Loading doc/pair_reax.html +33 −39 Original line number Diff line number Diff line Loading @@ -79,41 +79,9 @@ charges. energy contributions, with the exception of the Coulombic and charge equilibration contributions which are stored in the thermo variable <I>ecoul</I>. The output of these quantities is controlled by the <A HREF = "thermo.html">thermo</A> command. <A HREF = "thermo.html">thermo</A> command. See below for how to access a more detailed breakdown of ReaxFF energies. </P> <P>This pair style also tallies a breakdown of the total ReaxFF potential energy into sub-categories, which can be accessed via the <A HREF = "compute_pair.html">pair compute style</A> command. The 14 entries in the vector generated by the compute pair command correspond to the following sub-categories (the variable names in italics match those used in the ReaxFF FORTRAN library): </P> <OL><LI><I>eb</I> = bond energy <LI><I>ea</I> = atom energy <LI><I>elp</I> = lone-pair energy <LI><I>emol</I> = molecule energy (always 0.0) <LI><I>ev</I> = valence angle energy <LI><I>epen</I> = double-bond valence angle penalty <LI><I>ecoa</I> = valence angle conjugation energy <LI><I>ehb</I> = hydrogen bond energy <LI><I>et</I> = torsion energy <LI><I>eco</I> = conjugation energy <LI><I>ew</I> = van der Waals energy <LI><I>ep</I> = Coulomb energy <LI><I>efi</I> = electric field energy (always 0.0) <LI><I>eqeq</I> = charge equilibration energy </OL> <P>In order to print these quantities to the log file (with descriptive column headings) the following LAMMPS commands can be included in the input script: </P> <PRE>compute reax all pair reax variable eb equal c_reax[1] variable ea equal c_reax[2] \: variable eqeq equal c_reax[14] thermo_style custom step temp epair v_eb v_ea ... v_eqeq </PRE> <P>Only a single pair_coeff command is used with the <I>reax</I> style which specifies a ReaxFF potential file with parameters for all needed elements. These are mapped to LAMMPS atom types by specifying N Loading Loading @@ -170,12 +138,38 @@ script that reads a restart file. <A HREF = "run_style.html">run_style respa</A> command. It does not support the <I>inner</I>, <I>middle</I>, <I>outer</I> keywords. </P> <P><B>Restrictions:</B> <P>This pair style tallies a breakdown of the total ReaxFF potential energy into sub-categories, which can be accessed via the <A HREF = "compute_pair.html">compute pair</A> command as a vector of values of length 14. The 14 values correspond to the following sub-categories (the variable names in italics match those used in the ReaxFF FORTRAN library): </P> <P>This pair style is part of the "reax" package. It is only enabled if LAMMPS was built with that package, which also requires the REAX library be built and linked with LAMMPS. See the <A HREF = "Section_start.html#2_3">Making LAMMPS</A> section for more info. <OL><LI><I>eb</I> = bond energy <LI><I>ea</I> = atom energy <LI><I>elp</I> = lone-pair energy <LI><I>emol</I> = molecule energy (always 0.0) <LI><I>ev</I> = valence angle energy <LI><I>epen</I> = double-bond valence angle penalty <LI><I>ecoa</I> = valence angle conjugation energy <LI><I>ehb</I> = hydrogen bond energy <LI><I>et</I> = torsion energy <LI><I>eco</I> = conjugation energy <LI><I>ew</I> = van der Waals energy <LI><I>ep</I> = Coulomb energy <LI><I>efi</I> = electric field energy (always 0.0) <LI><I>eqeq</I> = charge equilibration energy </OL> <P>To print these quantities to the log file (with descriptive column headings) the following commands could be included in an input script: </P> <PRE>compute reax all pair reax variable eb equal c_reax[1] variable ea equal c_reax[2] ... variable eqeq equal c_reax[14] thermo_style custom step temp epair v_eb v_ea ... v_eqeq </PRE> <P><B>Restrictions:</B> </P> <P>The ReaxFF potential files provided with LAMMPS in the potentials directory are parameterized for real <A HREF = "units.html">units</A>. You can use Loading doc/pair_reax.txt +33 −39 Original line number Diff line number Diff line Loading @@ -76,40 +76,8 @@ The thermo variable {evdwl} stores the sum of all the ReaxFF potential energy contributions, with the exception of the Coulombic and charge equilibration contributions which are stored in the thermo variable {ecoul}. The output of these quantities is controlled by the "thermo"_thermo.html command. This pair style also tallies a breakdown of the total ReaxFF potential energy into sub-categories, which can be accessed via the "pair compute style"_compute_pair.html command. The 14 entries in the vector generated by the compute pair command correspond to the following sub-categories (the variable names in italics match those used in the ReaxFF FORTRAN library): {eb} = bond energy {ea} = atom energy {elp} = lone-pair energy {emol} = molecule energy (always 0.0) {ev} = valence angle energy {epen} = double-bond valence angle penalty {ecoa} = valence angle conjugation energy {ehb} = hydrogen bond energy {et} = torsion energy {eco} = conjugation energy {ew} = van der Waals energy {ep} = Coulomb energy {efi} = electric field energy (always 0.0) {eqeq} = charge equilibration energy :ol In order to print these quantities to the log file (with descriptive column headings) the following LAMMPS commands can be included in the input script: compute reax all pair reax variable eb equal c_reax\[1\] variable ea equal c_reax\[2\] \: variable eqeq equal c_reax\[14\] thermo_style custom step temp epair v_eb v_ea ... v_eqeq :pre "thermo"_thermo.html command. See below for how to access a more detailed breakdown of ReaxFF energies. Only a single pair_coeff command is used with the {reax} style which specifies a ReaxFF potential file with parameters for all needed Loading Loading @@ -167,12 +135,38 @@ This pair style can only be used via the {pair} keyword of the "run_style respa"_run_style.html command. It does not support the {inner}, {middle}, {outer} keywords. [Restrictions:] This pair style tallies a breakdown of the total ReaxFF potential energy into sub-categories, which can be accessed via the "compute pair"_compute_pair.html command as a vector of values of length 14. The 14 values correspond to the following sub-categories (the variable names in italics match those used in the ReaxFF FORTRAN library): This pair style is part of the "reax" package. It is only enabled if LAMMPS was built with that package, which also requires the REAX library be built and linked with LAMMPS. See the "Making LAMMPS"_Section_start.html#2_3 section for more info. {eb} = bond energy {ea} = atom energy {elp} = lone-pair energy {emol} = molecule energy (always 0.0) {ev} = valence angle energy {epen} = double-bond valence angle penalty {ecoa} = valence angle conjugation energy {ehb} = hydrogen bond energy {et} = torsion energy {eco} = conjugation energy {ew} = van der Waals energy {ep} = Coulomb energy {efi} = electric field energy (always 0.0) {eqeq} = charge equilibration energy :ol To print these quantities to the log file (with descriptive column headings) the following commands could be included in an input script: compute reax all pair reax variable eb equal c_reax\[1\] variable ea equal c_reax\[2\] ... variable eqeq equal c_reax\[14\] thermo_style custom step temp epair v_eb v_ea ... v_eqeq :pre [Restrictions:] The ReaxFF potential files provided with LAMMPS in the potentials directory are parameterized for real "units"_units.html. You can use Loading Loading
doc/pair_reax.html +33 −39 Original line number Diff line number Diff line Loading @@ -79,41 +79,9 @@ charges. energy contributions, with the exception of the Coulombic and charge equilibration contributions which are stored in the thermo variable <I>ecoul</I>. The output of these quantities is controlled by the <A HREF = "thermo.html">thermo</A> command. <A HREF = "thermo.html">thermo</A> command. See below for how to access a more detailed breakdown of ReaxFF energies. </P> <P>This pair style also tallies a breakdown of the total ReaxFF potential energy into sub-categories, which can be accessed via the <A HREF = "compute_pair.html">pair compute style</A> command. The 14 entries in the vector generated by the compute pair command correspond to the following sub-categories (the variable names in italics match those used in the ReaxFF FORTRAN library): </P> <OL><LI><I>eb</I> = bond energy <LI><I>ea</I> = atom energy <LI><I>elp</I> = lone-pair energy <LI><I>emol</I> = molecule energy (always 0.0) <LI><I>ev</I> = valence angle energy <LI><I>epen</I> = double-bond valence angle penalty <LI><I>ecoa</I> = valence angle conjugation energy <LI><I>ehb</I> = hydrogen bond energy <LI><I>et</I> = torsion energy <LI><I>eco</I> = conjugation energy <LI><I>ew</I> = van der Waals energy <LI><I>ep</I> = Coulomb energy <LI><I>efi</I> = electric field energy (always 0.0) <LI><I>eqeq</I> = charge equilibration energy </OL> <P>In order to print these quantities to the log file (with descriptive column headings) the following LAMMPS commands can be included in the input script: </P> <PRE>compute reax all pair reax variable eb equal c_reax[1] variable ea equal c_reax[2] \: variable eqeq equal c_reax[14] thermo_style custom step temp epair v_eb v_ea ... v_eqeq </PRE> <P>Only a single pair_coeff command is used with the <I>reax</I> style which specifies a ReaxFF potential file with parameters for all needed elements. These are mapped to LAMMPS atom types by specifying N Loading Loading @@ -170,12 +138,38 @@ script that reads a restart file. <A HREF = "run_style.html">run_style respa</A> command. It does not support the <I>inner</I>, <I>middle</I>, <I>outer</I> keywords. </P> <P><B>Restrictions:</B> <P>This pair style tallies a breakdown of the total ReaxFF potential energy into sub-categories, which can be accessed via the <A HREF = "compute_pair.html">compute pair</A> command as a vector of values of length 14. The 14 values correspond to