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PreprocLevels.log
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------------------------------------------------------------------------------------------
CoarseAIR: Coarse-Grained Quasi-Classical Trajectories
------------------------------------------------------------------------------------------
Nb of Nodes = 1
Nb of Processors = 1
-----------------------
Loading CoarseAIR modulefile
-----------------------
COARSEAIR_LIBRARY_NAME = coarseair
COARSEAIR_VERSION = 1.1
COARSEAIR_BUILD_CONFIG = coarseair-1.1-release-gnu-10.2.0
COARSEAIR_SOURCE_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/coarseair
COARSEAIR_BUILD_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/build/coarseair-1.1-release-gnu-10.2.0
COARSEAIR_INSTALL_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/install/coarseair-1.1-release-gnu-10.2.0
COARSEAIR_EXECUTABLE_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/install/coarseair-1.1-release-gnu-10.2.0/bin
COARSEAIR_CMAKE_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/install/coarseair-1.1-release-gnu-10.2.0/cmake
COARSEAIR_LIBRARY_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/install/coarseair-1.1-release-gnu-10.2.0/lib
COARSEAIR_MODULES_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/install/coarseair-1.1-release-gnu-10.2.0/mod
COARSEAIR_DTB_DIR =
-----------------------
-----------------------
Paths:
-----------------------
Working directory = /Users/sventuri/WORKSPACE//SurQCT/Test_CoarseAIR/
Input directory = /Users/sventuri/WORKSPACE//SurQCT/Test_CoarseAIR//Input_10000/
CoarseAIR Input file = /Users/sventuri/WORKSPACE//SurQCT/Test_CoarseAIR//Input_10000//CoarseAIR.inp
CoarseAIR .sh directory = /Users/sventuri/WORKSPACE//CoarseAIR/coarseair/scripts/executing
Output directory = /Users/sventuri/WORKSPACE//SurQCT/Test_CoarseAIR/Test_10000/
-----------------------
[CoarseAIR]: Calling LoadReadBashInput
[ReadBashInput]:
[ReadBashInput]: -----------------------
[ReadBashInput]: Input Variables:
[ReadBashInput]: -----------------------
[ReadBashInput]: System = O3
[ReadBashInput]:
[ReadBashInput]: TranFlg = 1
[ReadBashInput]: Translational Temperature Specific. CoarseAIR will compute Rates!
[ReadBashInput]: NTran = 1
[ReadBashInput]: Tran_vec = 10000.0
[ReadBashInput]: NTint = 1
[ReadBashInput]:
[ReadBashInput]: NMolecules = 1
[ReadBashInput]: Molecule1 = O2
[ReadBashInput]: Mthd1 = State-Specific
[ReadBashInput]: VarA1 = 0
[ReadBashInput]: VarB1 = 1
[ReadBashInput]: VarC1 = 0
[ReadBashInput]: MinLevel1 = 0
[ReadBashInput]: MaxLevel1 = 1
[ReadBashInput]:
[ReadBashInput]: Generatig Energy Levels? = 0
[ReadBashInput]: Preprocessing Levels? = 1
[ReadBashInput]: Running Trajectories? = 0
[ReadBashInput]: Postprocessing Trajectories? = 0
[ReadBashInput]: Splitting PESs? = 0
[ReadBashInput]: Nb of PESs = 9
[ReadBashInput]: Starting Index for Stochastic PESs = 1
[ReadBashInput]:
[ReadBashInput]: -----------------------
[CoarseAIR]
[CoarseAIR]: === Translational Temperature = 10000.0 ============================
[CoarseAIR]: Calling LoadPreprocLevels
[PreprocLevels]: Preprocessing Levels. Command: coarseair-preproclevels.x
[PreprocLevels]: Done with PreprocLevels
[CoarseAIR]: Found 6115 Levels for Molecule 1
[CoarseAIR]: ========================================================================
[CoarseAIR]: ============================================================================
[CoarseAIR]: Done with CoarseAIR. Total RunTime = 1s
------------------------------------------------------------------------------------------
CoarseAIR: Coarse-Grained Quasi-Classical Trajectories
------------------------------------------------------------------------------------------
Nb of Nodes = 1
Nb of Processors = 1
-----------------------
Loading CoarseAIR modulefile
-----------------------
COARSEAIR_LIBRARY_NAME = coarseair
COARSEAIR_VERSION = 1.1
COARSEAIR_BUILD_CONFIG = coarseair-1.1-release-gnu-10.2.0
COARSEAIR_SOURCE_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/coarseair
COARSEAIR_BUILD_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/build/coarseair-1.1-release-gnu-10.2.0
COARSEAIR_INSTALL_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/install/coarseair-1.1-release-gnu-10.2.0
COARSEAIR_EXECUTABLE_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/install/coarseair-1.1-release-gnu-10.2.0/bin
COARSEAIR_CMAKE_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/install/coarseair-1.1-release-gnu-10.2.0/cmake
COARSEAIR_LIBRARY_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/install/coarseair-1.1-release-gnu-10.2.0/lib
COARSEAIR_MODULES_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/install/coarseair-1.1-release-gnu-10.2.0/mod
COARSEAIR_DTB_DIR =
-----------------------
-----------------------
Paths:
-----------------------
Working directory = /Users/sventuri/WORKSPACE//SurQCT/Test_CoarseAIR/
Input directory = /Users/sventuri/WORKSPACE//SurQCT/Test_CoarseAIR//Input_10000/
CoarseAIR Input file = /Users/sventuri/WORKSPACE//SurQCT/Test_CoarseAIR//Input_10000//CoarseAIR.inp
CoarseAIR .sh directory = /Users/sventuri/WORKSPACE//CoarseAIR/coarseair/scripts/executing
Output directory = /Users/sventuri/WORKSPACE//SurQCT/Test_CoarseAIR/Test_10000/
-----------------------
[CoarseAIR]: Calling LoadReadBashInput
[ReadBashInput]:
[ReadBashInput]: -----------------------
[ReadBashInput]: Input Variables:
[ReadBashInput]: -----------------------
[ReadBashInput]: System = O3
[ReadBashInput]:
[ReadBashInput]: TranFlg = 1
[ReadBashInput]: Translational Temperature Specific. CoarseAIR will compute Rates!
[ReadBashInput]: NTran = 1
[ReadBashInput]: Tran_vec = 10000.0
[ReadBashInput]: NTint = 1
[ReadBashInput]:
[ReadBashInput]: NMolecules = 1
[ReadBashInput]: Molecule1 = O2
[ReadBashInput]: Mthd1 = State-Specific
[ReadBashInput]: VarA1 = 0
[ReadBashInput]: VarB1 = 1
[ReadBashInput]: VarC1 = 0
[ReadBashInput]: MinLevel1 = 0
[ReadBashInput]: MaxLevel1 = 1
[ReadBashInput]:
[ReadBashInput]: Generatig Energy Levels? = 0
[ReadBashInput]: Preprocessing Levels? = 1
[ReadBashInput]: Running Trajectories? = 0
[ReadBashInput]: Postprocessing Trajectories? = 0
[ReadBashInput]: Splitting PESs? = 0
[ReadBashInput]: Nb of PESs = 9
[ReadBashInput]: Starting Index for Stochastic PESs = 1
[ReadBashInput]:
[ReadBashInput]: -----------------------
[CoarseAIR]
[CoarseAIR]: === Translational Temperature = 10000.0 ============================
[CoarseAIR]: Calling LoadPreprocLevels
[PreprocLevels]: Preprocessing Levels. Command: coarseair-preproclevels.x
[PreprocLevels]: Done with PreprocLevels
[CoarseAIR]: Found 6115 Levels for Molecule 1
[CoarseAIR]: ========================================================================
[CoarseAIR]: ============================================================================
