created Enzyme differentiation test file for the Nonbond term

Author: aniakula

tlm1_simple/makefile

@@ -1,20 +1,8 @@
+CC = g++
+CFLAGS = -march=native -mavx
 
-ENZYME_so=../../Enzyme/enzyme/build/Enzyme/LLVMEnzyme-15.so
-
-all-simple: cmp-simple ad-simple opt-simple lower-simple
-	echo done
-
-cmp-simple:
-	clang-15 simple.c -S -emit-llvm -o simple-cmp.ll -O2 -fno-vectorize -fno-slp-vectorize -fno-unroll-loops
-
-ad-simple:
-	opt-15 simple-cmp.ll -enable-new-pm=0 -load=$(ENZYME_so) --enzyme -o simple-ad.ll -S
-
-opt-simple:
-	opt-15 simple-ad.ll -O2 -o simple-opt.ll -S
-
-lower-simple:
-	clang-15 -o simple simple-opt.ll
+vector_demo: vector_demo.cc
+	$(CC) $(CFLAGS) -o vector_demo vector_demo.cc
 
 clean:
-	rm -f simple *.ll *~
+	rm -f vector_demo

tlm2_stretch/makefile

@@ -1,6 +1,5 @@
-
 ENZYME_so=../../Enzyme/enzyme/build/Enzyme/LLVMEnzyme-15.so
-
+#ENZYME_so=/home/bike/src/Enzyme/enzyme/build/Enzyme/LLVMEnzyme-15.so
 all-stretch: cmp-stretch ad-stretch opt-stretch lower-stretch
 	echo done
 

tlm2_stretch/stretch.cc

@@ -2,7 +2,7 @@
 #include <cstdio>
 #include <string>
 #include <cmath>
-
+#include <immintrin.h> // Include SIMD intrinsics header
 int enzyme_dup;
 int enzyme_out;
 int enzyme_const;
@@ -79,7 +79,7 @@ float old_stretch_energy(Stretch* stretch_begin, Stretch* stretch_end, float* po
   bool calcForce = true;
 #define STRETCH_CALC_FORCE 1
   for ( auto stretch = stretch_begin; stretch<stretch_end; stretch++ ) {
-#include "_Stretch_termCode.cc"
+#include "_Stretch_termCode .cc"
   }
 #undef DECLARE_FLOAT
 #undef STRETCH_SET_PARAMETER
@@ -94,11 +94,10 @@ void zeroVec(float* deriv, size_t num) {
   }
 }
 int main( int argc, const char* argv[] ) {
-  float pos[12] = {0.0, 19.0, 3.0, 10.0, 7.0, 80.0,
-                   20.0, 15.0, 17.0, 25.0, 44.0, 23.0 };
+  float pos[12] = {0.0, 19.0,3.0, 10.0, 7.0, 80.0,
+                   20.0, 15.0,17.0, 25.0, 44.0, 23.0 };
   float deriv[12];
   Stretch stretch[] = { {10.0, 2.0, 0, 3}, {20.0, 3.0, 6, 9} };
-  
   dump_vec("pos", pos, 12);
   float energy = 0.0;
   std::string arg1(argv[1]);
@@ -122,3 +121,4 @@ int main( int argc, const char* argv[] ) {
   dump_vec("deriv", deriv, 12);
 
 }
+

tlm3_dihedral/makefile

@@ -1,5 +1,6 @@
 
-ENZYME_so=../../Enzyme/enzyme/build/Enzyme/LLVMEnzyme-15.so
+#ENZYME_so=../../Enzyme/enzyme/build/Enzyme/LLVMEnzyme-15.so
+ENZYME_so=/home/bike/src/Enzyme/enzyme/build/Enzyme/LLVMEnzyme-15.so
 
 all-Dihed: cmp-Dihed ad-Dihed opt-Dihed lower-Dihed
 	echo done

tlm4_nonbond/_NonbondEnergy_termCode.cc

@@ -23,7 +23,7 @@
 	 tx22 = power2(tx19); 		/* rule 22 */
 	 tx23 = power2(tx20); 		/* rule 23 */
 	 DistanceSquared = tx21 + tx22 + tx23; 		/* rule 24 */
-	BAIL_OUT_IF_CUTOFF(DistanceSquared)
+BAIL_OUT_IF_CUTOFF(DistanceSquared);
 	 tx35 = reciprocal(DistanceSquared); 		/* rule 26 */
 	 tx33 = power2(tx35); 		/* rule 27 */
 	 tx34 = tx35; 		/* rule 28 */

tlm4_nonbond/_Nonbond_termCode.cc

@@ -23,7 +23,7 @@
 	 tx88 = power2(tx85); 		/* rule 22 */
 	 tx89 = power2(tx86); 		/* rule 23 */
 	 DistanceSquared = tx87 + tx88 + tx89; 		/* rule 24 */
-	BAIL_OUT_IF_CUTOFF(DistanceSquared)
+BAIL_OUT_IF_CUTOFF(DistanceSquared);
 	 tx192 = reciprocal(DistanceSquared); 		/* rule 26 */
 	 tx171 = power2(tx192); 		/* rule 27 */
 	 tx172 = tx192; 		/* rule 28 */