From 972a3349289f0d4d894e29eb759efae93a2c1c59 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Mon, 27 Aug 2018 10:24:48 +0200
Subject: [PATCH] Fix for multithread
cc: @gtribello
Some of the optimizations done in 5d0ff6aaf4141433b56d6a6609f820e030584b75
would break multithread calculations. In particular one should not use
non-const static variables. I made these fixes:
- for variables fd, C, and D, I use a std::array of fixed (exaggerated) size
- for other variables, unfortunately I just had to remove the static specifier
In case this slows down the code significantly, we should work out some alternate
solution. Maybe this would require changing the interfaces to some method so
that they accept e.g. a pointer rather than a vector. I have a tentative implementation
but did not have time to really test it so I prefer not to merge it.
---
src/tools/Grid.cpp | 22 ++++++++++++----------
src/tools/Grid.h | 3 +++
2 files changed, 15 insertions(+), 10 deletions(-)
diff --git a/src/tools/Grid.cpp b/src/tools/Grid.cpp
index a1d163d50..3548707e4 100644
--- a/src/tools/Grid.cpp
+++ b/src/tools/Grid.cpp
@@ -35,13 +35,17 @@
#include <sstream>
#include <cstdio>
#include <cfloat>
+#include <array>
using namespace std;
namespace PLMD {
+constexpr size_t Grid::maxdim;
+
Grid::Grid(const std::string& funcl, const std::vector<Value*> & args, const vector<std::string> & gmin,
const vector<std::string> & gmax, const vector<unsigned> & nbin, bool dospline, bool usederiv, bool doclear) {
// various checks
+ plumed_assert(args.size()<=maxdim) << "grid dim cannot exceed "<<maxdim;
plumed_massert(args.size()==gmin.size(),"grid min dimensions in input do not match number of arguments");
plumed_massert(args.size()==nbin.size(),"number of bins on input do not match number of arguments");
plumed_massert(args.size()==gmax.size(),"grid max dimensions in input do not match number of arguments");
@@ -79,6 +83,7 @@ void Grid::Init(const std::string& funcl, const std::vector<std::string> &names,
const std::vector<bool> &isperiodic, const std::vector<std::string> &pmin, const std::vector<std::string> &pmax ) {
contour_location=0.0; fmt_="%14.9f";
// various checks
+ plumed_assert(names.size()<=maxdim) << "grid size cannot exceed "<<maxdim;
plumed_massert(names.size()==gmin.size(),"grid dimensions in input do not match number of arguments");
plumed_massert(names.size()==nbin.size(),"grid dimensions in input do not match number of arguments");
plumed_massert(names.size()==gmax.size(),"grid dimensions in input do not match number of arguments");
@@ -334,7 +339,7 @@ void Grid::getSplineNeighbors(const vector<unsigned> & indices, vector<Grid::ind
unsigned nneigh=unsigned(pow(2.0,int(dimension_)));
if (neighbors.size()!=nneigh) neighbors.resize(nneigh);
- static vector<unsigned> nindices; if (nindices.size()!=dimension_) nindices.resize(dimension_);
+ vector<unsigned> nindices(dimension_);
unsigned inind; nneighbors = 0;
for(unsigned int i=0; i<nneigh; ++i) {
unsigned tmp=i; inind=0;
@@ -461,23 +466,20 @@ double Grid::getValueAndDerivatives
if(dospline_) {
double X,X2,X3,value;
- static std::vector<double> fd, C, D, dder;
- if (fd.size() != dimension_) fd.resize(dimension_);
- if (C.size() != dimension_) C.resize(dimension_);
- if (D.size() != dimension_) D.resize(dimension_);
- if (dder.size() != dimension_) dder.resize(dimension_);
+ std::array<double,maxdim> fd, C, D;
+ std::vector<double> dder(dimension_);
// reset
value=0.0;
for(unsigned int i=0; i<dimension_; ++i) der[i]=0.0;
- static vector<unsigned> indices; if (indices.size()!=dimension_) indices.resize(dimension_);
+ vector<unsigned> indices(dimension_);
getIndices(x, indices);
- static vector<double> xfloor; if (xfloor.size()!=dimension_) xfloor.resize(dimension_);
+ vector<double> xfloor(dimension_);
getPoint(indices, xfloor);
- static vector<index_t> neigh; unsigned nneigh; getSplineNeighbors(indices, neigh, nneigh);
+ vector<index_t> neigh; unsigned nneigh; getSplineNeighbors(indices, neigh, nneigh);
// loop over neighbors
- static vector<unsigned> nindices;
+ vector<unsigned> nindices;
for(unsigned int ipoint=0; ipoint<nneigh; ++ipoint) {
double grid=getValueAndDerivatives(neigh[ipoint],dder);
getIndices(neigh[ipoint], nindices);
diff --git a/src/tools/Grid.h b/src/tools/Grid.h
index 9a6672d7f..610933bcd 100644
--- a/src/tools/Grid.h
+++ b/src/tools/Grid.h
@@ -77,6 +77,9 @@ public:
typedef size_t index_t;
// to restore old implementation (unsigned) use the following instead:
// typedef unsigned index_t;
+/// Maximum dimension (exaggerated value).
+/// Can be used to replace local std::vectors with std::arrays (allocated on stack).
+ static constexpr size_t maxdim=64;
private:
double contour_location;
std::vector<double> grid_;
--
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