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Unverified Commit d4d5f241 authored Sep 17, 2019 by Axel Kohlmeyer

use improper style fourier instead of non-existing style opls

parent 8ff61225

examples/USER/drude/toluene/data.toluene

+4 −4

Original line number	Diff line number	Diff line
		@@ -79,10 +79,10 @@ Dihedral Coeffs

		Improper Coeffs

		1 0.0000 2.1999 0.0000 0.0000 # CAO-CAO-CAT-CTT
		2 0.0000 2.1999 0.0000 0.0000 # CAT-CAM-CAO-HAT
		3 0.0000 2.1999 0.0000 0.0000 # CAO-CAP-CAM-HAT
		4 0.0000 2.1999 0.0000 0.0000 # CAM-CAM-CAP-HAT
		1 2.1999 0.0000 0.0000 -1.0000 0 # CAO-CAO-CAT-CTT
		2 2.1999 0.0000 0.0000 -1.0000 0 # CAT-CAM-CAO-HAT
		3 2.1999 0.0000 0.0000 -1.0000 0 # CAO-CAP-CAM-HAT
		4 2.1999 0.0000 0.0000 -1.0000 0 # CAM-CAM-CAP-HAT

		Atoms

examples/USER/drude/toluene/in.toluene.lang

+2 −2

Original line number	Diff line number	Diff line
		@@ -7,7 +7,7 @@ atom_style full
		bond_style harmonic
		angle_style harmonic
		dihedral_style opls
		improper_style opls
		improper_style fourier
		special_bonds lj/coul 0.0 0.0 0.5

		pair_style lj/cut/thole/long 2.600 8.0 8.0
		@@ -109,7 +109,7 @@ fix fNPH all nve

		compute cTEMP all temp/drude

		thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
		thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
		thermo 50

		timestep 0.5

examples/USER/drude/toluene/in.toluene.nh

+2 −2

Original line number	Diff line number	Diff line
		@@ -7,7 +7,7 @@ atom_style full
		bond_style harmonic
		angle_style harmonic
		dihedral_style opls
		improper_style opls
		improper_style fourier
		special_bonds lj/coul 0.0 0.0 0.5

		pair_style lj/cut/thole/long 2.600 8.0 8.0
		@@ -115,7 +115,7 @@ fix fINVERSE all drude/transform/inverse

		fix fMOMENTUM all momentum 100 linear 1 1 1

		thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
		thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
		thermo 50

		timestep 0.5

examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.1

deleted100644 → 0

+0 −14

Original line number	Diff line number	Diff line
		LAMMPS (27 Nov 2018)
		using 1 OpenMP thread(s) per MPI task
		# 250 toluene system for drude polarizability example (Langevin)

		units real
		boundary p p p

		atom_style full
		bond_style harmonic
		angle_style harmonic
		dihedral_style opls
		improper_style opls
		ERROR: Unknown improper style opls (src/force.cpp:634)
		Last command: improper_style opls

examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.4

deleted100644 → 0

+0 −14

Original line number	Diff line number	Diff line
		LAMMPS (27 Nov 2018)
		using 1 OpenMP thread(s) per MPI task
		# 250 toluene system for drude polarizability example (Langevin)

		units real
		boundary p p p

		atom_style full
		bond_style harmonic
		angle_style harmonic
		dihedral_style opls
		improper_style opls
		ERROR: Unknown improper style opls (src/force.cpp:634)
		Last command: improper_style opls

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