diff --git a/src/ASPHERE/compute_erotate_asphere.cpp b/src/ASPHERE/compute_erotate_asphere.cpp index 4321c623c1..0d794d60e6 100644 --- a/src/ASPHERE/compute_erotate_asphere.cpp +++ b/src/ASPHERE/compute_erotate_asphere.cpp @@ -71,7 +71,7 @@ void ComputeERotateAsphere::init() for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) if (shape[type[i]][0] == 0.0) - error->one("Compue erotate/asphere requires extended particles"); + error->one("Compute erotate/asphere requires extended particles"); pfactor = 0.5 * force->mvv2e; calculate_inertia(); diff --git a/src/ASPHERE/compute_temp_asphere.cpp b/src/ASPHERE/compute_temp_asphere.cpp index c7e7377aea..c171cae23e 100755 --- a/src/ASPHERE/compute_temp_asphere.cpp +++ b/src/ASPHERE/compute_temp_asphere.cpp @@ -96,7 +96,7 @@ void ComputeTempAsphere::init() for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) if (shape[type[i]][0] == 0.0) - error->one("Compue temp/asphere requires extended particles"); + error->one("Compute temp/asphere requires extended particles"); if (tempbias) { int i = modify->find_compute(id_bias); diff --git a/src/COLLOID/pair_lubricate.cpp b/src/COLLOID/pair_lubricate.cpp index 775d77d17c..1bf9cb4e31 100644 --- a/src/COLLOID/pair_lubricate.cpp +++ b/src/COLLOID/pair_lubricate.cpp @@ -393,7 +393,7 @@ void PairLubricate::init_style() if (!atom->quat_flag || !atom->torque_flag || !atom->avec->shape_type) error->all("Pair lubricate requires atom attributes quat, torque, shape"); if (atom->radius_flag || atom->rmass_flag) - error->all("Pair lubricate cannot be used with atom attributes" + error->all("Pair lubricate cannot be used with atom attributes " "diameter or rmass"); // insure all particle shapes are finite-size, spherical, and monodisperse diff --git a/src/MOLECULE/fix_bond_swap.cpp b/src/MOLECULE/fix_bond_swap.cpp index 91263ae423..0fb1c3ad35 100644 --- a/src/MOLECULE/fix_bond_swap.cpp +++ b/src/MOLECULE/fix_bond_swap.cpp @@ -114,7 +114,8 @@ void FixBondSwap::init() error->all("Must use atom style with molecule IDs with fix bond/swap"); int icompute = modify->find_compute(id_temp); - if (icompute < 0) error->all("Temp ID for fix bond/swap does not exist"); + if (icompute < 0) + error->all("Temperature ID for fix bond/swap does not exist"); temperature = modify->compute[icompute]; // pair and bonds must be defined @@ -604,11 +605,11 @@ int FixBondSwap::modify_param(int narg, char **arg) strcpy(id_temp,arg[1]); int icompute = modify->find_compute(id_temp); - if (icompute < 0) error->all("Could not find fix_modify temp ID"); + if (icompute < 0) error->all("Could not find fix_modify temperature ID"); temperature = modify->compute[icompute]; if (temperature->tempflag == 0) - error->all("Fix_modify temp ID does not compute temperature"); + error->all("Fix_modify temperature ID does not compute temperature"); if (temperature->igroup != igroup && comm->me == 0) error->warning("Group for fix_modify temp != fix group"); return 2; diff --git a/src/REAX/fix_reax_bonds.cpp b/src/REAX/fix_reax_bonds.cpp index 90bac301aa..5961b8ed08 100644 --- a/src/REAX/fix_reax_bonds.cpp +++ b/src/REAX/fix_reax_bonds.cpp @@ -193,7 +193,7 @@ void FixReaxBonds::OutputReaxBonds(int timestep, FILE *fp) numbonds = nint(buf[j+1]); if (numbonds > nsbmax_most) { char str[128]; - sprintf(str,"numbonds > nsbmax_most"); + sprintf(str,"Fix reax/bonds numbonds > nsbmax_most"); error->one(str); } diff --git a/src/compute_heat_flux.cpp b/src/compute_heat_flux.cpp index 320cab75a2..27acd59a6e 100644 --- a/src/compute_heat_flux.cpp +++ b/src/compute_heat_flux.cpp @@ -55,7 +55,7 @@ ComputeHeatFlux::ComputeHeatFlux(LAMMPS *lmp, int narg, char **arg) : strcpy(id_atomPE,arg[3]); int icompute = modify->find_compute(id_atomPE); - if (icompute < 0) error->all("Could not find compute heat/flux pe/atom ID"); + if (icompute < 0) error->all("Could not find compute heat/flux compute ID"); if (modify->compute[icompute]->peatomflag == 0) error->all("Compute heat/flux compute ID does not compute pe/atom"); @@ -83,7 +83,7 @@ void ComputeHeatFlux::init() int icompute = modify->find_compute(id_atomPE); if (icompute < 0) - error->all("Pe/atom ID for compute heat/flux does not exist"); + error->all("Compute ID for compute heat/flux does not exist"); atomPE = modify->compute[icompute]; pair = force->pair; diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp index e4e2f47ffb..1a587bb781 100644 --- a/src/compute_pressure.cpp +++ b/src/compute_pressure.cpp @@ -56,9 +56,10 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) : strcpy(id_temp,arg[3]); int icompute = modify->find_compute(id_temp); - if (icompute < 0) error->all("Could not find compute pressure temp ID"); + if (icompute < 0) + error->all("Could not find compute pressure temperature ID"); if (modify->compute[icompute]->tempflag == 0) - error->all("Compute pressure temp ID does not compute temperature"); + error->all("Compute pressure temperature ID does not compute temperature"); // process optional args @@ -117,7 +118,8 @@ void ComputePressure::init() // fixes could have changed or compute_modify could have changed it int icompute = modify->find_compute(id_temp); - if (icompute < 0) error->all("Could not find compute pressure temp ID"); + if (icompute < 0) + error->all("Could not find compute pressure temperature ID"); temperature = modify->compute[icompute]; // detect contributions to virial diff --git a/src/compute_temp_profile.cpp b/src/compute_temp_profile.cpp index b3b4c04f3b..140e906e91 100644 --- a/src/compute_temp_profile.cpp +++ b/src/compute_temp_profile.cpp @@ -67,7 +67,7 @@ ComputeTempProfile::ComputeTempProfile(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[6],"z") == 0) { if (narg != 8) error->all("Illegal compute temp/profile command"); if (domain->dimension == 2) - error->all("Compute temp/profile command cannot bin z for 2d systems"); + error->all("Compute temp/profile cannot bin z for 2d systems"); nbinz = atoi(arg[7]); } else if (strcmp(arg[6],"xy") == 0) { if (narg != 9) error->all("Illegal compute temp/profile command"); @@ -76,19 +76,19 @@ ComputeTempProfile::ComputeTempProfile(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[6],"yz") == 0) { if (narg != 9) error->all("Illegal compute temp/profile command"); if (domain->dimension == 2) - error->all("Compute temp/profile command cannot bin z for 2d systems"); + error->all("Compute temp/profile cannot bin z for 2d systems"); nbiny = atoi(arg[7]); nbinz = atoi(arg[8]); } else if (strcmp(arg[6],"xz") == 0) { if (narg != 9) error->all("Illegal compute temp/profile command"); if (domain->dimension == 2) - error->all("Compute temp/profile command cannot bin z for 2d systems"); + error->all("Compute temp/profile cannot bin z for 2d systems"); nbinx = atoi(arg[7]); nbinz = atoi(arg[8]); } else if (strcmp(arg[6],"xyz") == 0) { if (narg != 10) error->all("Illegal compute temp/profile command"); if (domain->dimension == 2) - error->all("Compute temp/profile command cannot bin z for 2d systems"); + error->all("Compute temp/profile cannot bin z for 2d systems"); nbinx = atoi(arg[7]); nbiny = atoi(arg[8]); nbinz = atoi(arg[9]); diff --git a/src/fix_box_relax.cpp b/src/fix_box_relax.cpp index 