forked from lijiext/lammps
Removed output_itemized_energy(), added compute pair support
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5076 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -78,6 +78,39 @@ equilibration contributions which are stored in the thermo variable
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{ecoul}. The output of these quantities is controlled by the
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"thermo"_thermo.html command.
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This pair style also tallies a breakdown of the total ReaxFF potential
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energy into sub-categories, which can be accessed via the
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"pair compute style"_compute_pair.html command. The 14 entries
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in the vector generated by the compute pair command correspond
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to the following sub-categories (the variable names in italics match those
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used in the ReaxFF FORTRAN library):
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{eb} = bond energy
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{ea} = atom energy
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{elp} = lone-pair energy
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{emol} = molecule energy (always 0.0)
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{ev} = valence angle energy
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{epen} = double-bond valence angle penalty
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{ecoa} = valence angle conjugation energy
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{ehb} = hydrogen bond energy
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{et} = torsion energy
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{eco} = conjugation energy
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{ew} = van der Waals energy
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{ep} = Coulomb energy
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{efi} = electric field energy (always 0.0)
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{eqeq} = charge equilibration energy :ol
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In order to print these quantities to the log file (with descriptive
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column headings) the following LAMMPS commands can be
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included in the input script:
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compute reax all pair reax
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variable eb equal c_reax\[1\]
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variable ea equal c_reax\[2\]
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\:
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variable eqeq equal c_reax\[14\]
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thermo_style custom step temp epair v_eb v_ea ... v_eqeq :pre
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Only a single pair_coeff command is used with the {reax} style which
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specifies a ReaxFF potential file with parameters for all needed
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elements. These are mapped to LAMMPS atom types by specifying N
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