diff --git a/src/REPLICA/fix_pimd_langevin.cpp b/src/REPLICA/fix_pimd_langevin.cpp index 58b9ec6726..75280fd3d5 100644 --- a/src/REPLICA/fix_pimd_langevin.cpp +++ b/src/REPLICA/fix_pimd_langevin.cpp @@ -67,13 +67,12 @@ static std::map Ensembles{{NVE, "NVE"}, {NVT, "NVT"}, {NPH, "N FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) : 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), + bufsortedall(nullptr), outsorted(nullptr), buftransall(nullptr), tagsendall(nullptr), + tagrecvall(nullptr), bufsendall(nullptr), bufrecvall(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) + _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; @@ -126,10 +125,9 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) : else if (strcmp(arg[i + 1], "baoab") == 0) integrator = BAOAB; else - error->universe_all( - FLERR, - "Unknown integrator parameter for fix pimd/langevin. Only obabo and baoab " - "integrators are supported!"); + error->universe_all(FLERR, + "Unknown integrator parameter for fix pimd/langevin. Only obabo and " + "baoab integrators are supported!"); } else if (strcmp(arg[i], "ensemble") == 0) { if (strcmp(arg[i + 1], "nve") == 0) { ensemble = NVE; @@ -273,7 +271,7 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) : fixedpoint[0] = 0.5 * (domain->boxlo[0] + domain->boxhi[0]); fixedpoint[1] = 0.5 * (domain->boxlo[1] + domain->boxhi[1]); fixedpoint[2] = 0.5 * (domain->boxlo[2] + domain->boxhi[2]); - if (pstat_flag) { p_hydro = (p_target[0] + p_target[1] + p_target[2]) / pdim; } + if (pstat_flag) p_hydro = (p_target[0] + p_target[1] + p_target[2]) / pdim; // initialize Marsaglia RNG with processor-unique seed