SPFDynamics.cpp

/*
 * Copyright (c) 2004-present, The University of Notre Dame. All rights
 * reserved.
 *
 * Redistribution and use in source and binary forms, with or without
 * modification, are permitted provided that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright notice,
 *    this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright notice,
 *    this list of conditions and the following disclaimer in the documentation
 *    and/or other materials provided with the distribution.
 *
 * 3. Neither the name of the copyright holder nor the names of its
 *    contributors may be used to endorse or promote products derived from
 *    this software without specific prior written permission.
 *
 * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
 * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
 * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
 * ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
 * LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
 * CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
 * SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
 * INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN
 * CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
 * ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
 * POSSIBILITY OF SUCH DAMAGE.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *
 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 */
 
#include "integrators/SPFDynamics.hpp"
 
#include <config.h>
 
#include "primitives/Molecule.hpp"
#include "rnemd/SPFForceManager.hpp"
#include "utils/Constants.hpp"
 
namespace OpenMD {
 
  void SPFDynamics::postStep() {
    RealType difference;
 
    if (needVelocityScaling) {
      difference = snap->getTime() - currThermal;
 
      if (difference > 0 || fabs(difference) <= OpenMD::epsilon) {
        velocitizer_->randomize(targetScalingTemp);
        currThermal += thermalTime;
      }
    }
 
    if (useRNEMD) {
      difference = snap->getTime() - currRNEMD;
 
      if (difference > 0 || fabs(difference) <= OpenMD::epsilon) {
        rnemd_->doRNEMD();
        currRNEMD += RNEMD_exchangeTime;
      }
 
      if (RNEMD::SPFForceManager* spfForceManager =
              dynamic_cast<RNEMD::SPFForceManager*>(forceMan_)) {
        if (rnemd_->failedLastKick()) {
          snap->clearDerivedProperties();
 
          spfForceManager->combineForcesAndTorques();
          spfForceManager->updatePotentials();
          spfForceManager->updateVirialTensor();
 
          Snapshot tempSourceSnap =
              spfForceManager->getTemporarySourceSnapshot();
 
          snap->atomData.velocity      = tempSourceSnap.atomData.velocity;
          snap->rigidbodyData.velocity = tempSourceSnap.rigidbodyData.velocity;
          snap->cgData.velocity        = tempSourceSnap.cgData.velocity;
 
          // Angular velocities
          snap->atomData.angularMomentum =
              tempSourceSnap.atomData.angularMomentum;
          snap->rigidbodyData.angularMomentum =
              tempSourceSnap.rigidbodyData.angularMomentum;
 
          this->moveB();
        }
      } else {
        snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
                 "SPFDynamics cannot be used with the "
                 "default ForceManager.\n");
        painCave.isFatal  = 1;
        painCave.severity = OPENMD_ERROR;
        simError();
      }
 
      rnemd_->collectData();
    }
 
    saveConservedQuantity();
 
    difference = snap->getTime() - currSample;
 
    if (difference > 0 || fabs(difference) <= OpenMD::epsilon) {
      dumpWriter->writeDumpAndEor();
      currSample += sampleTime;
    }
 
    difference = snap->getTime() - currStatus;
 
    if (difference > 0 || fabs(difference) <= OpenMD::epsilon) {
      stats->collectStats();
 
      statWriter->writeStat();
 
      progressBar->setStatus(snap->getTime(), runTime);
      progressBar->update();
 
      needPotential = false;
      needVirial    = false;
      currStatus += statusTime;
    }
 
    // Write to RNEMD file every timestep
    if (useRNEMD) { rnemd_->writeOutputFile(); }
 
    difference = snap->getTime() - currReset;
 
    if (needReset && (difference > 0 || fabs(difference) <= OpenMD::epsilon)) {
      resetIntegrator();
      currReset += resetTime;
    }
 
    // save snapshot
    info_->getSnapshotManager()->advance();
 
    // increase time
    snap->increaseTime(dt);
  }
}  // namespace OpenMD