/$SUNDIALS_VERSION
@@ -47,7 +47,6 @@ if [ -d "$FIREMODELS/sundials" ]; then
   else
     echo "Your SUNDIALS repository is not up to date with the required tag: $SUNDIALS_LIB_TAG."
     echo "The FDS build requires SUNDIALS version $SUNDIALS_LIB_TAG. Please update your SUNDIALS repository."
-    exit 1
   fi 
   mkdir $FIREMODELS/sundials/BUILDDIR
   cd $FIREMODELS/sundials/BUILDDIR

Build/Scripts/SUNDIALS/confmake.sh

@@ -12,6 +12,7 @@ cmake_args=(
   -DEXAMPLES_ENABLE_F2003=OFF
   -DENABLE_OPENMP=OFF
   -DCMAKE_INSTALL_LIBDIR="lib"
+  -DSUNDIALS_LOGGING_LEVEL=0
 )
 
 # Add OSX deployment target if building for macOS

Build/makefile

@@ -11,9 +11,8 @@
 
 VPATH = ../Source
 
-# 3rd party library versions
 HYPRE_VERSION=v3.0.0
-SUNDIALS_VERSION=v6.7.0
+SUNDIALS_VERSION=v7.5.0
 
 ifeq ($(shell echo "check_quotes"),"check_quotes")
 # windows
@@ -113,8 +112,8 @@ endif # MKLROOT test
 ifdef SUNDIALS_HOME # This assumes the SUNDIALS library is available.
    FFLAGS_SUNDIALS = -DWITH_SUNDIALS ${SUNDIALS_INFO} -I"${SUNDIALS_HOME}/fortran"
    FFLAGS_SUNDIALS_WIN = -DWITH_SUNDIALS ${SUNDIALS_INFO} /I"${SUNDIALS_HOME}\fortran"
-   LFLAGS_SUNDIALS = ${SUNDIALS_HOME}/lib/libsundials_fcvode_mod.a ${SUNDIALS_HOME}/lib/libsundials_fnvecserial_mod.a ${SUNDIALS_HOME}/lib/libsundials_cvode.a
-   LFLAGS_SUNDIALS_WIN = ${SUNDIALS_HOME}\lib\sundials_fcvode_mod.lib ${SUNDIALS_HOME}\lib\sundials_fnvecserial_mod.lib ${SUNDIALS_HOME}\lib\sundials_cvode.lib  /link /NODEFAULTLIB:MSVCRTD /NODEFAULTLIB:libcmtd.lib
+   LFLAGS_SUNDIALS = ${SUNDIALS_HOME}/lib/libsundials_fcvode_mod.a ${SUNDIALS_HOME}/lib/libsundials_fnvecserial_mod.a ${SUNDIALS_HOME}/lib/libsundials_cvode.a ${SUNDIALS_HOME}/lib/libsundials_fcore_mod.a ${SUNDIALS_HOME}/lib/libsundials_core.a
+   LFLAGS_SUNDIALS_WIN = ${SUNDIALS_HOME}\lib\sundials_fcvode_mod_static.lib ${SUNDIALS_HOME}\lib\sundials_fnvecserial_mod_static.lib ${SUNDIALS_HOME}\lib\sundials_cvode_static.lib ${SUNDIALS_HOME}\lib\sundials_fcore_mod.lib ${SUNDIALS_HOME}\lib\sundials_core_static.lib /link  /NODEFAULTLIB:MSVCRTD /NODEFAULTLIB:libcmtd.lib
 endif
 
 ifdef HYPRE_HOME # This assumes the HYPRE library is available.

