Compute statistics, useful data volume and cycles per SIMD iteration

Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>

Makefile

@@ -41,6 +41,10 @@ ifeq ($(strip $(INDEX_TRACER)),true)
     DEFINES += -DINDEX_TRACER
 endif
 
+ifeq ($(strip $(COMPUTE_STATS)),true)
+    DEFINES += -DCOMPUTE_STATS
+endif
+
 ifneq ($(VECTOR_WIDTH),)
     DEFINES += -DVECTOR_WIDTH=$(VECTOR_WIDTH)
 endif

config.mk

@@ -1,13 +1,13 @@
 # Compiler tag (GCC/CLANG/ICC)
 TAG ?= ICC
 # Enable likwid (true or false)
-ENABLE_LIKWID ?= false
+ENABLE_LIKWID ?= true
 # SP or DP
 DATA_TYPE ?= DP
 # AOS or SOA
 DATA_LAYOUT ?= AOS
 # Assembly syntax to generate (ATT/INTEL)
-ASM_SYNTAX ?= INTEL
+ASM_SYNTAX ?= ATT
 
 # Number of times to run the neighbors loop on stubbed variant
 NEIGHBORS_LOOP_RUNS ?= 1
@@ -19,6 +19,8 @@ MEM_TRACER ?= false
 INDEX_TRACER ?= false
 # Vector width (elements) for index and distance tracer
 VECTOR_WIDTH ?= 8
+# Compute statistics
+COMPUTE_STATS ?= true
 
 #Feature options
 OPTIONS =  -DALIGNMENT=64

src/force.c

@@ -26,12 +26,17 @@
 #include <neighbor.h>
 #include <parameter.h>
 #include <atom.h>
+#include <stats.h>
 
 #if defined(MEM_TRACER) || defined(INDEX_TRACER)
 #include <stdio.h>
 #include <stdlib.h>
 #endif
 
+#ifndef VECTOR_WIDTH
+#   define VECTOR_WIDTH                 8
+#endif
+
 #ifndef TRACER_CONDITION
 #   define TRACER_CONDITION                 (!(timestep % param->every))
 #endif
@@ -53,10 +58,6 @@
 #endif
 
 #ifdef INDEX_TRACER
-#   ifndef VECTOR_WIDTH
-#       define VECTOR_WIDTH                 8
-#   endif
-
 #   define INDEX_TRACER_INIT                FILE *index_tracer_fp; \
                                             if(TRACER_CONDITION) { \
                                                 char index_tracer_fn[128]; \
@@ -118,7 +119,7 @@
 #   define DIST_TRACE(l, e)
 #endif
 
-double computeForce(Parameter *param, Atom *atom, Neighbor *neighbor, int first_exec, int timestep) {
+double computeForce(Parameter *param, Atom *atom, Neighbor *neighbor, Stats *stats, int first_exec, int timestep) {
     MEM_TRACER_INIT;
     INDEX_TRACER_INIT;
     int Nlocal = atom->Nlocal;
@@ -143,7 +144,6 @@ double computeForce(Parameter *param, Atom *atom, Neighbor *neighbor, int first_
     for(int i = 0; i < Nlocal; i++) {
         neighs = &neighbor->neighbors[i * neighbor->maxneighs];
         int numneighs = neighbor->numneigh[i];
-        neighbor->totalneighs += numneighs; // Maybe remove this for real time measurements
         MD_FLOAT xtmp = atom_x(i);
         MD_FLOAT ytmp = atom_y(i);
         MD_FLOAT ztmp = atom_z(i);
@@ -210,6 +210,8 @@ double computeForce(Parameter *param, Atom *atom, Neighbor *neighbor, int first_
         fy[i] += fiy;
         fz[i] += fiz;
 
