update log files for comb examples (ab924e4f) · Commits · 郑智淋 / lammps

examples/comb/ffield.comb

deleted100644 → 0

+1 −98

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		# DATE: 2011-02-22 DATE: 2010-12-17 CONTRIBUTOR: Tzu-Ray Shan, tnshan@sandia.gov CITATION: Shan, Devine, Sinnott and Phillpot, Phys Rev B, 81, 125328 (2010)
		# COMB parameters for various elements (Si, Cu, Hf, Ti, O) and mixtures (their oxides and alloys)
		# Edited by Tzu-Ray Shan from MSE, Univ. FL in Apr 2010
		#
		# Elements currently available: Si, Cu, Hf, Ti
		# Oxides currently available: Si-O, Cu-O, Hf-O, Ti-O
		# Other interactions available: Cu-Ti, Cu-Si, Si-Hf
		#
		# Si parameter set from (JG Yu, SB Sinnott, SR Phillpot, Phys. Rev. B 75 085311 2007)
		# ,and (TR Shan, BD Devine, SR Phillpot, SB Sinnott, to be sub to Phys. Rev. B)
		# O parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010)
		# Cu parameter set from (BD Devine, TR Shan, SB Sinnott, SR Phillpot, to be sub to Phys. Rev. B)
		# Hf parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010)
		# Ti parameter set from (TR Shan, SR Phillpot, SB Sinnott, in preparation)
		#
		# Multiple entries can be added to this file, LAMMPS reads the ones it needs
		# Only M-O are added in the potential table, using mixing rules to generate desired alloy (A-B) parameters
		# 8 entries for a desired A-B type: AAA, BBB, AAB, ABA, ABB, BAA, BBA, BBA
		# 27 entries for a system containing three elements A, B and C
		# These entries are in LAMMPS "metal" units
		#
		Hf Hf Hf 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.85 0.20 2.069563 2.069563 707.53 707.53 0 0 0.008 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0
		Ti Ti Ti 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.43 0.05 2.082408 2.082408 546.386 546.386 0 0 0.0084 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 2.46820415900968 0 0.151351003255176 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0
		O O O 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.8 0.2 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0
		Cu Cu Cu 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 3.0 0.05 2.794608 2.794608 952.693 952.693 0.077 0.0095 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0
		Si Si Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.90 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0
		Zr Zr Zr 1 0 1 0 1 0 0.929 0.929 39.9454 39.9454 3.8 0.31 1.857 1.857 382.6 382.6 0 0 0 0 0 0 1 1 1 1 -4 4 1.64 -1.5 -4 4 1.64 -1.5 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0
		U U U 1 0 1 0 4.346966 0.77617 0.832 0.832 162.6 162.6 3.9 0.15 1.835 1.835 795.6 795.6 0 0 0 0 0 0 1 1 1 1 -4 4 2 -2 -4 4 2 -2 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0
		#
		Si O O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 109.47 0.3122 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
		O Si Si 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 143.73 2.6 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0
		Si O Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
		O Si O 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.20 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0
		Si Si O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.80 0.25 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0
		O O Si 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.25 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0
		#
		Si Cu Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 3.05 0.15 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -7 1 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0
		Cu Si Si 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 3.05 0.15 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -7 1 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0
		Si Cu Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 3.05 0.15 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -7 1 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0
		Cu Si Cu 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 3.05 0.15 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -7 1 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0
		Si Si Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.90 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0
		Cu Cu Si 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 3.25 0.10 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -7 1 0.1677645 -0.161007 -7 1 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0
		#
		Si O Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1.276957 0.452693 1.032042 1.354486 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
		Cu O Si 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.55 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -7 1 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0
		Si Cu O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 3.05 0.15 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1.276957 0.452693 1.032042 1.354486 -4 4 1.651725 -1.658949 -7 1 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0
		Cu Si O 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 3.05 0.15 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1.0 1.0 1.0 1.0 -7 1 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0
		O Si Cu 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1.0 1.0 1.0 1.0 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0
		O Cu Si 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.55 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -1.8349 5.5046 0.00148 -0.00112 -7 1 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0
		#
		Cu O O 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.80 0.15 2.794608 5.36 952.693 3326.69 0 0 0 180.0 2.518789 0 0.100000 1.097775 0.584713 1.666072 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0
		O Cu Cu 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.80 0.15 5.36 2.794608 3326.69 952.693 0 0 0 109.47 0.007858 0 0.100000 1.097775 0.584713 1.666072 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0
		Cu O Cu 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.80 0.15 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0
		O Cu O 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.80 0.15 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0
		Cu Cu O 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 3.30 0.15 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0
		O O Cu 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.20 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0
		#
		Si Hf Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0
		Hf Si Si 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0
		Si Hf Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0
		Hf Si Hf 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0
		Si Si Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 3.26 0.15 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0
		Hf Hf Si 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.26 0.15 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.92875 4.83958 4.83958 12 0
		#
		Si O Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 3.196 0.21 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0
		Hf O Si 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.196 0.21 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.28 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.922011 4.83958 0.971086 12 0.32
		Si Hf O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0
		Hf Si O 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0
		O Si Hf 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.196 0.21 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0
		O Hf Si 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.196 0.21 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.28 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.30
		#
		Hf O O 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.30 0.075 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.28 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.32
		O Hf Hf 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.30 0.075 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.28 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.32
		Hf O Hf 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.30 0.075 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.28 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.32
		O Hf O 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.30 0.075 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.28 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.32
		Hf Hf O 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.30 0.075 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0.0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0
		O O Hf 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.10 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0.0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.0
		#
		Ti O O 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 90 0.403105 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0
		O Ti Ti 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 130.54 0.202777 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0
		Ti O Ti 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0
		O Ti O 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0
		Ti Ti O 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.43 0.05 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0
		O O Ti 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.10 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0
		#
		Ti Cu Cu 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 4.45 0.10 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -4 4 2.508854 -2.511416 -7.2 0.8 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0
		Cu Ti Ti 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 4.45 0.10 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -7.2 0.8 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0
		Ti Cu Ti 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 4.45 0.10 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -4 4 2.508854 -2.511416 -7.2 0.8 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0
		Cu Ti Cu 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 4.45 0.10 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -7.2 0.8 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0
		Ti Ti Cu 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.41 0.15 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0
		Cu Cu Ti 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 3.25 0.10 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -7.2 0.8 0.1677645 -0.161007 -7.2 0.8 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0
		#
		Ti O Cu 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0
		Cu O Ti 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.55 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -7.2 0.8 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0
		Ti Cu O 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 4.45 0.10 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -4 4 2.508854 -2.511416 -7.2 0.8 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0
		Cu Ti O 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 4.45 0.10 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -7.2 0.8 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0
		O Ti Cu 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 0.00 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0
		O Cu Ti 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.55 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -1.8349 5.5046 0.00148 -0.00112 -7.2 0.8 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0