CMakeLists.txt

@@ -148,7 +148,7 @@ if(USE_HYPRE)
         include(FetchContent)
         # As we are not using the system hypre, we need to choose the version we
         # want
-        set(HYPRE_GIT_VERSION "2.32.0" )
+        set(HYPRE_GIT_VERSION "3.0.0" )
         FetchContent_Declare(
             HYPRE
             GIT_REPOSITORY https://github.com/hypre-space/hypre.git
@@ -186,7 +186,7 @@ if(USE_SUNDIALS)
         include(FetchContent)
         # As we are not using the system sundials, we need to choose the version
         # we want
-        set(SUNDIALS_GIT_VERSION "6.7.0")
+        set(SUNDIALS_GIT_VERSION "7.5.0")
         FetchContent_Declare(
             SUNDIALS
             GIT_REPOSITORY https://github.com/LLNL/sundials.git

Source/chem.f90

@@ -15,6 +15,7 @@ MODULE CVODE_INTERFACE
 USE TYPES
 USE CHEMCONS
 USE, INTRINSIC :: ISO_C_BINDING
+USE FSUNDIALS_CORE_MOD
 
 IMPLICIT NONE
 
@@ -44,7 +45,6 @@ MODULE CVODE_INTERFACE
 INTEGER(C_INT) FUNCTION RHSFN(TN_C, SUNVEC_Y, SUNVEC_F, C_USER_DATA) &
     RESULT(IERR) BIND(C,NAME='RHSFN')
 
-USE FSUNDIALS_NVECTOR_MOD
 
 ! CALLING VARIABLES
 REAL(C_DOUBLE), VALUE :: TN_C      ! CURRENT TIME
@@ -268,9 +268,7 @@ INTEGER(C_INT) FUNCTION JACFN(TN_C, SUNVEC_Y, SUNVEC_F, SUNMAT_J, &
  C_USER_DATA, TMP1, TMP2, TMP3) &
  RESULT(IERR) BIND(C,NAME='JACFN')
 
-USE FSUNDIALS_NVECTOR_MOD
 USE FSUNMATRIX_DENSE_MOD
-USE FSUNDIALS_MATRIX_MOD
 
 ! CALLING VARIABLES
 REAL(C_DOUBLE), VALUE :: TN_C             ! CURRENT TIME
@@ -810,13 +808,9 @@ SUBROUTINE CVODE_SERIAL(CC,ZZ_0, TMP_IN, TMP_UNMIX, PR_IN, ZETA0, TAU_MIX, CELL_
 USE CHEMCONS, ONLY: CVODE_WARNING_CELLS,CVODE_ERR_CODE_MIN,CVODE_ERR_CODE_MAX
 USE GLOBAL_CONSTANTS
 USE FCVODE_MOD                 ! FORTRAN INTERFACE TO CVODE
-USE FSUNDIALS_CONTEXT_MOD      ! FORTRAN INTERFACE TO SUNCONTEXT
 USE FNVECTOR_SERIAL_MOD        ! FORTRAN INTERFACE TO SERIAL N_VECTOR
 USE FSUNMATRIX_DENSE_MOD       ! FORTRAN INTERFACE TO DENSE SUNMATRIX
 USE FSUNLINSOL_DENSE_MOD       ! FORTRAN INTERFACE TO DENSE SUNLINEARSOLVER
-USE FSUNDIALS_LINEARSOLVER_MOD ! FORTRAN INTERFACE TO GENERIC SUNLINEARSOLVER
-USE FSUNDIALS_MATRIX_MOD       ! FORTRAN INTERFACE TO GENERIC SUNMATRIX
-USE FSUNDIALS_NVECTOR_MOD      ! FORTRAN INTERFACE TO GENERIC N_VECTOR
 
 REAL(EB), INTENT(INOUT) :: CC(N_TRACKED_SPECIES)
 REAL(EB), INTENT(IN)    :: ZZ_0(N_TRACKED_SPECIES),TMP_IN,TMP_UNMIX,PR_IN,ZETA0,TAU_MIX,CELL_MASS,TCUR,TEND
@@ -864,7 +858,7 @@ SUBROUTINE CVODE_SERIAL(CC,ZZ_0, TMP_IN, TMP_UNMIX, PR_IN, ZETA0, TAU_MIX, CELL_
 ATOLVEC_C(N_TRACKED_SPECIES+2) = 0.001_EB
 