+        addStat(stats->total_force_neighs, numneighs);
+        addStat(stats->total_force_iters, (numneighs + VECTOR_WIDTH - 1) / VECTOR_WIDTH);
         MEM_TRACE(fx[i], 'R');
         MEM_TRACE(fx[i], 'W');
         MEM_TRACE(fy[i], 'R');

src/includes/neighbor.h

@@ -31,7 +31,6 @@ typedef struct {
     int* neighbors;
     int maxneighs;
     int* numneigh;
-    long long int totalneighs;
 } Neighbor;
 
 extern void initNeighbor(Neighbor*, Parameter*);

src/includes/parameter.h

@@ -46,5 +46,6 @@ typedef struct {
     int nx, ny, nz;
     MD_FLOAT lattice;
     MD_FLOAT xprd, yprd, zprd;
+    double proc_freq;
 } Parameter;
 #endif

src/includes/stats.h

@@ -0,0 +1,45 @@
+/*
+ * =======================================================================================
+ *
+ *   Author:   Jan Eitzinger (je), jan.eitzinger@fau.de
+ *   Copyright (c) 2020 RRZE, University Erlangen-Nuremberg
+ *
+ *   This file is part of MD-Bench.
+ *
+ *   MD-Bench is free software: you can redistribute it and/or modify it
+ *   under the terms of the GNU Lesser General Public License as published
+ *   by the Free Software Foundation, either version 3 of the License, or
+ *   (at your option) any later version.
+ *
+ *   MD-Bench is distributed in the hope that it will be useful, but WITHOUT ANY
+ *   WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A
+ *   PARTICULAR PURPOSE.  See the GNU Lesser General Public License for more
+ *   details.
+ *
+ *   You should have received a copy of the GNU Lesser General Public License along
+ *   with MD-Bench.  If not, see <https://www.gnu.org/licenses/>.
+ * =======================================================================================
+ */
+#include <atom.h>
+#include <parameter.h>
+
+#ifndef __STATS_H_
+#define __STATS_H_
+typedef struct {
+    long long int total_force_neighs;
+    long long int total_force_iters;
+} Stats;
+
+void initStats(Stats *s);
+
+#ifdef COMPUTE_STATS
+#   define addStat(stat, value)     stat += value;
+#   define beginStatTimer()         double Si = getTimeStamp();
+#   define endStatTimer(stat)       stat += getTimeStamp() - Si;
+#else
+#   define addStat(stat, value)
+#   define beginStatTimer()
+#   define endStatTimer(stat)
+#endif
+
+#endif

src/main.c

@@ -35,6 +35,7 @@
 #include <neighbor.h>
 #include <parameter.h>
 #include <atom.h>
+#include <stats.h>
 #include <thermo.h>
 #include <pbc.h>
 
@@ -47,7 +48,7 @@ typedef enum {
     NUMTIMER
 } timertype;
 
-extern double computeForce(Parameter*, Atom*, Neighbor*, int, int);
+extern double computeForce(Parameter*, Atom*, Neighbor*, Stats*, int, int);
 
 void init(Parameter *param)
 {
@@ -67,12 +68,14 @@ void init(Parameter *param)
     param->mass = 1.0;
     param->dtforce = 0.5 * param->dt;
     param->every = 20;
+    param->proc_freq = 2.4;
 }
 
 double setup(
         Parameter *param,
         Atom *atom,
-        Neighbor *neighbor)
+        Neighbor *neighbor,
+        Stats *stats)
 {
     double S, E;
     param->lattice = pow((4.0 / param->rho), (1.0 / 3.0));
@@ -84,6 +87,7 @@ double setup(
     initAtom(atom);
     initNeighbor(neighbor, param);
     initPbc();
+    initStats(stats);
     setupNeighbor();
     createAtom(atom, param);
     setupThermo(param, atom->Natoms);
@@ -160,6 +164,7 @@ int main (int argc, char** argv)
     double timer[NUMTIMER];
     Atom atom;
     Neighbor neighbor;
+    Stats stats;
     Parameter param;
 