the following sub-categories (the variable names in italics match those used in the ReaxFF FORTRAN library): </P> <P>This pair style is part of the "reax" package. It is only enabled if LAMMPS was built with that package, which also requires the REAX library be built and linked with LAMMPS. See the <A HREF = "Section_start.html#2_3">Making LAMMPS</A> section for more info. <OL><LI><I>eb</I> = bond energy <LI><I>ea</I> = atom energy <LI><I>elp</I> = lone-pair energy <LI><I>emol</I> = molecule energy (always 0.0) <LI><I>ev</I> = valence angle energy <LI><I>epen</I> = double-bond valence angle penalty <LI><I>ecoa</I> = valence angle conjugation energy <LI><I>ehb</I> = hydrogen bond energy <LI><I>et</I> = torsion energy <LI><I>eco</I> = conjugation energy <LI><I>ew</I> = van der Waals energy <LI><I>ep</I> = Coulomb energy <LI><I>efi</I> = electric field energy (always 0.0) <LI><I>eqeq</I> = charge equilibration energy </OL> <P>To print these quantities to the log file (with descriptive column headings) the following commands could be included in an input script: </P> <PRE>compute reax all pair reax variable eb equal c_reax[1] variable ea equal c_reax[2] ... variable eqeq equal c_reax[14] thermo_style custom step temp epair v_eb v_ea ... v_eqeq </PRE> <P><B>Restrictions:</B> </P> <P>The ReaxFF potential files provided with LAMMPS in the potentials directory are parameterized for real <A HREF = "units.html">units</A>. You can use Loading
doc/pair_reax.txt +33 −39 Original line number Diff line number Diff line Loading @@ -76,40 +76,8 @@ The thermo variable {evdwl} stores the sum of all the ReaxFF potential energy contributions, with the exception of the Coulombic and charge equilibration contributions which are stored in the thermo variable {ecoul}. The output of these quantities is controlled by the "thermo"_thermo.html command. This pair style also tallies a breakdown of the total ReaxFF potential energy into sub-categories, which can be accessed via the "pair compute style"_compute_pair.html command. The 14 entries in the vector generated by the compute pair command correspond to the following sub-categories (the variable names in italics match those used in the ReaxFF FORTRAN library): {eb} = bond energy {ea} = atom energy {elp} = lone-pair energy {emol} = molecule energy (always 0.0) {ev} = valence angle energy {epen} = double-bond valence angle penalty {ecoa} = valence angle conjugation energy {ehb} = hydrogen bond energy {et} = torsion energy {eco} = conjugation energy {ew} = van der Waals energy {ep} = Coulomb energy {efi} = electric field energy (always 0.0) {eqeq} = charge equilibration energy :ol In order to print these quantities to the log file (with descriptive column headings) the following LAMMPS commands can be included in the input script: compute reax all pair reax variable eb equal c_reax\[1\] variable ea equal c_reax\[2\] \: variable eqeq equal c_reax\[14\] thermo_style custom step temp epair v_eb v_ea ... v_eqeq :pre "thermo"_thermo.html command. See below for how to access a more detailed breakdown of ReaxFF energies. Only a single pair_coeff command is used with the {reax} style which specifies a ReaxFF potential file with parameters for all needed Loading Loading @@ -167,12 +135,38 @@ This pair style can only be used via the {pair} keyword of the "run_style respa"_run_style.html command. It does not support the {inner}, {middle}, {outer} keywords. [Restrictions:] This pair style tallies a breakdown of the total ReaxFF potential energy into sub-categories, which can be accessed via the "compute pair"_compute_pair.html command as a vector of values of length 14. The 14 values correspond to the following sub-categories (the variable names in italics match those used in the ReaxFF FORTRAN library): This pair style is part of the "reax" package. It is only enabled if LAMMPS was built with that package, which also requires the REAX library be built and linked with LAMMPS. See the "Making LAMMPS"_Section_start.html#2_3 section for more info. {eb} = bond energy {ea} = atom energy {elp} = lone-pair energy {emol} = molecule energy (always 0.0) {ev} = valence angle energy {epen} = double-bond valence angle penalty {ecoa} = valence angle conjugation energy {ehb} = hydrogen bond energy {et} = torsion energy {eco} = conjugation energy {ew} = van der Waals energy {ep} = Coulomb energy {efi} = electric field energy (always 0.0) {eqeq} = charge equilibration energy :ol To print these quantities to the log file (with descriptive column headings) the following commands could be included in an input script: compute reax all pair reax variable eb equal c_reax\[1\] variable ea equal c_reax\[2\] ... variable eqeq equal c_reax\[14\] thermo_style custom step temp epair v_eb v_ea ... v_eqeq :pre [Restrictions:] The ReaxFF potential files provided with LAMMPS in the potentials directory are parameterized for real "units"_units.html. You can use Loading