 ! CREATE SUNDIALS CONTEXT
-IERR_C = FSUNCONTEXT_CREATE(C_NULL_PTR, SUNCTX)
+IERR_C = FSUNCONTEXT_CREATE(SUN_COMM_NULL, SUNCTX)
 
 ! CREATE SUNDIALS N_VECTOR
 SUNVEC_Y => FN_VMAKE_SERIAL(NEQ, CVEC_C, SUNCTX)
@@ -943,7 +937,7 @@ SUBROUTINE CVODE_SERIAL(CC,ZZ_0, TMP_IN, TMP_UNMIX, PR_IN, ZETA0, TAU_MIX, CELL_
 ENDIF
 
 ! SET ERROR HANDLER
-IERR_C = FCVODESETERRHANDLERFN(CVODE_MEM, C_FUNLOC(FDS_CVODE_ERR_HANDLER), C_NULL_PTR)
+IERR_C = FSUNCONTEXT_PUSHERRHANDLER(SUNCTX, C_FUNLOC(FDS_CVODE_ERR_HANDLER), C_NULL_PTR)
 IF (IERR_C /= 0) THEN
    WRITE(LU_ERR,*) 'ERROR IN FCVODESETMAXNUMSTEPS, IERR = ', IERR_C, '; HALTING'
    STOP 1
@@ -1069,21 +1063,25 @@ END SUBROUTINE CVODE_SERIAL
 !> \param FUNC_NAME The functio name where error occured send by CVODE
 !> \param MESSAGE The error message
 !> \param USER_DATA User data, not used in FDS.
-SUBROUTINE FDS_CVODE_ERR_HANDLER( ERR_CODE, MOD_NAME, FUNC_NAME, MESSAGE, USER_DATA) &
+SUBROUTINE FDS_CVODE_ERR_HANDLER(LINE, FUNC_NAME, FILE_NAME, MESSAGE, ERR_CODE, USER_DATA, CTX) &
    BIND(C,NAME='FDS_CVODE_ERR_HANDLER')
-INTEGER(C_INT), VALUE :: ERR_CODE
-CHARACTER(KIND=C_CHAR),DIMENSION(*),INTENT(IN) :: MOD_NAME
-CHARACTER(KIND=C_CHAR),DIMENSION(*),INTENT(IN) :: FUNC_NAME
-CHARACTER(KIND=C_CHAR),DIMENSION(*),INTENT(IN) :: MESSAGE
-TYPE(C_PTR), VALUE    :: USER_DATA        ! USER-DEFINED DATA
+
+INTEGER(C_INT),     VALUE :: LINE
+CHARACTER(KIND=C_CHAR),DIMENSION(*),INTENT(IN):: FUNC_NAME
+CHARACTER(KIND=C_CHAR),DIMENSION(*),INTENT(IN):: FILE_NAME
+CHARACTER(KIND=C_CHAR),DIMENSION(*),INTENT(IN):: MESSAGE
+INTEGER(C_INT),     VALUE :: ERR_CODE
+TYPE(C_PTR),        VALUE :: USER_DATA
+TYPE(C_PTR),        VALUE :: CTX       ! SUNCONTEXT POINTER
+
 CHARACTER(LEN=200) :: TEMP_STRING
 LOGICAL :: FOUND_NULL
 INTEGER :: J
 
-
 IF (DEBUG) THEN
    WRITE(LU_ERR,'(A, E18.8)')" WARN: CVODE message at CFD time. CUR_CFD_TIME=", CUR_CFD_TIME
    WRITE(LU_ERR,*) '  CVODE CODE   : ', ERR_CODE
+   WRITE(LU_ERR,*) '  LINE NUMBER  : ', LINE
 
