From 9631345b05b0a0dd2acb5581f52d078aba8da339 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 6 Aug 2012 21:05:10 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8530
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/GPU/pppm_gpu.h          |  2 +-
 src/KSPACE/pppm_cg.cpp      |  4 ++--
 src/KSPACE/pppm_cg.h        |  4 ++--
 src/KSPACE/pppm_old.cpp     |  4 +++-
 src/KSPACE/pppm_old.h       |  2 +-
 src/KSPACE/pppm_tip4p.cpp   |  4 ++--
 src/KSPACE/pppm_tip4p.h     |  4 ++--
 src/USER-CUDA/pppm_cuda.cpp |  6 ++++--
 src/USER-CUDA/pppm_cuda.h   |  6 +++---
 src/finish.cpp              | 13 +++++++++----
 src/kspace.h                |  2 +-
 11 files changed, 30 insertions(+), 21 deletions(-)

diff --git a/src/GPU/pppm_gpu.h b/src/GPU/pppm_gpu.h
index 0acc5a0060..9614fd640c 100644
--- a/src/GPU/pppm_gpu.h
+++ b/src/GPU/pppm_gpu.h
@@ -31,7 +31,7 @@ class PPPMGPU : public PPPM {
   virtual void init();
   virtual void setup();
   virtual void compute(int, int);
-  virtual void timing(int, double &, double &);
+  virtual int timing(int, double &, double &);
   virtual double memory_usage();
 
  protected:
diff --git a/src/KSPACE/pppm_cg.cpp b/src/KSPACE/pppm_cg.cpp
index f98584426b..499b55c08f 100644
--- a/src/KSPACE/pppm_cg.cpp
+++ b/src/KSPACE/pppm_cg.cpp
@@ -42,7 +42,7 @@ using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
-PPPMCG::PPPMCG(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, narg, arg)
+PPPMCG::PPPMCG(LAMMPS *lmp, int narg, char **arg) : PPPMOld(lmp, narg, arg)
 {
   if ((narg < 1) || (narg > 2))
     error->all(FLERR,"Illegal kspace_style pppm/cg command");
@@ -521,7 +521,7 @@ void PPPMCG::slabcorr()
 
 double PPPMCG::memory_usage()
 {
-  double bytes = PPPM::memory_usage();
+  double bytes = PPPMOld::memory_usage();
   bytes += nmax * sizeof(int);
   return bytes;
 }
diff --git a/src/KSPACE/pppm_cg.h b/src/KSPACE/pppm_cg.h
index 4ab1918b37..6215d13249 100644
--- a/src/KSPACE/pppm_cg.h
+++ b/src/KSPACE/pppm_cg.h
@@ -20,11 +20,11 @@ KSpaceStyle(pppm/cg,PPPMCG)
 #ifndef LMP_PPPM_CG_H
 #define LMP_PPPM_CG_H
 
-#include "pppm.h"
+#include "pppm_old.h"
 
 namespace LAMMPS_NS {
 
-class PPPMCG : public PPPM {
+class PPPMCG : public PPPMOld {
  public:
   PPPMCG(class LAMMPS *, int, char **);
   virtual ~PPPMCG();
diff --git a/src/KSPACE/pppm_old.cpp b/src/KSPACE/pppm_old.cpp
index a0bdc509f8..9c8838f406 100644
--- a/src/KSPACE/pppm_old.cpp
+++ b/src/KSPACE/pppm_old.cpp
@@ -2488,7 +2488,7 @@ void PPPMOld::slabcorr()
    perform and time the 4 FFTs required for N timesteps
 ------------------------------------------------------------------------- */
 
-void PPPMOld::timing(int n, double &time3d, double &time1d)
+int PPPMOld::timing(int n, double &time3d, double &time1d)
 {
   double time1,time2;
 
@@ -2521,6 +2521,8 @@ void PPPMOld::timing(int n, double &time3d, double &time1d)
   MPI_Barrier(world);
   time2 = MPI_Wtime();
   time1d = time2 - time1;
+
+  return 4;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KSPACE/pppm_old.h b/src/KSPACE/pppm_old.h
index 3bf496b257..45798ecd0b 100644
--- a/src/KSPACE/pppm_old.h
+++ b/src/KSPACE/pppm_old.h
@@ -42,7 +42,7 @@ class PPPMOld : public KSpace {
   virtual void init();
   virtual void setup();
   virtual void compute(int, int);
-  virtual void timing(int, double &, double &);
+  virtual int timing(int, double &, double &);
   virtual double memory_usage();
 
   virtual void compute_group_group(int, int, int);
diff --git a/src/KSPACE/pppm_tip4p.cpp b/src/KSPACE/pppm_tip4p.cpp
index c9dabf94cd..d7a8450db6 100644
--- a/src/KSPACE/pppm_tip4p.cpp
+++ b/src/KSPACE/pppm_tip4p.cpp
@@ -38,7 +38,7 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 PPPMTIP4P::PPPMTIP4P(LAMMPS *lmp, int narg, char **arg) :
-  PPPM(lmp, narg, arg) {}
+  PPPMOld(lmp, narg, arg) {}
 
 /* ---------------------------------------------------------------------- */
 
@@ -49,7 +49,7 @@ void PPPMTIP4P::init()
   if (force->newton == 0)
     error->all(FLERR,"Kspace style pppm/tip4p requires newton on");
 
