// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ #include "fix_npt_gpu.h" #include "error.h" #include "modify.h" using namespace LAMMPS_NS; using namespace FixConst; /* ---------------------------------------------------------------------- */ FixNPTGPU::FixNPTGPU(LAMMPS *lmp, int narg, char **arg) : FixNHGPU(lmp, narg, arg) { if (!tstat_flag) error->all(FLERR,"Temperature control must be used with fix npt/gpu"); if (!pstat_flag) error->all(FLERR,"Pressure control must be used with fix npt/gpu"); // create a new compute temp style // id = fix-ID + temp // compute group = all since pressure is always global (group all) // and thus its KE/temperature contribution should use group all id_temp = utils::strdup(std::string(id)+"_temp"); modify->add_compute(fmt::format("{} all temp",id_temp)); tcomputeflag = 1; // create a new compute pressure style // id = fix-ID + press, compute group = all // pass id_temp as 4th arg to pressure constructor id_press = utils::strdup(std::string(id)+"_press"); modify->add_compute(std::string(id_press)+" all pressure "+id_temp); pcomputeflag = 1; }