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nickcafferry · Jul 22, 2020 · 392d595 · 392d595
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diff --git a/Neural-Network-Learning-of-Free-Energy-Surface/CG_Network_Streamlined.a b/Neural-Network-Learning-of-Free-Energy-Surface/CG_Network_Streamlined.a
diff --git a/Neural-Network-Learning-of-Free-Energy-Surface/CG_Network_Streamlined.cpp b/Neural-Network-Learning-of-Free-Energy-Surface/CG_Network_Streamlined.cpp
diff --git a/Neural-Network-Learning-of-Free-Energy-Surface/CG_Network_Streamlined.o b/Neural-Network-Learning-of-Free-Energy-Surface/CG_Network_Streamlined.o
diff --git a/Neural-Network-Learning-of-Free-Energy-Surface/INPUT.txt b/Neural-Network-Learning-of-Free-Energy-Surface/INPUT.txt
diff --git a/Neural-Network-Learning-of-Free-Energy-Surface/L2_error.cpp b/Neural-Network-Learning-of-Free-Energy-Surface/L2_error.cpp
@@ -0,0 +1,24 @@
+#include <stdio.h>
+#include <stdlib.h>
+#include <math.h>
+
+int main()
+{
+   double s1,s2,fe_nn,fe,cost,sum,L2_error;
+   int npts,i;
+   FILE *infile;
+
+   printf("Input the number of points in the validation set\n");
+   scanf("%d",&npts);
+   infile = fopen("output.txt","r");
+
+   sum = 0.0;
+   for(i = 1; i <= npts; i++){
+      fscanf(infile,"%lf %lf %lf %lf %lf",&s1,&s2,&fe_nn,&fe,&cost);
+      sum += (fe_nn - fe)*(fe_nn - fe);
+   }
+   L2_error = sqrt(sum/((double) npts));
+   printf("L2_error = %.12g\n",L2_error);
+   return 0;
+
+}
diff --git a/Neural-Network-Learning-of-Free-Energy-Surface/L2_error.x b/Neural-Network-Learning-of-Free-Energy-Surface/L2_error.x
diff --git a/Neural-Network-Learning-of-Free-Energy-Surface/Machine_Learning.exe b/Neural-Network-Learning-of-Free-Energy-Surface/Machine_Learning.exe
diff --git a/Neural-Network-Learning-of-Free-Energy-Surface/Makefile b/Neural-Network-Learning-of-Free-Energy-Surface/Makefile
@@ -0,0 +1,27 @@
+CXX = icc
+CC  = icc
+
+EXEC = Machine_Learning.exe 
+
+Fast_CG =  CG_Network_Streamlined.o
+
+MKLROOT  = /opt/intel/mkl
+CXXFLAGS = -O2 -Wall -fopenmp
+INCLUDE  = -DMKL_ILP64 -m64 -I${MKLROOT}/include 
+LDLIBS   = -L${MKLROOT}/lib/intel64_lin -lmkl_intel_ilp64 -lmkl_scalapack_ilp64 -lmkl_cdft_core -lmkl_core -lmkl_sequential -lmkl_blacs_ilp64 -lpthread -lm -ldl -fopenmp
+
+fast_cg : copy_c $(Fast_CG)  
+	$(CXX) $(Fast_CG) $(CXXFLAGS) $(LDLIBS) -o ./$(EXEC)
+
+copy_c : 
+	#cp Fast_Conjugate_Network.cpp Fast_Conjugate_Network.c	
+
+clean:
+	rm -f *.o   
+	rm -f $(EXEC)
+
+
+%.o: %.cpp
+	$(CXX) $(CXXFLAGS) $(INCLUDE) -c  $(<) $(outputs)
+
+