diff --git a/src/REPLICA/fix_pimd_langevin.cpp b/src/REPLICA/fix_pimd_langevin.cpp index 0af08b43b3..e4e60520d1 100644 --- a/src/REPLICA/fix_pimd_langevin.cpp +++ b/src/REPLICA/fix_pimd_langevin.cpp @@ -64,31 +64,23 @@ enum { SINGLE_PROC, MULTI_PROC }; /* ---------------------------------------------------------------------- */ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), random(nullptr), c_pe(nullptr), c_press(nullptr) + Fix(lmp, narg, arg), mass(nullptr), plansend(nullptr), planrecv(nullptr), tagsend(nullptr), + tagrecv(nullptr), bufsend(nullptr), bufrecv(nullptr), bufbeads(nullptr), bufsorted(nullptr), + bufsortedall(nullptr), outsorted(nullptr), buftransall(nullptr), bufsendall(nullptr), + bufrecvall(nullptr), tagsendall(nullptr), tagrecvall(nullptr), counts(nullptr), + displacements(nullptr), lam(nullptr), M_x2xp(nullptr), M_xp2x(nullptr), M_f2fp(nullptr), + M_fp2f(nullptr), modeindex(nullptr), tau_k(nullptr), c1_k(nullptr), c2_k(nullptr), + _omega_k(nullptr), Lan_s(nullptr), Lan_c(nullptr), , random(nullptr), xc(nullptr), + xcall(nullptr), x_unwrap(nullptr), id_pe(nullptr), id_press(nullptr), c_pe(nullptr), + c_press(nullptr) { restart_global = 1; time_integrate = 1; - tagsend = tagrecv = nullptr; - bufsend = bufrecv = nullptr; - bufsendall = bufrecvall = nullptr; - bufsorted = bufsortedall = nullptr; - outsorted = buftransall = nullptr; ntotal = 0; maxlocal = maxunwrap = maxxc = 0; - bufbeads = nullptr; - x_unwrap = xc = nullptr; - xcall = nullptr; - counts = nullptr; sizeplan = 0; - plansend = planrecv = nullptr; - - M_x2xp = M_xp2x = M_f2fp = M_fp2f = nullptr; - lam = nullptr; - modeindex = nullptr; - - mass = nullptr; method = NMPIMD; ensemble = NVT; @@ -97,6 +89,7 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) : barostat = BZP; fmass = 1.0; np = universe->nworlds; + inverse_np = 1.0 / np; sp = 1.0; temp = 298.15; Lan_temp = 298.15; @@ -155,8 +148,8 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) : pstat_flag = 1; } else error->universe_all(FLERR, - "Unknown ensemble parameter for fix pimd/langevin. Only nve, nvt, nph, and npt " - "ensembles are supported!"); + "Unknown ensemble parameter for fix pimd/langevin. Only nve, nvt, nph, " + "and npt ensembles are supported!"); } else if (strcmp(arg[i], "fmass") == 0) { fmass = utils::numeric(FLERR, arg[i + 1], false, lmp); if (fmass < 0.0 || fmass > np) @@ -170,10 +163,9 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) : else if (strcmp(arg[i + 1], "normal") == 0) fmmode = NORMAL; else - error->universe_all( - FLERR, - "Unknown fictitious mass mode for fix pimd/langevin. Only physical mass and " - "normal mode mass are supported!"); + error->universe_all(FLERR, + "Unknown fictitious mass mode for fix pimd/langevin. Only physical " + "mass and normal mode mass are supported!"); } else if (strcmp(arg[i], "scale") == 0) { pilescale = utils::numeric(FLERR, arg[i + 1], false, lmp); if (pilescale < 0.0) @@ -409,7 +401,6 @@ void FixPIMDLangevin::init() // prepare the constants masstotal = group->mass(igroup); - inverse_np = 1.0 / np; double planck; if (strcmp(update->unit_style, "lj") == 0) {