openmp: Correct FLOP/s calculation

The old flop count used a different kernel implementation.

openmp/bude.c

@@ -25,7 +25,7 @@ struct
 double   getTimestamp();
 void     loadParameters(int argc, char *argv[]);
 void     freeParameters();
-void     printTimings(double start, double end, double poses_per_wi);
+void     printTimings(double start, double end);
 
 void     runOpenMP(float *energies);
 
@@ -112,7 +112,7 @@ void runOpenMP(float *restrict results)
   for (int itr = 0; itr < params.iterations; itr++)
   {
 #pragma omp for
-    for (unsigned group = 0; group < (params.nposes/WGSIZE/PPWI); group++)
+    for (unsigned group = 0; group < (params.nposes/WGSIZE); group++)
     {
       fasten_main(params.natlig, params.natpro, params.protein, params.ligand,
                   params.poses[0], params.poses[1], params.poses[2],
@@ -123,7 +123,7 @@ void runOpenMP(float *restrict results)
 
   double end = getTimestamp();
 
-  printTimings(start, end, PPWI);
+  printTimings(start, end);
 }
 
 int parseInt(const char *str)
@@ -240,16 +240,21 @@ void freeParameters()
     free(params.poses[i]);
 }
 
-void printTimings(double start, double end, double poses_per_wi)
+void printTimings(double start, double end)
 {
-  double ms = ((end-start)/params.iterations)*1e-3;
+  // Average time per iteration
+  double ms      = ((end-start)/params.iterations)*1e-3;
+  double runtime = ms * 1e-3;
 
   // Compute FLOP/s
-  double runtime   = ms*1e-3;
-  double ops_per_wi = 27*poses_per_wi
-    + params.natlig*(3 + 18*poses_per_wi + params.natpro*(11 + 30*poses_per_wi))
-    + poses_per_wi;
-  double total_ops     = ops_per_wi * (params.nposes/poses_per_wi);
+  double ops_per_wg = WGSIZE*27 +
+                      params.natlig * (
+                        2 +
+                        WGSIZE*18 +
+                        params.natpro * (10 + WGSIZE*30)
+                        ) +
+                      WGSIZE;
+  double total_ops  = ops_per_wg * (params.nposes/WGSIZE);
   double flops      = total_ops / runtime;
   double gflops     = flops / 1e9;
 

openmp/bude.h

@@ -1,6 +1,3 @@
-#ifndef PPWI
-#define PPWI 1
-#endif
 #ifndef WGSIZE
 #define WGSIZE 4
 #endif