From 1bf86570afc19e0c9a6a333185120c9a952eba33 Mon Sep 17 00:00:00 2001
From: Carlo Camilloni <carlo.camilloni@gmail.com>
Date: Tue, 5 Jul 2016 15:29:10 +0200
Subject: [PATCH] MetaD: removed some communication from MPI_WALKERS
---
src/bias/MetaD.cpp | 35 +++++++++++++++++------------------
1 file changed, 17 insertions(+), 18 deletions(-)
diff --git a/src/bias/MetaD.cpp b/src/bias/MetaD.cpp
index 61efda7b7..8dd77a366 100644
--- a/src/bias/MetaD.cpp
+++ b/src/bias/MetaD.cpp
@@ -350,6 +350,7 @@ private:
int mw_id_;
int mw_rstride_;
bool walkers_mpi;
+ unsigned mpi_nw_;
bool acceleration;
double acc;
vector<IFile*> ifiles;
@@ -465,7 +466,7 @@ dp_(NULL), adaptive_(FlexibleBin::none),
flexbin(NULL),
// Multiple walkers initialization
mw_n_(1), mw_dir_("./"), mw_id_(0), mw_rstride_(1),
-walkers_mpi(false),
+walkers_mpi(false), mpi_nw_(0),
acceleration(false), acc(0.0),
// Interval initialization
uppI_(-1), lowI_(-1), doInt_(false),
@@ -713,7 +714,16 @@ last_step_warn_grid(0)
log.printf(" reading stride %d\n",mw_rstride_);
log.printf(" directory with hills files %s\n",mw_dir_.c_str());
} else {
- if(walkers_mpi) log.printf(" Multiple walkers active using MPI communnication\n");
+ if(walkers_mpi) {
+ log.printf(" Multiple walkers active using MPI communnication\n");
+ if(comm.Get_rank()==0){
+ // Only root of group can communicate with other walkers
+ mpi_nw_=multi_sim_comm.Get_size();
+ }
+ // Communicate to the other members of the same group
+ // info abount number of walkers and walker index
+ comm.Bcast(mpi_nw_,0);
+ }
}
if( rewf_grid_.size()>0 ){
@@ -1313,22 +1323,11 @@ void MetaD::update(){
// In case we use walkers_mpi, it is now necessary to communicate with other replicas.
if(walkers_mpi){
- int nw=0;
- int mw=0;
- if(comm.Get_rank()==0){
- // Only root of group can communicate with other walkers
- nw=multi_sim_comm.Get_size();
- mw=multi_sim_comm.Get_rank();
- }
- // Communicate to the other members of the same group
- // info abount number of walkers and walker index
- comm.Bcast(nw,0);
- comm.Bcast(mw,0);
// Allocate arrays to store all walkers hills
- std::vector<double> all_cv(nw*cv.size(),0.0);
- std::vector<double> all_sigma(nw*thissigma.size(),0.0);
- std::vector<double> all_height(nw,0.0);
- std::vector<int> all_multivariate(nw,0);
+ std::vector<double> all_cv(mpi_nw_*cv.size(),0.0);
+ std::vector<double> all_sigma(mpi_nw_*thissigma.size(),0.0);
+ std::vector<double> all_height(mpi_nw_,0.0);
+ std::vector<int> all_multivariate(mpi_nw_,0);
if(comm.Get_rank()==0){
// Communicate (only root)
multi_sim_comm.Allgather(cv,all_cv);
@@ -1341,7 +1340,7 @@ void MetaD::update(){
comm.Bcast(all_sigma,0);
comm.Bcast(all_height,0);
comm.Bcast(all_multivariate,0);
- for(int i=0;i<nw;i++){
+ for(unsigned i=0;i<mpi_nw_;i++){
// actually add hills one by one
std::vector<double> cv_now(cv.size());
std::vector<double> sigma_now(thissigma.size());
--
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