0ae65fa808..860b1ec679 100644 --- a/src/fix_box_relax.cpp +++ b/src/fix_box_relax.cpp @@ -1,4 +1,4 @@ -/* ---------------------------------------------------------------------- +,/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov @@ -117,18 +117,18 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) : // error checks if (press_couple == XY && (p_flag[0] == 0 || p_flag[1] == 0)) - error->all("Invalid fix box/relax command"); + error->all("Illegal fix box/relax command"); if (press_couple == YZ && (p_flag[1] == 0 || p_flag[2] == 0)) - error->all("Invalid fix box/relax command"); + error->all("Illegal fix box/relax command"); if (press_couple == XZ && (p_flag[0] == 0 || p_flag[2] == 0)) - error->all("Invalid fix box/relax command"); + error->all("Illegal fix box/relax command"); if (press_couple == XY && p_target[0] != p_target[1]) - error->all("Invalid fix box/relax command"); + error->all("Illegal fix box/relax command"); if (press_couple == YZ && p_target[1] != p_target[2]) - error->all("Invalid fix box/relax command"); + error->all("Illegal fix box/relax command"); if (press_couple == XZ && p_target[0] != p_target[2]) - error->all("Invalid fix box/relax command"); + error->all("Illegal fix box/relax command"); if (p_flag[0] && domain->xperiodic == 0) error->all("Cannot use fix box/relax on a non-periodic dimension"); @@ -211,11 +211,12 @@ void FixBoxRelax::init() // set temperature and pressure ptrs int icompute = modify->find_compute(id_temp); - if (icompute < 0) error->all("Temp ID for fix box/relax does not exist"); + if (icompute < 0) + error->all("Temperature ID for fix box/relax does not exist"); temperature = modify->compute[icompute]; icompute = modify->find_compute(id_press); - if (icompute < 0) error->all("Press ID for fix box/relax does not exist"); + if (icompute < 0) error->all("Pressure ID for fix box/relax does not exist"); pressure = modify->compute[icompute]; // initial box dimensions @@ -458,15 +459,15 @@ int FixBoxRelax::modify_param(int narg, char **arg) strcpy(id_temp,arg[1]); int icompute = modify->find_compute(arg[1]); - if (icompute < 0) error->all("Could not find fix_modify temp ID"); + if (icompute < 0) error->all("Could not find fix_modify temperature ID"); temperature = modify->compute[icompute]; if (temperature->tempflag == 0) - error->all("Fix_modify temp ID does not compute temperature"); + error->all("Fix_modify temperature ID does not compute temperature"); if (temperature->igroup != 0 && comm->me == 0) error->warning("Temperature for fix modify is not for group all"); - // reset id_temp of pressure to new temp ID + // reset id_temp of pressure to new temperature ID icompute = modify->find_compute(id_press); if (icompute < 0) error->all("Pressure ID for fix modify does not exist"); diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index a02a6737ab..5adb461a38 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -283,11 +283,11 @@ int FixLangevin::modify_param(int narg, char **arg) strcpy(id_temp,arg[1]); int icompute = modify->find_compute(id_temp); - if (icompute < 0) error->all("Could not find fix_modify temp ID"); + if (icompute < 0) error->all("Could not find fix_modify temperature ID"); temperature = modify->compute[icompute]; if (temperature->tempflag == 0) - error->all("Fix_modify temp ID does not compute temperature"); + error->all("Fix_modify temperature ID does not compute temperature"); if (temperature->igroup != igroup && comm->me == 0) error->warning("Group for fix_modify temp != fix group"); return 2; diff --git a/src/fix_nph.cpp b/src/fix_nph.cpp index