     LIKWID_MARKER_INIT;
@@ -193,20 +198,26 @@ int main (int argc, char** argv)
             param.nz = atoi(argv[++i]);
             continue;
         }
+        if((strcmp(argv[i], "-f") == 0))
+        {
+            param.proc_freq = atof(argv[++i]);
+            continue;
+        }
         if((strcmp(argv[i], "-h") == 0) || (strcmp(argv[i], "--help") == 0))
         {
             printf("MD Bench: A minimalistic re-implementation of miniMD\n");
             printf(HLINE);
             printf("-n / --nsteps <int>:  set number of timesteps for simulation\n");
             printf("-nx/-ny/-nz <int>:    set linear dimension of systembox in x/y/z direction\n");
+            printf("-f <real>:            processor frequency (GHz)\n");
             printf(HLINE);
             exit(EXIT_SUCCESS);
         }
     }
 
-    setup(&param, &atom, &neighbor);
+    setup(&param, &atom, &neighbor, &stats);
     computeThermo(0, &param, &atom);
-    computeForce(&param, &atom, &neighbor, 1, 0);
+    computeForce(&param, &atom, &neighbor, &stats, 1, 0);
 
     timer[FORCE] = 0.0;
     timer[NEIGH] = 0.0;
@@ -221,7 +232,7 @@ int main (int argc, char** argv)
             timer[NEIGH] += reneighbour(&param, &atom, &neighbor);
         }
 
-        timer[FORCE] += computeForce(&param, &atom, &neighbor, 0, n + 1);
+        timer[FORCE] += computeForce(&param, &atom, &neighbor, &stats, 0, n + 1);
         finalIntegrate(&param, &atom);
 
         if(!((n + 1) % param.nstat) && (n+1) < param.ntimes) {
@@ -246,13 +257,21 @@ int main (int argc, char** argv)
     printf(HLINE);
     printf("Performance: %.2f million atom updates per second\n",
             1e-6 * (double) atom.Natoms * param.ntimes / timer[TOTAL]);
+
+#ifdef COMPUTE_STATS
     double force_useful_volume = 1e-9 * ( (double)(atom.Nlocal * (param.ntimes + 1)) * (sizeof(MD_FLOAT) * 6 + sizeof(int)) +
-                                          (double)(neighbor.totalneighs) * (sizeof(MD_FLOAT) * 3 + sizeof(int)) );
+                                          (double)(stats.total_force_neighs) * (sizeof(MD_FLOAT) * 3 + sizeof(int)) );
 #ifdef EXPLICIT_TYPES
-    force_useful_volume += 1e-9 * (double)((atom.Nlocal * (param.ntimes + 1)) + neighbor.totalneighs) * sizeof(int);
+    force_useful_volume += 1e-9 * (double)((atom.Nlocal * (param.ntimes + 1)) + stats.total_force_neighs) * sizeof(int);
 #endif
-    printf("total_neighs = %lld/%.2f\n", neighbor.totalneighs, (double)(neighbor.totalneighs));
-    printf("Useful read data volume for force computation: %.2fGB\n", force_useful_volume);
+    printf("Statistics:\n");
+    printf("\tVector width: %d, Processor frequency: %.4f GHz\n", VECTOR_WIDTH, param.proc_freq);
+    printf("\tTotal number of computed pair interactions: %lld\n", stats.total_force_neighs);
+    printf("\tTotal number of most SIMD iterations: %lld\n", stats.total_force_iters);
+    printf("\tUseful read data volume for force computation: %.2fGB\n", force_useful_volume);
+    printf("\tCycles/SIMD iteration: %.4f\n", timer[FORCE] * param.proc_freq * 1e9 / stats.total_force_iters);
+#endif
+
     LIKWID_MARKER_CLOSE;
     return EXIT_SUCCESS;
 }

src/neighbor.c

@@ -69,7 +69,6 @@ void initNeighbor(Neighbor *neighbor, Parameter *param)
     neighbor->maxneighs = 100;
     neighbor->numneigh = NULL;
     neighbor->neighbors = NULL;
-    neighbor->totalneighs = 0;
 }
 
 void setupNeighbor()

src/stats.c

@@ -0,0 +1,6 @@
+#include <stats.h>
+
+void initStats(Stats *s) {
+    s->total_force_neighs = 0;
+    s->total_force_iters = 0;
+}