From e262965e377889a18489fc4a31c5aede83136ddc Mon Sep 17 00:00:00 2001
From: marcodelapierre <marco.delapierre@gmail.com>
Date: Fri, 10 Mar 2017 14:36:46 +0800
Subject: [PATCH] Marco De La Pierre: added WALKERS_DIR option for WALKERS_MPI
(#208)
* Marco De La Pierre: added WALKERS_DIR option for WALKERS_MPI
* Marco De La Pierre: WALKERS_DIR option for WALKERS_MPI, not for single replica runs
* Marco De La Pierre: WALKERS_DIR for multiple walkers metad made general
---
src/bias/MetaD.cpp | 26 +++++++++++++++++++-------
src/bias/PBMetaD.cpp | 26 +++++++++++++++++++-------
2 files changed, 38 insertions(+), 14 deletions(-)
diff --git a/src/bias/MetaD.cpp b/src/bias/MetaD.cpp
index 97c3392c6..2ef5a3c5b 100644
--- a/src/bias/MetaD.cpp
+++ b/src/bias/MetaD.cpp
@@ -433,7 +433,7 @@ void MetaD::registerKeywords(Keywords& keys){
keys.add("optional","INTERVAL","monodimensional lower and upper limits, outside the limits the system will not feel the biasing force.");
keys.add("optional","SIGMA_MAX","the upper bounds for the sigmas (in CV units) when using adaptive hills. Negative number means no bounds ");
keys.add("optional","SIGMA_MIN","the lower bounds for the sigmas (in CV units) when using adaptive hills. Negative number means no bounds ");
- keys.addFlag("WALKERS_MPI",false,"Switch on MPI version of multiple walkers - not compatible with other WALKERS_* options");
+ keys.addFlag("WALKERS_MPI",false,"Switch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIR");
keys.addFlag("ACCELERATION",false,"Set to TRUE if you want to compute the metadynamics acceleration factor.");
keys.use("RESTART");
keys.use("UPDATE_FROM");
@@ -466,7 +466,7 @@ stride_(0), welltemp_(false),
dp_(NULL), adaptive_(FlexibleBin::none),
flexbin(NULL),
// Multiple walkers initialization
-mw_n_(1), mw_dir_("./"), mw_id_(0), mw_rstride_(1),
+mw_n_(1), mw_dir_(""), mw_id_(0), mw_rstride_(1),
walkers_mpi(false), mpi_nw_(0),
acceleration(false), acc(0.0),
// Interval initialization
@@ -711,10 +711,11 @@ last_step_warn_grid(0)
log.printf(" %d multiple walkers active\n",mw_n_);
log.printf(" walker id %d\n",mw_id_);
log.printf(" reading stride %d\n",mw_rstride_);
- log.printf(" directory with hills files %s\n",mw_dir_.c_str());
+ if(mw_dir_!="")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(mw_dir_!="")log.printf(" directory with hills files %s\n",mw_dir_.c_str());
if(comm.Get_rank()==0){
// Only root of group can communicate with other walkers
mpi_nw_=multi_sim_comm.Get_size();
@@ -821,11 +822,22 @@ last_step_warn_grid(0)
// open all files at the beginning and read Gaussians if restarting
for(int i=0;i<mw_n_;++i){
string fname;
- if(mw_n_>1) {
- stringstream out; out << i;
- fname = mw_dir_+"/"+hillsfname+"."+out.str();
+ if(mw_dir_!="") {
+ if(mw_n_>1) {
+ stringstream out; out << i;
+ fname = mw_dir_+"/"+hillsfname+"."+out.str();
+ } else if(walkers_mpi) {
+ fname = mw_dir_+"/"+hillsfname;
+ } else {
+ fname = hillsfname;
+ }
} else {
- fname = hillsfname;
+ if(mw_n_>1) {
+ stringstream out; out << i;
+ fname = hillsfname+"."+out.str();
+ } else {
+ fname = hillsfname;
+ }
}
IFile *ifile = new IFile();
ifile->link(*this);
diff --git a/src/bias/PBMetaD.cpp b/src/bias/PBMetaD.cpp
index 14a988dd5..aa244af8a 100644
--- a/src/bias/PBMetaD.cpp
+++ b/src/bias/PBMetaD.cpp
@@ -310,7 +310,7 @@ void PBMetaD::registerKeywords(Keywords& keys){
keys.add("optional","ADAPTIVE","use a geometric (=GEOM) or diffusion (=DIFF) based hills width scheme. Sigma is one number that has distance units or timestep dimensions");
keys.add("optional","SIGMA_MAX","the upper bounds for the sigmas (in CV units) when using adaptive hills. Negative number means no bounds ");
keys.add("optional","SIGMA_MIN","the lower bounds for the sigmas (in CV units) when using adaptive hills. Negative number means no bounds ");
- keys.addFlag("WALKERS_MPI",false,"Switch on MPI version of multiple walkers - not compatible with other WALKERS_* options");
+ keys.addFlag("WALKERS_MPI",false,"Switch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIR");
keys.use("RESTART");
keys.use("UPDATE_FROM");
keys.use("UPDATE_UNTIL");
@@ -339,7 +339,7 @@ PBMetaD::PBMetaD(const ActionOptions& ao):
PLUMED_BIAS_INIT(ao),
grid_(false), height0_(std::numeric_limits<double>::max()),
biasf_(1.0), kbt_(0.0), stride_(0), wgridstride_(0), welltemp_(false),
-mw_n_(1), mw_dir_("./"), mw_id_(0), mw_rstride_(1),
+mw_n_(1), mw_dir_(""), mw_id_(0), mw_rstride_(1),
walkers_mpi(false), mpi_nw_(0),
adaptive_(FlexibleBin::none),
isFirstStep(true)
@@ -555,10 +555,11 @@ isFirstStep(true)
log.printf(" %d multiple walkers active\n",mw_n_);
log.printf(" walker id %d\n",mw_id_);
log.printf(" reading stride %d\n",mw_rstride_);
- log.printf(" directory with hills files %s\n",mw_dir_.c_str());
+ if(mw_dir_!="")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(mw_dir_!="")log.printf(" directory with hills files %s\n",mw_dir_.c_str());
if(comm.Get_rank()==0){
// Only root of group can communicate with other walkers
mpi_nw_ = multi_sim_comm.Get_size();
@@ -668,11 +669,22 @@ isFirstStep(true)
for(unsigned i=0;i<hillsfname.size();++i){
unsigned k=j*hillsfname.size()+i;
string fname;
- if(mw_n_>1) {
- stringstream out; out << j;
- fname = mw_dir_+"/"+hillsfname[i]+"."+out.str();
+ if(mw_dir_!="") {
+ if(mw_n_>1) {
+ stringstream out; out << j;
+ fname = mw_dir_+"/"+hillsfname[i]+"."+out.str();
+ } else if(walkers_mpi) {
+ fname = mw_dir_+"/"+hillsfname[i];
+ } else {
+ fname = hillsfname[i];
+ }
} else {
- fname = hillsfname[i];
+ if(mw_n_>1) {
+ stringstream out; out << j;
+ fname = hillsfname[i]+"."+out.str();
+ } else {
+ fname = hillsfname[i];
+ }
}
IFile *ifile = new IFile();
ifile->link(*this);
--
GitLab