/*
* Copyright 2009-2020 The VOTCA Development Team
* (http://www.votca.org)
*
* Licensed under the Apache License, Version 2.0 (the "License")
*
* You may not use this file except in compliance with the License.
* You may obtain a copy of the License at
*
* http://www.apache.org/licenses/LICENSE-2.0
*
* Unless required by applicable law or agreed to in writing, software
* distributed under the License is distributed on an "AS IS" BASIS,
* WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
* See the License for the specific language governing permissions and
* limitations under the License.
*
*/
/// For an earlier history see ctp repo commit
/// 77795ea591b29e664153f9404c8655ba28dc14e9
// Third party includes
#include <boost/algorithm/string.hpp>
#include <boost/format.hpp>
#include <libint2/initialize.h>
// Local VOTCA includes
#include "votca/xtp/parallelxjobcalc.h"
using boost::format;
namespace votca {
namespace xtp {
template <typename JobContainer>
bool ParallelXJobCalc<JobContainer>::Evaluate(const Topology &top) {
libint2::initialize();
// INITIALIZE PROGRESS OBSERVER
std::string progFile = _jobfile;
std::unique_ptr<JobOperator> master = std::unique_ptr<JobOperator>(
new JobOperator(-1, top, *this, _openmp_threads));
master->getLogger().setReportLevel(Log::current_level);
master->getLogger().setMultithreading(true);
master->getLogger().setPreface(Log::info, "\nMST INF");
master->getLogger().setPreface(Log::error, "\nMST ERR");
master->getLogger().setPreface(Log::warning, "\nMST WAR");
master->getLogger().setPreface(Log::debug, "\nMST DBG");
_progObs->InitFromProgFile(progFile, *(master.get()));
// CREATE + EXECUTE THREADS (XJOB HANDLERS)
std::vector<std::unique_ptr<JobOperator>> jobOps;
for (Index id = 0; id < _nThreads; id++) {
jobOps.push_back(std::unique_ptr<JobOperator>(
new JobOperator(id, top, *this, _openmp_threads)));
}
for (Index id = 0; id < _nThreads; ++id) {
CustomizeLogger(*jobOps[id]);
}
if (!_maverick) {
std::cout << std::endl; // REQUIRED FOR PROGRESS BAR IN OBSERVER
}
for (Index id = 0; id < _nThreads; id++) {
jobOps[id]->Start();
}
for (Index id = 0; id < _nThreads; id++) {
jobOps[id]->WaitDone();
}
if (!_maverick) {
for (Index id = 0; id < _nThreads; id++) {
std::cout << std::endl << (jobOps[id]->getLogger()) << std::flush;
}
}
jobOps.clear();
// SYNC REMAINING COMPLETE JOBS
_progObs->SyncWithProgFile(*(master.get()));
libint2::finalize();
return true;
}
template <typename JobContainer>
void ParallelXJobCalc<JobContainer>::JobOperator::Run() {
OPENMP::setMaxThreads(_openmp_threads);
while (true) {
Job *job = _master._progObs->RequestNextJob(*this);
if (job == nullptr) {
break;
} else {
Result res = this->_master.EvalJob(_top, *job, *this);
this->_master._progObs->ReportJobDone(*job, res, *this);
}
}
}
template <typename JobContainer>
void ParallelXJobCalc<JobContainer>::ParseCommonOptions(
const tools::Property &options) {
std::cout << "\n... ... Initialized with " << _nThreads << " threads.\n";
_maverick = (_nThreads == 1) ? true : false;
std::cout << "\n... ... Using " << _openmp_threads << " openmp threads for "
<< _nThreads << "x" << _openmp_threads << "="
<< _nThreads * _openmp_threads << " total threads." << std::flush;
_jobfile = options.get(".job_file").as<std::string>();
_mapfile = options.get(".map_file").as<std::string>();
}
template <typename JobContainer>
void ParallelXJobCalc<JobContainer>::CustomizeLogger(QMThread &thread) {
// CONFIGURE LOGGER
Logger &log = thread.getLogger();
log.setReportLevel(Log::current_level);
log.setMultithreading(_maverick);
log.setPreface(Log::info,
(format("\nT%1$02d INF ...") % thread.getId()).str());
log.setPreface(Log::error,
(format("\nT%1$02d ERR ...") % thread.getId()).str());
log.setPreface(Log::warning,
(format("\nT%1$02d WAR ...") % thread.getId()).str());
log.setPreface(Log::debug,
(format("\nT%1$02d DBG ...") % thread.getId()).str());
}
template <typename JobContainer>
tools::Property ParallelXJobCalc<JobContainer>::UpdateGWBSEOptions(
const tools::Property &options) {
tools::Property gwbse_options = options.get(".gwbse_options");
gwbse_options.get(".gwbse").add("basisset",
options.get("basisset").as<std::string>());
gwbse_options.get(".gwbse").add("auxbasisset",
options.get("auxbasisset").as<std::string>());
gwbse_options.get(".gwbse.vxc")
.add("functional", options.get("functional").as<std::string>());
return gwbse_options;
}
template <typename JobContainer>
tools::Property ParallelXJobCalc<JobContainer>::UpdateDFTOptions(
const tools::Property &options) {
tools::Property package_options = options.get(".dftpackage");
package_options.get("package").add("basisset",
options.get("basisset").as<std::string>());
package_options.get("package").add(
"auxbasisset", options.get("auxbasisset").as<std::string>());
package_options.get("package").add(
"functional", options.get("functional").as<std::string>());
return package_options;
}
// REGISTER PARALLEL CALCULATORS
template class ParallelXJobCalc<std::vector<Job>>;
} // namespace xtp
} // namespace votca