df8317aab0..6865060c22 100644 --- a/src/fix_nph.cpp +++ b/src/fix_nph.cpp @@ -262,11 +262,11 @@ void FixNPH::init() // set temperature and pressure ptrs int icompute = modify->find_compute(id_temp); - if (icompute < 0) error->all("Temp ID for fix nph does not exist"); + if (icompute < 0) error->all("Temperature ID for fix nph does not exist"); temperature = modify->compute[icompute]; icompute = modify->find_compute(id_press); - if (icompute < 0) error->all("Press ID for fix nph does not exist"); + if (icompute < 0) error->all("Pressure ID for fix nph does not exist"); pressure = modify->compute[icompute]; // set timesteps and frequencies @@ -808,18 +808,18 @@ int FixNPH::modify_param(int narg, char **arg) strcpy(id_temp,arg[1]); int icompute = modify->find_compute(id_temp); - if (icompute < 0) error->all("Could not find fix_modify temp ID"); + if (icompute < 0) error->all("Could not find fix_modify temperature ID"); temperature = modify->compute[icompute]; if (temperature->tempflag == 0) - error->all("Fix_modify temp ID does not compute temperature"); + error->all("Fix_modify temperature ID does not compute temperature"); if (temperature->igroup != 0 && comm->me == 0) error->warning("Temperature for NPH is not for group all"); - // reset id_temp of pressure to new temp ID + // reset id_temp of pressure to new temperature ID icompute = modify->find_compute(id_press); - if (icompute < 0) error->all("Press ID for fix npt does not exist"); + if (icompute < 0) error->all("Pressure ID for fix npt does not exist"); modify->compute[icompute]->reset_extra_compute(id_temp); return 2; @@ -836,11 +836,11 @@ int FixNPH::modify_param(int narg, char **arg) strcpy(id_press,arg[1]); int icompute = modify->find_compute(id_press); - if (icompute < 0) error->all("Could not find fix_modify press ID"); + if (icompute < 0) error->all("Could not find fix_modify pressure ID"); pressure = modify->compute[icompute]; if (pressure->pressflag == 0) - error->all("Fix_modify press ID does not compute pressure"); + error->all("Fix_modify pressure ID does not compute pressure"); return 2; } return 0; diff --git a/src/fix_npt.cpp b/src/fix_npt.cpp index ccafd4d8af..2fc51b37be 100644 --- a/src/fix_npt.cpp +++ b/src/fix_npt.cpp @@ -274,14 +274,14 @@ void FixNPT::init() // set temperature and pressure ptrs int icompute = modify->find_compute(id_temp); - if (icompute < 0) error->all("Temp ID for fix npt does not exist"); + if (icompute < 0) error->all("Temperature ID for fix npt does not exist"); temperature = modify->compute[icompute]; if (temperature->tempbias) which = BIAS; else which = NOBIAS; icompute = modify->find_compute(id_press); - if (icompute < 0) error->all("Press ID for fix npt does not exist"); + if (icompute < 0) error->all("Pressure ID for fix npt does not exist"); pressure = modify->compute[icompute]; // set timesteps and frequencies @@ -949,15 +949,15 @@ int FixNPT::modify_param(int narg, char **arg) strcpy(id_temp,arg[1]); int icompute = modify->find_compute(arg[1]); - if (icompute < 0) error->all("Could not find fix_modify temp ID"); + if (icompute < 0) error->all("Could not find fix_modify temperature ID"); temperature = modify->compute[icompute]; if (temperature->tempflag == 0) - error->all("Fix_modify temp ID does not compute temperature"); + error->all("Fix_modify temperature ID does not compute temperature"); if (temperature->igroup != 0 && comm->me == 0) error->warning("Temperature for fix modify is not for group all"); - // reset id_temp of pressure to new temp ID + // reset id_temp of pressure to new temperature ID icompute = modify->find_compute(id_press); if (icompute < 0) error->all("Pressure ID for fix modify does not exist"); diff --git a/src/fix_nvt.cpp b/src/fix_nvt.cpp index 8b91b7f2fe..b9f545e59c 100644 --- a/src/fix_nvt.cpp +++ b/src/fix_nvt.cpp @@ -118,7 +118,7 @@ int FixNVT::setmask() void FixNVT::init() { int icompute = modify->find_compute(id_temp); - if (icompute < 0) error->all("Temp ID for fix nvt does not exist"); + if (icompute < 0) error->all("Temperature ID for fix nvt does not exist"); temperature = modify->compute[icompute]; if (temperature->tempbias) which = BIAS; @@ -510,11 +510,11 @@ int FixNVT::modify_param(int narg, char **arg) strcpy(id_temp,arg[1]); int icompute = modify->find_compute(id_temp); - if (icompute < 0) error->all("Could not find fix_modify temp ID"); + if (icompute < 0) error->all("Could not find fix_modify temperature ID"); temperature = modify->compute[icompute]; if (temperature->tempflag == 0) - error->all("Fix_modify temp ID does not compute temperature"); + error->all("Fix_modify temperature ID does not compute temperature"); if (temperature->igroup != igroup && comm->me == 0) error->warning("Group for fix_modify temp != fix group"); return 2; diff --git a/src/fix_press_berendsen.cpp b/src/fix_press_berendsen.cpp index dfac528192..0329787aa3 100644 --- a/src/fix_press_berendsen.cpp +++ b/src/fix_press_berendsen.cpp @@ -248,7 +248,7 @@ void FixPressBerendsen::init() int icompute = modify->find_compute(id_temp); if (icompute < 0) - error->all("Temp ID for fix press/berendsen does not exist"); + error->all("Temperature ID for fix press/berendsen does not exist"); temperature = modify->compute[icompute]; if (temperature->tempbias) which = BIAS; @@ -256,7 +256,7 @@ void FixPressBerendsen::init() icompute = modify->find_compute(id_press); if (icompute < 0) - error->all("Press ID for fix press/berendsen does not exist"); + error->all("Pressure ID for fix press/berendsen does not exist"); pressure = modify->compute[icompute]; // Kspace setting @@ -430,19 +430,19 @@ int FixPressBerendsen::modify_param(int narg, char **arg) strcpy(id_temp,arg[1]); int icompute = modify->find_compute(arg[1]); - if (icompute < 0) error->all("Could not find fix_modify temp ID"); + if (icompute < 0) error->all("Could not find fix_modify temperature ID"); temperature = modify->compute[icompute]; if (temperature->tempflag == 0) - error->all("Fix_modify temp ID does not compute temperature"); + error->all("Fix_modify temperature ID does not compute temperature"); if (temperature->igroup != 0 && comm->me == 0) error->warning("Temperature for NPT is not for group all"); - // reset id_temp of pressure to new temp ID + // reset id_temp of pressure to new temperature ID icompute = modify->find_compute(id_press); if (icompute < 0) - error->all("Press ID for fix press/berendsen does not exist"); + error->all("Pressure ID for fix press/berendsen does not exist"); modify->compute[icompute]->reset_extra_compute(id_temp); return 2; @@ -459,11 +459,11 @@ int FixPressBerendsen::modify_param(int narg, char **arg) strcpy(id_press,arg[1]); int icompute = modify->find_compute(arg[1]); - if (icompute < 0) error->all("Could not find fix_modify press ID"); + if (icompute < 0) error->all("Could not find fix_modify pressure ID"); pressure = modify->compute[icompute]; if (pressure->pressflag == 0) - error->all("Fix_modify press ID does not compute pressure"); + error->all("Fix_modify pressure ID does not compute pressure"); return 2; } return 0; diff --git a/src/fix_temp_berendsen.cpp b/src/fix_temp_berendsen.cpp index a8fe04ac44..5c8a7cbe84 100644 --- a/src/fix_temp_berendsen.cpp +++ b/src/fix_temp_berendsen.cpp @@ -89,7 +89,7 @@ void FixTempBerendsen::init() { int icompute = modify->find_compute(id_temp); if (icompute < 0) - error->all("Temp ID for fix temp/berendsen does not exist"); + error->all("Temperature ID for fix temp/berendsen does not exist"); temperature = modify->compute[icompute]; if (temperature->tempbias) which = BIAS; @@ -153,11 +153,11 @@ int FixTempBerendsen::modify_param(int narg, char **arg) strcpy(id_temp,arg[1]); int icompute = modify->find_compute(id_temp); - if (icompute < 0) error->all("Could not find fix_modify temp ID"); + if (icompute < 0) error->all("Could not find fix_modify temperature ID"); temperature = modify->compute[icompute]; if (temperature->tempflag == 0) - error->all("Fix_modify temp ID does not compute temperature"); + error->all("Fix_modify temperature ID does not compute temperature"); if (temperature->igroup != igroup && comm->me == 0) error->warning("Group for fix_modify temp != fix group"); return 2; diff --git a/src/fix_temp_rescale.cpp b/src/fix_temp_rescale.cpp index 6bc9b47f17..8b0a876bab 100644 --- a/src/fix_temp_rescale.cpp +++ b/src/fix_temp_rescale.cpp @@ -93,7 +93,8 @@ int FixTempRescale::setmask() void FixTempRescale::init() { int icompute = modify->find_compute(id_temp); - if (icompute < 0) error->all("Temp ID for fix temp/rescale does not exist"); + if (icompute < 0) + error->all("Temperature ID for fix temp/rescale does not exist"); temperature = modify->compute[icompute]; if (temperature->tempbias) which = BIAS; @@ -167,11 +168,11 @@ int FixTempRescale::modify_param(int narg, char **arg) strcpy(id_temp,arg[1]); int icompute = modify->find_compute(id_temp); - if (icompute < 0) error->all("Could not find fix_modify temp ID"); + if (icompute < 0) error->all("Could not find fix_modify temperature ID"); temperature = modify->compute[icompute]; if (temperature->tempflag == 0) - error->all("Fix_modify temp ID does not compute temperature"); + error->all("Fix_modify temperature ID does not compute temperature"); if (temperature->igroup != igroup && comm->me == 0) error->warning("Group for fix_modify temp != fix group"); return 2; diff --git a/src/fix_ttm.cpp b/src/fix_ttm.cpp index 3fdbd7109d..062f498288 100644 --- a/src/fix_ttm.cpp +++ b/src/fix_ttm.cpp @@ -87,7 +87,7 @@ FixTTM::FixTTM(LAMMPS *lmp, int narg, char **arg) : // error check - if (seed <= 0) error->all("Fix ttm seed must be >= 0"); + if (seed <= 0) error->all("Invalid random number seed in fix ttm command"); if (electronic_specific_heat <= 0.0) error->all("Fix ttm electronic_specific_heat must be > 0.0"); if (electronic_density <= 0.0) @@ -261,7 +261,7 @@ void FixTTM::post_force(int vflag) while (iznode < 0) iznode += nznodes; if (T_electron[ixnode][iynode][iznode] < 0) - error->all("Electronic temperature dropped to below zero"); + error->all("Electronic temperature dropped below zero"); double tsqrt = sqrt(T_electron[ixnode][iynode][iznode]); diff --git a/src/group.cpp b/src/group.cpp index 2a7a395960..e9e790192d 100644 --- a/src/group.cpp +++ b/src/group.cpp @@ -94,7 +94,7 @@ void Group::assign(int narg, char **arg) if (strcmp(arg[1],"delete") == 0) { int igroup = find(arg[0]); - if (igroup == -1) error->all("Could not find delete group ID"); + if (igroup == -1) error->all("Could not find group delete group ID"); if (igroup == 0) error->all("Cannot delete group all"); for (i = 0; i < modify->nfix; i++) if (modify->fix[i]->igroup == igroup) diff --git a/src/style_meam.h b/src/style_meam.h index e69de29bb2..221a363f11 100644 --- a/src/style_meam.h +++ b/src/style_meam.h @@ -0,0 +1,20 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://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. +------------------------------------------------------------------------- */ + +#ifdef PairInclude +#include "pair_meam.h" +#endif + +#ifdef PairClass +PairStyle(meam,PairMEAM) +#endif diff --git a/src/style_poems.h b/src/style_poems.h index e69de29bb2..0434d02bf8 100644 --- a/src/style_poems.h +++ b/src/style_poems.h @@ -0,0 +1,20 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://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. +------------------------------------------------------------------------- */ + +#ifdef FixInclude +#include "fix_poems.h" +#endif + +#ifdef FixClass +FixStyle(poems,FixPOEMS) +#endif diff --git a/src/thermo.cpp b/src/thermo.cpp index e6ff2920dc..dcbc5a3aca 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -372,23 +372,25 @@ void Thermo::modify_params(int narg, char **arg) strcpy(id_compute[index_temp],arg[iarg+1]); int icompute = modify->find_compute(arg[iarg+1]); - if (icompute < 0) error->all("Could not find thermo_modify temp ID"); + if (icompute < 0) + error->all("Could not find thermo_modify temperature ID"); temperature = modify->compute[icompute]; if (temperature->tempflag == 0) - error->all("Thermo_modify temp ID does not compute temperature"); + error->all("Thermo_modify temperature ID does not " + "compute temperature"); if (temperature->igroup != 0 && comm->me == 0) error->warning("Temperature for thermo pressure is not for group all"); - // reset id_temp of pressure to new temp ID + // reset id_temp of pressure to new temperature ID // either pressure currently being used by thermo or "thermo_press" if (index_press_scalar >= 0) { icompute = modify->find_compute(id_compute[index_press_scalar]); - if (icompute < 0) error->all("Press ID for thermo does not exist"); + if (icompute < 0) error->all("Pressure ID for thermo does not exist"); } else if (index_press_vector >= 0) { icompute = modify->find_compute(id_compute[index_press_vector]); - if (icompute < 0) error->all("Press ID for thermo does not exist"); + if (icompute < 0) error->all("Pressure ID for thermo does not exist"); } else icompute = modify->find_compute((char *) "thermo_press"); modify->compute[icompute]->reset_extra_compute(arg[iarg+1]); @@ -414,11 +416,11 @@ void Thermo::modify_params(int narg, char **arg) } int icompute = modify->find_compute(arg[iarg+1]); - if (icompute < 0) error->all("Could not find thermo_modify press ID"); + if (icompute < 0) error->all("Could not find thermo_modify pressure ID"); pressure = modify->compute[icompute]; if (pressure->pressflag == 0) - error->all("Thermo_modify press ID does not compute pressure"); + error->all("Thermo_modify pressure ID does not compute pressure"); iarg += 2; diff --git a/src/velocity.cpp b/src/velocity.cpp index 70ca09065b..fff687bf30 100644 --- a/src/velocity.cpp +++ b/src/velocity.cpp @@ -626,10 +626,10 @@ void Velocity::options(int narg, char **arg) for (icompute = 0; icompute < modify->ncompute; icompute++) if (strcmp(arg[iarg+1],modify->compute[icompute]->id) == 0) break; if (icompute == modify->ncompute) - error->all("Could not find velocity temp ID"); + error->all("Could not find velocity temperature ID"); temperature = modify->compute[icompute]; if (temperature->tempflag == 0) - error->all("Velocity temp ID does not compute temperature"); + error->all("Velocity temperature ID does not compute temperature"); iarg += 2; } else if (strcmp(arg[iarg],"loop") == 0) { if (iarg+2 > narg) error->all("Illegal velocity command");