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Rio Yokota committed 2afc701

Update GROMACS wrapper.

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Files changed (3)

 ### Base flags
 CXX	+= -I../include
 LFLAGS	+= -D$(BASIS)
-LFLAGS  += -DEXPANSION=6 # Specifcy expansion order
+LFLAGS  += -DEXPANSION=4 # Specifcy expansion order
 LFLAGS	+= -DERROR_OPT # Use error optimized theta
 LFLAGS	+= -DUSE_RMAX # Use Rmax in multipole acceptance criteria
 LFLAGS	+= -DDUAL # Use dual tree traversal (turn off every option above before turning this off)

wrappers/gromacs.cxx

   Sort sort;
 
   args.numBodies = n;
-  args.theta = 0.35;
+  args.theta = 0.25;
   args.ncrit = 16;
   args.nspawn = 1000;
   args.images = images;

wrappers/test_gromacs.cxx

 
 int main() {
   const int Nmax = 1000000;
-  const int N = 2;
+  const int N = 10000;
   const int stringLength = 20;
   const int images = 3;
   const int ksize = 11;
   }
 
   fmm(N, x, q, p, f, cycle, images);
-#if 0
+#if 1
   ewald(N, x2, q2, p2, f2, ksize, alpha, cycle);
 #else
   int prange = 0;
   }
   double coef = 4 * M_PI / (3 * cycle * cycle * cycle);
   double Xperiodic[3];
-  //std::cout << "Direct loop          : " << i+1 << "/" << mpisize << std::endl;
+  std::cout << "Direct loop          : " << i+1 << "/" << mpisize << std::endl;
   for (int i=0; i<N; i++) {
     double pp = 0, fx = 0, fy = 0, fz = 0;
     for (int ix=-prange; ix<=prange; ix++) {