diff --git a/src/USER-MISC/fix_grem.cpp b/src/USER-MISC/fix_grem.cpp index 51ee1ff5924fd0a150ce09751615f25deb1d9893..543e76543807053a5da3f7b7b74c2d56c68f2c48 100644 --- a/src/USER-MISC/fix_grem.cpp +++ b/src/USER-MISC/fix_grem.cpp @@ -13,7 +13,7 @@ Force scaling fix for gREM. Cite: http://dx.doi.org/10.1063/1.3432176 Cite: http://dx.doi.org/10.1021/acs.jpcb.5b07614 - + ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- @@ -61,7 +61,7 @@ FixGrem::FixGrem(LAMMPS *lmp, int narg, char **arg) : lambda = force->numeric(FLERR,arg[3]); eta = force->numeric(FLERR,arg[4]); h0 = force->numeric(FLERR,arg[5]); - + int n = strlen(arg[6])+1; id_npt = new char[n]; strcpy(id_npt,arg[6]); @@ -101,7 +101,7 @@ FixGrem::FixGrem(LAMMPS *lmp, int narg, char **arg) : newarg[4] = id; modify->add_compute(5,newarg); delete [] newarg; - + // create a new compute ke style // id = fix-ID + ke @@ -249,7 +249,7 @@ void FixGrem::post_force(int vflag) double **f = atom->f; int *mask = atom->mask; int nlocal = atom->nlocal; - + double tmpvolume = domain->xprd * domain->yprd * domain->zprd; double tmppe = pe->compute_scalar(); // potential energy @@ -257,7 +257,7 @@ void FixGrem::post_force(int vflag) double teffective = lambda+eta*(tmpenthalpy-h0); scale_grem = tbath/teffective; - + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { f[i][0] *= scale_grem; diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index d2dce41b227d15911f91a943c6cf6f00d2d15c19..df760dbaa51bd3c01beb6bb5c39ae14859d90a5e 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -53,7 +53,7 @@ enum{ISO,ANISO,TRICLINIC}; FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), rfix(NULL), id_dilate(NULL), irregular(NULL), id_temp(NULL), id_press(NULL), eta(NULL), eta_dot(NULL), eta_dotdot(NULL), -eta_mass(NULL), etap(NULL), etap_dot(NULL), etap_dotdot(NULL), +eta_mass(NULL), etap(NULL), etap_dot(NULL), etap_dotdot(NULL), etap_mass(NULL) { if (narg < 4) error->all(FLERR,"Illegal fix nvt/npt/nph command"); @@ -442,7 +442,7 @@ etap_mass(NULL) if (!atom->mu_flag) error->all(FLERR,"Using update dipole flag requires atom attribute mu"); } - + if ((tstat_flag && t_period <= 0.0) || (p_flag[0] && p_period[0] <= 0.0) || (p_flag[1] && p_period[1] <= 0.0) || @@ -477,9 +477,9 @@ etap_mass(NULL) // pre_exchange only required if flips can occur due to shape changes - if (flipflag && (p_flag[3] || p_flag[4] || p_flag[5])) + if (flipflag && (p_flag[3] || p_flag[4] || p_flag[5])) pre_exchange_flag = 1; - if (flipflag && (domain->yz != 0.0 || domain->xz != 0.0 || + if (flipflag && (domain->yz != 0.0 || domain->xz != 0.0 || domain->xy != 0.0)) pre_exchange_flag = 1; } @@ -732,7 +732,7 @@ void FixNH::setup(int vflag) t_current = temperature->compute_scalar(); tdof = temperature->dof; - + // t_target is needed by NVT and NPT in compute_scalar() // If no thermostat or using fix nphug, // t_target must be defined by other means.