| /dports/science/lammps/lammps-stable_29Sep2021/doc/src/ |
| H A D | atc_time_integration.rst | 36 atomic velocity update with second order Verlet, nodal temperature update
40 atomic velocity update with second order Verlet, mixed nodal temperature
41 update, 3/4 Gear for continuum and 2 Verlet for atomic contributions,
49 atomic velocity update with second order Verlet, nodal temperature update
50 with second order Verlet, kinetostats based on controlling force
53 atomic velocity update with second order Verlet, mixed nodal momentum
54 update, second order Verlet for continuum and exact second order Verlet for
59 atomic velocity update with second order Verlet, nodal temperature update
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| /dports/science/lammps/lammps-stable_29Sep2021/src/ |
| H A D | verlet.h | 16 IntegrateStyle(verlet,Verlet);
27 class Verlet : public Integrate {
29 Verlet(class LAMMPS *, int, char **);
30 virtual ~Verlet() {} in ~Verlet()
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| H A D | verlet.cpp | 41 Verlet::Verlet(LAMMPS *lmp, int narg, char **arg) : in Verlet() function in Verlet
48 void Verlet::init() in init()
89 void Verlet::setup(int flag) in setup()
166 void Verlet::setup_minimal(int flag) in setup_minimal()
225 void Verlet::run(int n) in run()
360 void Verlet::cleanup() in cleanup()
372 void Verlet::force_clear() in force_clear()
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| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
| H A D | verlet.h | 54 IntegrateStyle(verlet,Verlet)
65 class Verlet : public Integrate {
67 Verlet(class LAMMPS *, int, char **);
68 virtual ~Verlet() {}
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| H A D | verlet.cpp | 81 Verlet::Verlet(LAMMPS *lmp, int narg, char **arg) : in Verlet() function in Verlet
88 void Verlet::init() in init()
134 void Verlet::setup() in setup()
207 void Verlet::setup_minimal(int flag) in setup_minimal()
264 void Verlet::run(int n) in run()
392 void Verlet::cleanup() in cleanup()
404 void Verlet::force_clear() in force_clear()
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| H A D | accelerator_cuda.h | 109 class VerletCuda : public Verlet {
111 VerletCuda(class LAMMPS *lmp, int narg, char **arg) : Verlet(lmp,narg,arg) {} in VerletCuda()
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| /dports/science/lammps/lammps-stable_29Sep2021/examples/prd/ |
| H A D | screen.5Oct16.prd.g++.4.2 | 18 Setting up Verlet run ...
81 Setting up Verlet run ...
88 Setting up Verlet run ...
109 Setting up Verlet run ...
130 Setting up Verlet run ...
151 Setting up Verlet run ...
172 Setting up Verlet run ...
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| H A D | screen.5Oct16.prd.g++.8.2 | 18 Setting up Verlet run ...
81 Setting up Verlet run ...
88 Setting up Verlet run ...
109 Setting up Verlet run ...
130 Setting up Verlet run ...
151 Setting up Verlet run ...
172 Setting up Verlet run ...
193 Setting up Verlet run ...
214 Setting up Verlet run ...
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| H A D | screen.5Oct16.prd.g++.4.1 | 18 Setting up Verlet run ...
81 Setting up Verlet run ...
88 Setting up Verlet run ...
109 Setting up Verlet run ...
130 Setting up Verlet run ...
151 Setting up Verlet run ...
172 Setting up Verlet run ...
193 Setting up Verlet run ...
214 Setting up Verlet run ...
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| H A D | screen.5Oct16.prd.g++.8.1 | 18 Setting up Verlet run ...
81 Setting up Verlet run ...
88 Setting up Verlet run ...
109 Setting up Verlet run ...
130 Setting up Verlet run ...
151 Setting up Verlet run ...
172 Setting up Verlet run ...
193 Setting up Verlet run ...
214 Setting up Verlet run ...
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| H A D | screen.5Oct16.prd.g++.4.0 | 18 Setting up Verlet run ...
81 Setting up Verlet run ...
88 Setting up Verlet run ...
109 Setting up Verlet run ...
130 Setting up Verlet run ...
151 Setting up Verlet run ...
172 Setting up Verlet run ...
193 Setting up Verlet run ...
214 Setting up Verlet run ...
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| H A D | screen.5Oct16.prd.g++.8.0 | 18 Setting up Verlet run ...
81 Setting up Verlet run ...
88 Setting up Verlet run ...
109 Setting up Verlet run ...
130 Setting up Verlet run ...
151 Setting up Verlet run ...
172 Setting up Verlet run ...
193 Setting up Verlet run ...
214 Setting up Verlet run ...
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| H A D | screen.5Oct16.prd.g++.4.3 | 18 Setting up Verlet run ...
