added some files

Author: aniakula

tlm3_dihedral/Dihed.cc

@@ -0,0 +1,150 @@
+#include <iostream>
+#include <cstdio>
+#include <string>
+#include <cmath>
+
+#define TENM3 10e-3
+#define MIN(XXX,YYY) ((XXX<YYY)?XXX:YYY)
+#define MAX(XXX,YYY) ((XXX<YYY)?YYY:XXX)
+
+
+int enzyme_dup;
+int enzyme_out;
+int enzyme_const;
+
+struct Dihedral {
+  float sinPhase;
+  float cosPhase;
+  float V;
+  float DN;
+  float IN;
+  int   I1;
+  int   I2;
+  int   I3;
+  int   I4;
+};
+
+
+
+ extern double __enzyme_autodiff(void*, ...);
+
+void  dump_vec(const std::string& msg, float* deriv, size_t num) {
+  std::cout << msg << " ";
+  for ( int i=0; i<num; i++ ) {
+    std::cout << deriv[i] << " ";
+  }
+  std::cout << "\n";
+}
+
+#define power2(VAR) (VAR*VAR)
+#define mysqrt(VAR) (std::sqrt(VAR))
+#define reciprocal(VAR) (1.0/VAR)
+
+float dihedral_energy(Dihedral* dihedral_begin, Dihedral* dihedral_end, float* pos) {
+#define USE_EXPLICIT_DECLARES 1
+#define DECLARE_FLOAT(VAR) float VAR;
+  float EraseLinearDihedral;
+  float sinPhase;
+  float cosPhase;
+  float V;
+  float DN;
+  float IN;
+  float x1, y1, z1;
+  float x2, y2, z2;
+  float x3, y3, z3;
+  float x4, y4, z4;
+#include "_DihedralEnergy_termDeclares.cc"
+#define DIHEDRAL_SET_PARAMETER(VAR) { VAR = dihedral->VAR; }
+#define DIHEDRAL_SET_POSITION(VAR,IDX,OFFSET) { VAR = pos[IDX+OFFSET]; }
+#define DIHEDRAL_ENERGY_ACCUMULATE(VAR) { result += VAR; }
+  int I1;
+  int I2;
+  int I3;
+  int I4;
+  float result = 0.0;
+  float SinNPhi;
+  float CosNPhi;
+  for ( auto dihedral = dihedral_begin; dihedral < dihedral_end; dihedral++ ) {
+#include "_DihedralEnergy_termCode.cc"
+  }
+#undef DECLARE_FLOAT
+#undef DIHEDRAL_SET_PARAMETER
+#undef DIHEDRAL_SET_POSITION
+#undef DIHEDRAL_ENERGY_ACCUMULATE
+  return result;
+}
+
+void grad_dihedral_energy(Dihedral* dihedral_begin, Dihedral* dihedral_end, float* pos, float* deriv ) {
+  __enzyme_autodiff( (void*)stretch_energy,
+                     enzyme_const, dihedral_begin,
+                     enzyme_const, dihedral_end,
+                     enzyme_dup, pos, deriv );
+}
+
+float old_dihedral_energy(Dihedral* dihedral_begin, Dihedral*dihedral_end, float* pos, float* deriv) {
+#define USE_EXPLICIT_DECLARES 1
+#define DECLARE_FLOAT(VAR) float VAR;
+  float sinPhase;
+  float cosPhase;
+  float V;
+  float DN;
+  float IN;
+  float x1, y1, z1;
+  float x2, y2, z2;
+  float x3, y3, z3;
+  float x4, y4, z4;
+#include "_Dihedral_termDeclares.cc"
+#define DIHEDRAL_SET_PARAMETER(VAR) { VAR = dihedral->VAR; }
+#define DIHEDRAL_SET_POSITION(VAR,IDX,OFFSET) { VAR = pos[IDX+OFFSET]; }
+#define DIHEDRAL_ENERGY_ACCUMULATE(VAR) { result += VAR; }
+#define DIHEDRAL_FORCE_ACCUMULATE(IDX,OFFSET,VAR) { deriv[IDX+OFFSET] += VAR; }
+  int I1;
+  int I2;
+  int I3;
+  int I4;
+  float result = 0.0;
+  bool calcForce = true;
+#define DIHEDRAL_CALC_FORCE 1
+  for ( auto dihedral = dihedral_begin; dihedral<dihedral_end; dihedral++ ) {
+#include "_Dihedral_termCode.cc"
+  }
+#undef DECLARE_FLOAT
+#undef DIHEDRAL_SET_PARAMETER
+#undef DIHEDRAL_SET_POSITION
+#undef DIHEDRAL_ENERGY_ACCUMULATE
+  return result;
+}
+
+void zeroVec(float* deriv, size_t num) {
+  for (int i=0; i<num; i++ ) {
+    deriv[i] = 0.0;
+  }
+}
+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 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]);
+  bool donew = (arg1 == "new");
+  size_t num = atoi(argv[2]);
+  if (donew) {
+    std::cout << "New method" << "\n";
+    for ( size_t nn = 0; nn<num; nn++ ) {
+      zeroVec(deriv,12);
+      grad_dihedral_energy( &dihedral[0], &dihedral[2], pos, deriv);
+    }
+  } else {
+    std::cout << "Old method" << "\n";
+    for ( size_t nn = 0; nn<num; nn++ ) {
+      zeroVec(deriv,12);
+      energy = old_dihedral_energy( &dihedral[0], &dihedral[2], pos, deriv );
+    }
+  }
+  std::cout << "Energy = " << energy << "\n";
+  dump_vec("deriv", deriv, 12);
+
+}

tlm3_dihedral/makefile

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+
+ENZYME_so=../../Enzyme/enzyme/build/Enzyme/LLVMEnzyme-15.so
+
+all-Dihed: cmp-Dihed ad-Dihed opt-Dihed lower-Dihed
+	echo done
+
+cmp-Dihed:
+	clang-15 Dihed.cc -S -emit-llvm -o Dihed-cmp.ll -O2 -fno-vectorize -fno-slp-vectorize -fno-unroll-loops
+
+ad-Dihed:
+	opt-15 Dihed-cmp.ll -enable-new-pm=0 -load=$(ENZYME_so) --enzyme -o Dihed-ad.ll -S
+
+opt-Dihed:
+	opt-15 Dihed-ad.ll -O3 -o Dihed-opt.ll -S
+
+lower-Dihed:
+	clang-15 -o Dihed Dihed-opt.ll -lstdc++ -lm
+
+clean:
+	rm -f Dihed *.ll *~