From 7a07b343aa9d1a5539eef656e1ce36f07ddbaa65 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Mon, 5 Feb 2018 23:56:50 +0100
Subject: [PATCH] cs2back: mpi+openmp
---
src/isdb/CS2Backbone.cpp | 7 ++++++-
1 file changed, 6 insertions(+), 1 deletion(-)
diff --git a/src/isdb/CS2Backbone.cpp b/src/isdb/CS2Backbone.cpp
index 9f93ad000..a87952324 100644
--- a/src/isdb/CS2Backbone.cpp
+++ b/src/isdb/CS2Backbone.cpp
@@ -978,7 +978,12 @@ void CS2Backbone::calculate()
double score = 0.;
+ unsigned nt=OpenMP::getNumThreads();
+ if(nt*stride*10>chemicalshifts.size()) nt=chemicalshifts.size()/stride/10;
+ if(nt==0) nt=1;
+
// a single loop over all chemical shifts
+ #pragma omp parallel for reduction(+:score) num_threads(nt)
for(unsigned cs=rank; cs<chemicalshifts.size(); cs+=stride) {
const unsigned kdx=cs*max_cs_atoms;
const ChemicalShift *myfrag = &chemicalshifts[cs];
@@ -1302,6 +1307,7 @@ void CS2Backbone::calculate()
/* Metainference */
if(getDoScore()) {
score = getScore();
+ #pragma omp parallel for num_threads(nt)
for(unsigned cs=rank; cs<chemicalshifts.size(); cs+=stride) {
const unsigned kdx=cs*max_cs_atoms;
const double fact = getMetaDer(cs);
@@ -1343,7 +1349,6 @@ void CS2Backbone::calculate()
void CS2Backbone::update_neighb() {
max_cs_atoms=0;
// cycle over chemical shifts
- #pragma omp parallel for num_threads(OpenMP::getNumThreads())
for(unsigned cs=0; cs<chemicalshifts.size(); cs++) {
const unsigned boxsize = getNumberOfAtoms();
chemicalshifts[cs].box_nb.clear();
--
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