81 Setting up Verlet run ...
88 Setting up Verlet run ...
109 Setting up Verlet run ...
130 Setting up Verlet run ...
151 Setting up Verlet run ...
172 Setting up Verlet run ...
193 Setting up Verlet run ...
214 Setting up Verlet run ...
235 Setting up Verlet run ...
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| H A D | screen.5Oct16.prd.g++.8.3 | 18 Setting up Verlet run ...
81 Setting up Verlet run ...
88 Setting up Verlet run ...
109 Setting up Verlet run ...
130 Setting up Verlet run ...
151 Setting up Verlet run ...
172 Setting up Verlet run ...
193 Setting up Verlet run ...
214 Setting up Verlet run ...
235 Setting up Verlet run ...
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| /dports/science/siesta/siesta-4.1.5/Tests/md_verlet/ |
| H A D | md_verlet.fdf | 2 # MgCO3 in primitive cell. SZ. Some MD steps in Verlet MD
4 SystemName MgCo3 MD Verlet test -- SZ, 100 Ry
48 MD.TypeOfRun Verlet
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| /dports/science/gromacs/gromacs-2021.4/docs/release-notes/2016/major/ |
| H A D | removed-features.rst | 14 Only the (deprecated) group scheme supports this, and the Verlet scheme will not
21 velocity-Verlet integrators and constraints. There are no plans to
31 the forces are incorrect. The Verlet scheme does not support this
37 plans to port it to the Verlet scheme.
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| /dports/science/lammps/lammps-stable_29Sep2021/examples/COUPLE/plugin/ |
| H A D | log.simple.plugin.1 | 22 Setting up Verlet run ...
56 Setting up Verlet run ...
90 Setting up Verlet run ...
126 Setting up Verlet run ...
160 Setting up Verlet run ...
194 Setting up Verlet run ...
228 Setting up Verlet run ...
263 Setting up Verlet run ...
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| H A D | log.simple.plugin.4 | 22 Setting up Verlet run ...
56 Setting up Verlet run ...
90 Setting up Verlet run ...
128 Setting up Verlet run ...
162 Setting up Verlet run ...
196 Setting up Verlet run ...
230 Setting up Verlet run ...
265 Setting up Verlet run ...
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| /dports/science/gromacs/gromacs-2021.4/src/testutils/simulationdatabase/freeenergy/expanded/ |
| H A D | grompp.mdp | 41 ; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs)
42 cutoff-scheme = Verlet
48 ; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom,
57 coulomb-modifier = Potential-shift-Verlet
65 vdw-modifier = Potential-shift-Verlet
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| /dports/science/gromacs/gromacs-2021.4/src/testutils/simulationdatabase/freeenergy/vdwalone/ |
| H A D | grompp.mdp | 38 ; cut-off scheme (Verlet: particle based cut-offs)
39 cutoff-scheme = Verlet
45 ; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom,
55 coulomb-modifier = Potential-shift-Verlet
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| /dports/science/gromacs/gromacs-2021.4/src/testutils/simulationdatabase/freeenergy/relative/ |
| H A D | grompp.mdp | 41 ; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs)
42 cutoff-scheme = Verlet
48 ; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom,
57 coulomb-modifier = Potential-shift-Verlet
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| /dports/science/gromacs/gromacs-2021.4/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/ |
| H A D | grompp.mdp | 37 ; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs)
38 cutoff-scheme = Verlet
44 ; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom,
53 coulomb-modifier = Potential-shift-Verlet
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| /dports/science/lammps/lammps-stable_29Sep2021/src/INTEL/ |
| H A D | verlet_lrt_intel.cpp | 47 Verlet(lmp, narg, arg) { in VerletLRTIntel()
68 Verlet::init(); in init()
85 Verlet::setup(flag); in setup()
92 Verlet::setup(flag); in setup()
209 Verlet::run(n); in run()
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| /dports/science/siesta/siesta-4.1.5/Tests/si2x1h-quench/ |
| H A D | si2x1h-quench.fdf | 4 SystemName Si(100)-2x1 3 layers (H-saturated) Quenched Verlet
55 MD.TypeOfRun Verlet
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| /dports/science/gromacs/gromacs-2021.4/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_coul/ |
| H A D | grompp.mdp | 41 ; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs)
42 cutoff-scheme = Verlet
48 ; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom,
57 coulomb-modifier = Potential-shift-Verlet
|