Loading doc/src/angle_table.txt +10 −0 Original line number Diff line number Diff line Loading @@ -143,6 +143,16 @@ instructions on how to use the accelerated styles effectively. :line [Restart info:] This angle style writes the settings for the "angle_style table" command to "binary restart files"_restart.html, so a angle_style command does not need to specified in an input script that reads a restart file. However, the coefficient information is not stored in the restart file, since it is tabulated in the potential files. Thus, angle_coeff commands do need to be specified in the restart input script. [Restrictions:] This angle style can only be used if LAMMPS was built with the Loading doc/src/bond_table.txt +10 −0 Original line number Diff line number Diff line Loading @@ -140,6 +140,16 @@ instructions on how to use the accelerated styles effectively. :line [Restart info:] This bond style writes the settings for the "bond_style table" command to "binary restart files"_restart.html, so a bond_style command does not need to specified in an input script that reads a restart file. However, the coefficient information is not stored in the restart file, since it is tabulated in the potential files. Thus, bond_coeff commands do need to be specified in the restart input script. [Restrictions:] This bond style can only be used if LAMMPS was built with the MOLECULE Loading doc/src/dihedral_table.txt +10 −0 Original line number Diff line number Diff line Loading @@ -191,6 +191,16 @@ switch"_Run_options.html when you invoke LAMMPS, or you can use the See the "Speed packages"_Speed_packages.html doc page for more instructions on how to use the accelerated styles effectively. [Restart info:] This dihedral style writes the settings for the "dihedral_style table" command to "binary restart files"_restart.html, so a dihedral_style command does not need to specified in an input script that reads a restart file. However, the coefficient information is not stored in the restart file, since it is tabulated in the potential files. Thus, dihedral_coeff commands do need to be specified in the restart input script. [Restrictions:] This dihedral style can only be used if LAMMPS was built with the Loading doc/src/dihedral_table_cut.txt +10 −0 Original line number Diff line number Diff line Loading @@ -189,6 +189,16 @@ Note that one file can contain many sections, each with a tabulated potential. LAMMPS reads the file section by section until it finds one that matches the specified keyword. [Restart info:] This dihedral style writes the settings for the "dihedral_style table/cut" command to "binary restart files"_restart.html, so a dihedral_style command does not need to specified in an input script that reads a restart file. However, the coefficient information is not stored in the restart file, since it is tabulated in the potential files. Thus, dihedral_coeff commands do need to be specified in the restart input script. [Restrictions:] This dihedral style can only be used if LAMMPS was built with the Loading src/MOLECULE/angle_table.cpp +20 −3 Original line number Diff line number Diff line Loading @@ -277,6 +277,25 @@ double AngleTable::equilibrium_angle(int i) ------------------------------------------------------------------------- */ void AngleTable::write_restart(FILE *fp) { write_restart_settings(fp); } /* ---------------------------------------------------------------------- proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ void AngleTable::read_restart(FILE *fp) { read_restart_settings(fp); allocate(); } /* ---------------------------------------------------------------------- proc 0 writes to restart file ------------------------------------------------------------------------- */ void AngleTable::write_restart_settings(FILE *fp) { fwrite(&tabstyle,sizeof(int),1,fp); fwrite(&tablength,sizeof(int),1,fp); Loading @@ -286,7 +305,7 @@ void AngleTable::write_restart(FILE *fp) proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ void AngleTable::read_restart(FILE *fp) void AngleTable::read_restart_settings(FILE *fp) { if (comm->me == 0) { fread(&tabstyle,sizeof(int),1,fp); Loading @@ -294,8 +313,6 @@ void AngleTable::read_restart(FILE *fp) } MPI_Bcast(&tabstyle,1,MPI_INT,0,world); MPI_Bcast(&tablength,1,MPI_INT,0,world); allocate(); } /* ---------------------------------------------------------------------- */ Loading Loading
doc/src/angle_table.txt +10 −0 Original line number Diff line number Diff line Loading @@ -143,6 +143,16 @@ instructions on how to use the accelerated styles effectively. :line [Restart info:] This angle style writes the settings for the "angle_style table" command to "binary restart files"_restart.html, so a angle_style command does not need to specified in an input script that reads a restart file. However, the coefficient information is not stored in the restart file, since it is tabulated in the potential files. Thus, angle_coeff commands do need to be specified in the restart input script. [Restrictions:] This angle style can only be used if LAMMPS was built with the Loading
doc/src/bond_table.txt +10 −0 Original line number Diff line number Diff line Loading @@ -140,6 +140,16 @@ instructions on how to use the accelerated styles effectively. :line [Restart info:] This bond style writes the settings for the "bond_style table" command to "binary restart files"_restart.html, so a bond_style command does not need to specified in an input script that reads a restart file. However, the coefficient information is not stored in the restart file, since it is tabulated in the potential files. Thus, bond_coeff commands do need to be specified in the restart input script. [Restrictions:] This bond style can only be used if LAMMPS was built with the MOLECULE Loading
doc/src/dihedral_table.txt +10 −0 Original line number Diff line number Diff line Loading @@ -191,6 +191,16 @@ switch"_Run_options.html when you invoke LAMMPS, or you can use the See the "Speed packages"_Speed_packages.html doc page for more instructions on how to use the accelerated styles effectively. [Restart info:] This dihedral style writes the settings for the "dihedral_style table" command to "binary restart files"_restart.html, so a dihedral_style command does not need to specified in an input script that reads a restart file. However, the coefficient information is not stored in the restart file, since it is tabulated in the potential files. Thus, dihedral_coeff commands do need to be specified in the restart input script. [Restrictions:] This dihedral style can only be used if LAMMPS was built with the Loading
doc/src/dihedral_table_cut.txt +10 −0 Original line number Diff line number Diff line Loading @@ -189,6 +189,16 @@ Note that one file can contain many sections, each with a tabulated potential. LAMMPS reads the file section by section until it finds one that matches the specified keyword. [Restart info:] This dihedral style writes the settings for the "dihedral_style table/cut" command to "binary restart files"_restart.html, so a dihedral_style command does not need to specified in an input script that reads a restart file. However, the coefficient information is not stored in the restart file, since it is tabulated in the potential files. Thus, dihedral_coeff commands do need to be specified in the restart input script. [Restrictions:] This dihedral style can only be used if LAMMPS was built with the Loading
src/MOLECULE/angle_table.cpp +20 −3 Original line number Diff line number Diff line Loading @@ -277,6 +277,25 @@ double AngleTable::equilibrium_angle(int i) ------------------------------------------------------------------------- */ void AngleTable::write_restart(FILE *fp) { write_restart_settings(fp); } /* ---------------------------------------------------------------------- proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ void AngleTable::read_restart(FILE *fp) { read_restart_settings(fp); allocate(); } /* ---------------------------------------------------------------------- proc 0 writes to restart file ------------------------------------------------------------------------- */ void AngleTable::write_restart_settings(FILE *fp) { fwrite(&tabstyle,sizeof(int),1,fp); fwrite(&tablength,sizeof(int),1,fp); Loading @@ -286,7 +305,7 @@ void AngleTable::write_restart(FILE *fp) proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ void AngleTable::read_restart(FILE *fp) void AngleTable::read_restart_settings(FILE *fp) { if (comm->me == 0) { fread(&tabstyle,sizeof(int),1,fp); Loading @@ -294,8 +313,6 @@ void AngleTable::read_restart(FILE *fp) } MPI_Bcast(&tabstyle,1,MPI_INT,0,world); MPI_Bcast(&tablength,1,MPI_INT,0,world); allocate(); } /* ---------------------------------------------------------------------- */ Loading