    ! Print Message
    FOUND_NULL = .FALSE.
@@ -1104,14 +1102,14 @@ SUBROUTINE FDS_CVODE_ERR_HANDLER( ERR_CODE, MOD_NAME, FUNC_NAME, MESSAGE, USER_D
    TEMP_STRING = ''
    J = 1
    DO WHILE (.NOT. FOUND_NULL)
-       IF (MOD_NAME(J) == C_NULL_CHAR) THEN
+       IF (FILE_NAME(J) == C_NULL_CHAR) THEN
            FOUND_NULL = .TRUE.
        ELSE
-           TEMP_STRING(J:J) = MOD_NAME(J)
+           TEMP_STRING(J:J) = FILE_NAME(J)
            J = J + 1
        END IF
    END DO
-   WRITE(LU_ERR,*) '  MODULE       : ', TRIM(TEMP_STRING)
+   WRITE(LU_ERR,*) '  FILE NAME       : ', TRIM(TEMP_STRING)
 
    ! Print func name
    FOUND_NULL = .FALSE.
@@ -1128,6 +1126,7 @@ SUBROUTINE FDS_CVODE_ERR_HANDLER( ERR_CODE, MOD_NAME, FUNC_NAME, MESSAGE, USER_D
    WRITE(LU_ERR,*) '  FUNCTION     : ', TRIM(TEMP_STRING)
 
    IF (.NOT. C_ASSOCIATED(USER_DATA)) WRITE(LU_ERR,*)" NO USER_DATA IS PROVIDED"
+   IF (.NOT. C_ASSOCIATED(CTX)) WRITE(LU_ERR,*)" SUNCONTEXT IS NOT VALID"
 ENDIF
 
 END SUBROUTINE FDS_CVODE_ERR_HANDLER

Utilities/Python/FDS_verification_script.py

@@ -10,9 +10,6 @@
 print("Using:", fdsplotlib.__file__)
 # Scripts to run prior to dataplot
 
-# print("ignition_delay...");   runpy.run_path("./scripts/cantera_ignition_delay.py", run_name="__main__")
-# print("reaction_rates...");   runpy.run_path("./scripts/cantera_reaction_rates.py", run_name="__main__")
-# print("turbulent_batch_reactor...");   runpy.run_path("./scripts/cantera_turbulent_batch_reactor.py", run_name="__main__")
 print("ashrae_7...");                            runpy.run_path("./scripts/ashrae_7.py", run_name="__main__")
 print('burke_schumann...');                      runpy.run_path("./scripts/burke_schumann.py", run_name="__main__")
 print('cat_propane_depo...');                    runpy.run_path("./scripts/cat_propane_depo.py", run_name="__main__")

Utilities/Python/scripts/cantera_ignition_delay.py

@@ -1,3 +1,7 @@
+"""
+This script calculates ignition delays of different chamical mechanisms using Cantera.
+This script creates the cantera_ignition_delay.csv file under Verification/Chemistry folder.
+"""
 import numpy as np
 import time
 import os

Utilities/Python/scripts/cantera_reaction_rates.py

@@ -1,3 +1,7 @@
+"""
+This script calculates reaction rates using Cantera to validate the FDS Chemistry implementation for two-three steps mechanisms.
+This script creates the <caseName>_soln.csv file under Verification/Species folder.
+"""
 import numpy as np
 import os
 import cantera as ct
@@ -61,7 +65,7 @@ def calc_reaction_rate(mechanismFile, T0, P0, Y0, tstart, tend, dt, caseName, co
     stateArrReduced = stateArr[::writeInterval]
     columnNames = ['Time'] + gas.species_names  + ['Temperature'] + ['Pressure'] 
     csvdata = pd.DataFrame(stateArrReduced, columns=columnNames)
-    # save_csv_file(Species_DIR+caseName+"_soln.csv",csvdata)
+    save_csv_file(Species_DIR+caseName+"_soln.csv",csvdata)
 
 
 

Utilities/Python/scripts/cantera_turbulent_batch_reactor.py

@@ -1,9 +1,6 @@
 """
-McDermott
-21 May 2024
-
-Turbulent Batch Reactor (TBR) model
-Constant-pressure, adiabatic kinetics simulation.
+Turbulent batch reactor script using Cantera to validate the FDS turbulence batch reactor model implementation.
+This script creates the <caseName>_soln.csv file under Verification/Chemistry folder.
 """
 
 import sys