examples/comb/ffield.comb

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		../../potentials/ffield.comb
		No newline at end of file

examples/comb/ffield.comb3

deleted100644 → 0

+1 −523

File deleted.

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examples/comb/ffield.comb3

0 → 120000

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		../../potentials/ffield.comb3
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examples/comb/log.5Oct16.comb.Cu.g++.1→examples/comb/log.27Nov18.comb.Cu.g++.1

+19 −12

Original line number	Diff line number	Diff line
		LAMMPS (5 Oct 2016)
		LAMMPS (27 Nov 2018)
		using 1 OpenMP thread(s) per MPI task
		# Pure Cu crystal, structure created by LAMMPS, qeq off

		units metal
		@@ -14,6 +15,7 @@ Created orthogonal box = (0 0 0) to (14.46 14.46 14.46)
		1 by 1 by 1 MPI processor grid
		create_atoms 1 box
		Created 256 atoms
		Time spent = 0.000869274 secs
		mass 1 63.54

		pair_style comb
		@@ -42,13 +44,18 @@ thermo 1

		run 10
		Neighbor list info ...
		1 neighbor list requests
		update every 1 steps, delay 1 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		master list distance cutoff = 12.5
		ghost atom cutoff = 12.5
		binsize = 6.25 -> bins = 3 3 3
		Memory usage per processor = 6.4805 Mbytes
		binsize = 6.25, bins = 3 3 3
		1 neighbor lists, perpetual/occasional/extra = 1 0 0
		(1) pair comb, perpetual
		attributes: full, newton on
		pair build: full/bin/atomonly
		stencil: full/bin/3d
		bin: standard
		Per MPI rank memory allocation (min/avg/max) = 7.469 \| 7.469 \| 7.469 Mbytes
		Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
		0 10.1 -3.5063151 -3.5076155 -3.5076155 0 27.496055 3023.4645 14.46 14.46 14.46 0
		1 10.099643 -3.5063151 -3.5076155 -3.5076155 0 27.512983 3023.4645 14.46 14.46 14.46 0
		@@ -61,20 +68,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
		8 10.077179 -3.5063151 -3.5076126 -3.5076126 0 28.578403 3023.4645 14.46 14.46 14.46 0
		9 10.071123 -3.5063151 -3.5076118 -3.5076118 0 28.865545 3023.4645 14.46 14.46 14.46 0
		10 10.06436 -3.5063151 -3.5076109 -3.5076109 0 29.186292 3023.4645 14.46 14.46 14.46 0
		Loop time of 0.244011 on 1 procs for 10 steps with 256 atoms
		Loop time of 0.169334 on 1 procs for 10 steps with 256 atoms

		Performance: 0.708 ns/day, 33.890 hours/ns, 40.982 timesteps/s
		100.0% CPU use with 1 MPI tasks x no OpenMP threads
		Performance: 1.020 ns/day, 23.519 hours/ns, 59.055 timesteps/s
		99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 0.24357 \| 0.24357 \| 0.24357 \| 0.0 \| 99.82
		Pair \| 0.16875 \| 0.16875 \| 0.16875 \| 0.0 \| 99.65
		Neigh \| 0 \| 0 \| 0 \| 0.0 \| 0.00
		Comm \| 0.00023103 \| 0.00023103 \| 0.00023103 \| 0.0 \| 0.09
		Output \| 0.00011086 \| 0.00011086 \| 0.00011086 \| 0.0 \| 0.05
		Modify \| 4.7445e-05 \| 4.7445e-05 \| 4.7445e-05 \| 0.0 \| 0.02
		Other \| \| 5.651e-05 \| \| \| 0.02
		Comm \| 0.00034857 \| 0.00034857 \| 0.00034857 \| 0.0 \| 0.21
		Output \| 0.0001359 \| 0.0001359 \| 0.0001359 \| 0.0 \| 0.08
		Modify \| 4.1485e-05 \| 4.1485e-05 \| 4.1485e-05 \| 0.0 \| 0.02
		Other \| \| 5.889e-05 \| \| \| 0.03

		Nlocal: 256 ave 256 max 256 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

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