[CoarseAIR]: Done with CoarseAIR. Total RunTime = 2s
------------------------------------------------------------------------------------------
CoarseAIR: Coarse-Grained Quasi-Classical Trajectories
------------------------------------------------------------------------------------------
Nb of Nodes = 1
Nb of Processors = 1
-----------------------
Loading CoarseAIR modulefile
-----------------------
COARSEAIR_LIBRARY_NAME = coarseair
COARSEAIR_VERSION = 1.1
COARSEAIR_BUILD_CONFIG = coarseair-1.1-release-gnu-10.2.0
COARSEAIR_SOURCE_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/coarseair
COARSEAIR_BUILD_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/build/coarseair-1.1-release-gnu-10.2.0
COARSEAIR_INSTALL_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/install/coarseair-1.1-release-gnu-10.2.0
COARSEAIR_EXECUTABLE_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/install/coarseair-1.1-release-gnu-10.2.0/bin
COARSEAIR_CMAKE_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/install/coarseair-1.1-release-gnu-10.2.0/cmake
COARSEAIR_LIBRARY_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/install/coarseair-1.1-release-gnu-10.2.0/lib
COARSEAIR_MODULES_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/install/coarseair-1.1-release-gnu-10.2.0/mod
COARSEAIR_DTB_DIR =
-----------------------
-----------------------
Paths:
-----------------------
Working directory = /Users/sventuri/WORKSPACE//SurQCT/Test_CoarseAIR/
Input directory = /Users/sventuri/WORKSPACE//SurQCT/Test_CoarseAIR//Input_10000/
CoarseAIR Input file = /Users/sventuri/WORKSPACE//SurQCT/Test_CoarseAIR//Input_10000//CoarseAIR.inp
CoarseAIR .sh directory = /Users/sventuri/WORKSPACE//CoarseAIR/coarseair/scripts/executing
Output directory = /Users/sventuri/WORKSPACE//SurQCT/Test_CoarseAIR/Test_10000/
-----------------------
[CoarseAIR]: Calling LoadReadBashInput
[ReadBashInput]:
[ReadBashInput]: -----------------------
[ReadBashInput]: Input Variables:
[ReadBashInput]: -----------------------
[ReadBashInput]: System = O3
[ReadBashInput]:
[ReadBashInput]: TranFlg = 1
[ReadBashInput]: Translational Temperature Specific. CoarseAIR will compute Rates!
[ReadBashInput]: NTran = 1
[ReadBashInput]: Tran_vec = 10000.0
[ReadBashInput]: NTint = 1
[ReadBashInput]:
[ReadBashInput]: NMolecules = 1
[ReadBashInput]: Molecule1 = O2
[ReadBashInput]: Mthd1 = State-Specific
[ReadBashInput]: VarA1 = 0
[ReadBashInput]: VarB1 = 1
[ReadBashInput]: VarC1 = 0
[ReadBashInput]: MinLevel1 = 0
[ReadBashInput]: MaxLevel1 = 1
[ReadBashInput]:
[ReadBashInput]: Generatig Energy Levels? = 0
[ReadBashInput]: Preprocessing Levels? = 1
[ReadBashInput]: Running Trajectories? = 0
[ReadBashInput]: Postprocessing Trajectories? = 0
[ReadBashInput]: Splitting PESs? = 0
[ReadBashInput]: Nb of PESs = 9
[ReadBashInput]: Starting Index for Stochastic PESs = 1
[ReadBashInput]:
[ReadBashInput]: -----------------------
[CoarseAIR]
[CoarseAIR]: === Translational Temperature = 10000.0 ============================
[CoarseAIR]: Calling LoadPreprocLevels
[PreprocLevels]: Preprocessing Levels. Command: coarseair-preproclevels.x
[PreprocLevels]: Done with PreprocLevels
[CoarseAIR]: Found 6115 Levels for Molecule 1
[CoarseAIR]: ========================================================================
[CoarseAIR]: ============================================================================
[CoarseAIR]: Done with CoarseAIR. Total RunTime = 1s
------------------------------------------------------------------------------------------
CoarseAIR: Coarse-Grained Quasi-Classical Trajectories
------------------------------------------------------------------------------------------
Nb of Nodes = 1
Nb of Processors = 1
-----------------------
Loading CoarseAIR modulefile
-----------------------
COARSEAIR_LIBRARY_NAME = coarseair
COARSEAIR_VERSION = 1.1
COARSEAIR_BUILD_CONFIG = coarseair-1.1-release-gnu-10.2.0
COARSEAIR_SOURCE_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/coarseair
COARSEAIR_BUILD_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/build/coarseair-1.1-release-gnu-10.2.0
COARSEAIR_INSTALL_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/install/coarseair-1.1-release-gnu-10.2.0
COARSEAIR_EXECUTABLE_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/install/coarseair-1.1-release-gnu-10.2.0/bin
COARSEAIR_CMAKE_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/install/coarseair-1.1-release-gnu-10.2.0/cmake
COARSEAIR_LIBRARY_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/install/coarseair-1.1-release-gnu-10.2.0/lib
COARSEAIR_MODULES_DIR = /Users/sventuri/WORKSPACE//CoarseAIR/install/coarseair-1.1-release-gnu-10.2.0/mod
COARSEAIR_DTB_DIR =
-----------------------
-----------------------
Paths:
-----------------------
Working directory = /Users/sventuri/WORKSPACE//SurQCT/Test_CoarseAIR/
Input directory = /Users/sventuri/WORKSPACE//SurQCT/Test_CoarseAIR//Input_10000/
CoarseAIR Input file = /Users/sventuri/WORKSPACE//SurQCT/Test_CoarseAIR//Input_10000//CoarseAIR.inp
CoarseAIR .sh directory = /Users/sventuri/WORKSPACE//CoarseAIR/coarseair/scripts/executing
Output directory = /Users/sventuri/WORKSPACE//SurQCT/Test_CoarseAIR/Test_10000/
-----------------------
[CoarseAIR]: Calling LoadReadBashInput
[ReadBashInput]:
[ReadBashInput]: -----------------------
[ReadBashInput]: Input Variables:
[ReadBashInput]: -----------------------
[ReadBashInput]: System = O3
[ReadBashInput]:
[ReadBashInput]: TranFlg = 1
[ReadBashInput]: Translational Temperature Specific. CoarseAIR will compute Rates!
[ReadBashInput]: NTran = 1
[ReadBashInput]: Tran_vec = 10000.0
[ReadBashInput]: NTint = 1
[ReadBashInput]:
[ReadBashInput]: NMolecules = 1
[ReadBashInput]: Molecule1 = O2
[ReadBashInput]: Mthd1 = State-Specific
[ReadBashInput]: VarA1 = 0
[ReadBashInput]: VarB1 = 1
[ReadBashInput]: VarC1 = 0
[ReadBashInput]: MinLevel1 = 0
[ReadBashInput]: MaxLevel1 = 1
[ReadBashInput]:
[ReadBashInput]: Generatig Energy Levels? = 0
[ReadBashInput]: Preprocessing Levels? = 1
[ReadBashInput]: Running Trajectories? = 0
[ReadBashInput]: Postprocessing Trajectories? = 0
[ReadBashInput]: Splitting PESs? = 0
[ReadBashInput]: Nb of PESs = 9
[ReadBashInput]: Starting Index for Stochastic PESs = 1
[ReadBashInput]:
[ReadBashInput]: -----------------------
[CoarseAIR]
[CoarseAIR]: === Translational Temperature = 10000.0 ============================
[CoarseAIR]: Calling LoadPreprocLevels
[PreprocLevels]: Preprocessing Levels. Command: coarseair-preproclevels.x
[PreprocLevels]: Done with PreprocLevels
[CoarseAIR]: Found 6115 Levels for Molecule 1
[CoarseAIR]: ========================================================================
[CoarseAIR]: ============================================================================
[CoarseAIR]: Done with CoarseAIR. Total RunTime = 1s