Code Refactor:

1. MC moves refactor 2. MC_MOVE class: Every move is divided into different stages: preparation, calculation, and acceptance. * Adding modifications made easier 3. small optimization for CBMC. 5% speed up Examples: 1. Re-calculated examples: output are saved to output.txt in each example folder. * As long as order of random numbers are preserved, simulation should give the same result everywhere, and correctness is gaurenteed 2. Allegro/LCLin ML potential example revisited, LCLin small bug fix
snurr-group · Jan 14, 2025 · 2beec55 · 2beec55
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diff --git a/Examples/CO2-MFI/output.txt b/Examples/CO2-MFI/output.txt
diff --git a/Examples/CO2_MgMOF74_Allegro/output.txt b/Examples/CO2_MgMOF74_Allegro/output.txt
diff --git a/Examples/CO2_MgMOF74_Allegro/run b/Examples/CO2_MgMOF74_Allegro/run
diff --git a/Examples/CO2_MgMOF74_Allegro/simulation.input b/Examples/CO2_MgMOF74_Allegro/simulation.input
@@ -1,9 +1,9 @@
 UseGPUReduction no
 Useflag yes
 
-NumberOfInitializationCycles 500000
+NumberOfInitializationCycles 5000
 NumberOfEquilibrationCycles  0
-NumberOfProductionCycles     500000
+NumberOfProductionCycles     5000
 
 UseMaxStep  yes
 MaxStepPerCycle 1

diff --git a/Examples/CO2_MgMOF74_LCLin/LCLIN-result.txt b/Examples/CO2_MgMOF74_LCLin/LCLIN-result.txt
diff --git a/Examples/CO2_MgMOF74_LCLin/output.txt b/Examples/CO2_MgMOF74_LCLin/output.txt
diff --git a/Examples/CO2_MgMOF74_LCLin/simulation.input b/Examples/CO2_MgMOF74_LCLin/simulation.input
@@ -5,7 +5,7 @@ NumberOfProductionCycles     0
 UseMaxStep  yes
 MaxStepPerCycle 1
 
-UseChargesFromCIFFile no
+UseChargesFromCIFFile yes
 
 RestartFile no
 RandomSeed  0

diff --git a/Examples/CO2_MgMOF74_UFF/clean.sh b/Examples/CO2_MgMOF74_UFF/clean.sh
diff --git a/Examples/CO2_MgMOF74_UFF/collect_ads.sh b/Examples/CO2_MgMOF74_UFF/collect_ads.sh
diff --git a/Examples/CO2_MgMOF74_UFF/mps_run.sh b/Examples/CO2_MgMOF74_UFF/mps_run.sh
diff --git a/Examples/CO2_MgMOF74_UFF/output.txt b/Examples/CO2_MgMOF74_UFF/output.txt
diff --git a/Examples/CO2_MgMOF74_UFF/run b/Examples/CO2_MgMOF74_UFF/run
diff --git a/Examples/CO2_MgMOF74_UFF/start_as_root.sh b/Examples/CO2_MgMOF74_UFF/start_as_root.sh
diff --git a/Examples/CO2_MgMOF74_UFF/stop_as_root.sh b/Examples/CO2_MgMOF74_UFF/stop_as_root.sh
diff --git a/Examples/Methane-TMMC/output.txt b/Examples/Methane-TMMC/output.txt
diff --git a/Examples/Methane-TMMC/simulation.input b/Examples/Methane-TMMC/simulation.input
@@ -1,4 +1,4 @@
-NumberOfInitializationCycles 10000
+NumberOfInitializationCycles 50000
 NumberOfEquilibrationCycles  50000
 NumberOfProductionCycles     50000
 

diff --git a/...les/NPT-Gibbs/25000-Output/System_0_Empty-Box.cif_39_39_39_240.000000_1245000.000000.data b/...les/NPT-Gibbs/25000-Output/System_0_Empty-Box.cif_39_39_39_240.000000_1245000.000000.data
diff --git a/...les/NPT-Gibbs/25000-Output/System_1_Empty-Box.cif_71_71_71_240.000000_1245000.000000.data b/...les/NPT-Gibbs/25000-Output/System_1_Empty-Box.cif_71_71_71_240.000000_1245000.000000.data
diff --git a/Examples/NPT-Gibbs/Output/System_0_Empty-Box.cif_39_39_39_240.000000_1245000.000000.data b/Examples/NPT-Gibbs/Output/System_0_Empty-Box.cif_39_39_39_240.000000_1245000.000000.data
diff --git a/Examples/NPT-Gibbs/Output/System_1_Empty-Box.cif_71_71_71_240.000000_1245000.000000.data b/Examples/NPT-Gibbs/Output/System_1_Empty-Box.cif_71_71_71_240.000000_1245000.000000.data
diff --git a/Examples/NU2000-pX-LinkerRotations/output.txt b/Examples/NU2000-pX-LinkerRotations/output.txt
diff --git a/Examples/NU2000-pX-LinkerRotations/simulation.input b/Examples/NU2000-pX-LinkerRotations/simulation.input
@@ -1,6 +1,6 @@
 NumberOfInitializationCycles 0
-NumberOfEquilibrationCycles  5000
-NumberOfProductionCycles     5000
+NumberOfEquilibrationCycles  50000
+NumberOfProductionCycles     50000
 
 UseMaxStep  yes
 MaxStepPerCycle 1