tests for MANYBODY almost complete (efbf9807) · Commits · 郑智淋 / lammps

unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml

0 → 100644

+155 −0

Original line number	Diff line number	Diff line
		---
		lammps_version: 5 May 2020
		date_generated: Wed May 27 10:27:56 202
		epsilon: 5e-13
		prerequisites: ! \|
		pair tersoff/mod
		pre_commands: ! \|
		variable newton_pair delete
		variable newton_pair index on
		post_commands: ! ""
		input_file: in.manybody
		pair_style: tersoff/mod
		pair_coeff: ! \|
		* * Si.tersoff.mod Si Si Si Si Si Si Si Si
		extract: ! ""
		natoms: 64
		init_vdwl: -271.724273648021
		init_coul: 0
		init_stress: ! \|2-
		4.5327307609410205e+01 4.8520624491107604e+01 4.9902937603449253e+01 -9.5506101395831298e+00 3.2604807162960689e+01 3.7958926469664576e+00
		init_forces: ! \|2
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		run_vdwl: -275.301478992035
		run_coul: 0
		run_stress: ! \|2-
		3.7648596612475586e+01 4.0392775754357999e+01 4.2450922933587087e+01 -6.7686158075529761e+00 2.6503184957410216e+01 6.7047212014675468e+00
		run_forces: ! \|2
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		62 -3.4780481910334862e+00 3.0637872432615314e+00 -2.3553887395800706e+00
		...

unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml

0 → 100644

+155 −0

Original line number	Diff line number	Diff line
		---
		lammps_version: 5 May 2020
		date_generated: Wed May 27 10:28:17 202
		epsilon: 5e-13
		prerequisites: ! \|
		pair tersoff/mod/c
		pre_commands: ! \|
		variable newton_pair delete
		variable newton_pair index on
		post_commands: ! ""
		input_file: in.manybody
		pair_style: tersoff/mod/c
		pair_coeff: ! \|
		* * Si.tersoff.modc Si Si Si Si Si Si Si Si
		extract: ! ""
		natoms: 64
		init_vdwl: -270.221167046491
		init_coul: 0
		init_stress: ! \|2-
		3.7721371080158519e+01 4.0406255097836009e+01 4.5487367411373484e+01 -4.8266606949369901e+00 4.8727889805432568e+01 1.1408515692636302e+01
		init_forces: ! \|2
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		run_vdwl: -275.794870368791
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		run_stress: ! \|2-
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		run_forces: ! \|2
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		62 -3.9929704993382833e+00 3.2977536362004498e+00 -2.1647714388871426e+00
		...

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