-  PPPM::init();
+  PPPMOld::init();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KSPACE/pppm_tip4p.h b/src/KSPACE/pppm_tip4p.h
index 32d45f9229..df98002d6c 100644
--- a/src/KSPACE/pppm_tip4p.h
+++ b/src/KSPACE/pppm_tip4p.h
@@ -20,11 +20,11 @@ KSpaceStyle(pppm/tip4p,PPPMTIP4P)
 #ifndef LMP_PPPM_TIP4P_H
 #define LMP_PPPM_TIP4P_H
 
-#include "pppm.h"
+#include "pppm_old.h"
 
 namespace LAMMPS_NS {
 
-class PPPMTIP4P : public PPPM {
+class PPPMTIP4P : public PPPMOld {
  public:
   PPPMTIP4P(class LAMMPS *, int, char **);
   virtual ~PPPMTIP4P () {};
diff --git a/src/USER-CUDA/pppm_cuda.cpp b/src/USER-CUDA/pppm_cuda.cpp
index 60504bf556..8b3ff4548d 100644
--- a/src/USER-CUDA/pppm_cuda.cpp
+++ b/src/USER-CUDA/pppm_cuda.cpp
@@ -97,7 +97,8 @@ void printArray(double*** data,int nx, int ny, int nz)
 }
 /* ---------------------------------------------------------------------- */
 
-PPPMCuda::PPPMCuda(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, (narg==2?1:narg), arg)
+PPPMCuda::PPPMCuda(LAMMPS *lmp, int narg, char **arg) : 
+  PPPMOld(lmp, (narg==2?1:narg), arg)
 {
   cuda = lmp->cuda;
    if(cuda == NULL)
@@ -1387,7 +1388,7 @@ void PPPMCuda::fieldforce()
    perform and time the 4 FFTs required for N timesteps
 ------------------------------------------------------------------------- */
 
-void PPPMCuda::timing(int n, double &time3d, double &time1d)
+int PPPMCuda::timing(int n, double &time3d, double &time1d)
 {
 
   double time1,time2;
@@ -1422,6 +1423,7 @@ void PPPMCuda::timing(int n, double &time3d, double &time1d)
   time2 = MPI_Wtime();
   time1d = time2 - time1;*/
 
+  return 4;
 }
 
 void PPPMCuda::slabcorr(int eflag)
diff --git a/src/USER-CUDA/pppm_cuda.h b/src/USER-CUDA/pppm_cuda.h
index 2237155a11..89d809c425 100644
--- a/src/USER-CUDA/pppm_cuda.h
+++ b/src/USER-CUDA/pppm_cuda.h
@@ -30,20 +30,20 @@ KSpaceStyle(pppm/cuda,PPPMCuda)
 #ifndef LMP_PPPM_CUDA_H
 #define LMP_PPPM_CUDA_H
 
-#include "pppm.h"
+#include "pppm_old.h"
 #include "cuda_data.h"
 #include "cuda_precision.h"
 
 namespace LAMMPS_NS {
 
-class PPPMCuda : public PPPM {
+class PPPMCuda : public PPPMOld {
  public:
   PPPMCuda(class LAMMPS *, int, char **);
   ~PPPMCuda();
   void init();
   void setup();
   void compute(int, int);
-  void timing(int, double &, double &);
+  int timing(int, double &, double &);
 
   double poissontime;
 
diff --git a/src/finish.cpp b/src/finish.cpp
index 3c063aefc5..b0427da1da 100644
--- a/src/finish.cpp
+++ b/src/finish.cpp
@@ -419,6 +419,7 @@ void Finish::end(int flag)
 
   // FFT timing statistics
   // time3d,time1d = total time during run for 3d and 1d FFTs
+  // loop on timing() until nsample FFTs require at least 1.0 CPU sec
   // time_kspace may be 0.0 if another partition is doing Kspace
 
   if (fftflag) {
@@ -429,9 +430,13 @@ void Finish::end(int flag)
 
     int nsteps = update->nsteps;
 
-    int nsample = 5;
     double time3d,time1d;
-    force->kspace->timing(nsample,time3d,time1d);
+    int nsample = 1;
+    int nfft = force->kspace->timing(nsample,time3d,time1d);
+    while (time3d < 1.0 || time1d < 1.0) {
+      nsample *= 5;
+      nfft = force->kspace->timing(nsample,time3d,time1d);
+    }
 
     time3d = nsteps * time3d / nsample;
     MPI_Allreduce(&time3d,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
@@ -453,8 +458,8 @@ void Finish::end(int flag)
     if (nsteps) {
       if (time_kspace) fraction = time3d/time_kspace*100.0;
       else fraction = 0.0;
-      flop3 = nflops/1.0e9/(time3d/4.0/nsteps);
-      flop1 = nflops/1.0e9/(time1d/4.0/nsteps);
+      flop3 = nfft*nflops/1.0e9/(time3d/nsteps);
+      flop1 = nfft*nflops/1.0e9/(time1d/nsteps);
     } else fraction = flop3 = flop1 = 0.0;
 
     if (me == 0) {
diff --git a/src/kspace.h b/src/kspace.h
index cfa3dafc9a..e1dce9a54d 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -46,7 +46,7 @@ class KSpace : protected Pointers {
   virtual void setup() = 0;
   virtual void compute(int, int) = 0;
   virtual void compute_group_group(int, int, int) {};
-  virtual void timing(int, double &, double &) {}
+  virtual int timing(int, double &, double &) {return 0;}
   virtual double memory_usage() {return 0.0;}
 
  protected: