/dports/science/lammps/lammps-stable_29Sep2021/examples/KAPPA/ |
H A D | log.13Oct16.langevin.g++.8 | 3 # thermostatting 2 regions via fix langevin 121 fix hot all langevin ${thi} ${thi} 1.0 59804 tally yes 122 fix hot all langevin 1.7 ${thi} 1.0 59804 tally yes 123 fix hot all langevin 1.7 1.7 1.0 59804 tally yes 125 fix cold all langevin 1 ${tlo} 1.0 287859 tally yes 126 fix cold all langevin 1 1 1.0 287859 tally yes 175 # reset langevin thermostats to zero energy accumulation 181 fix hot all langevin 1.7 ${thi} 1.0 59804 tally yes 182 fix hot all langevin 1.7 1.7 1.0 59804 tally yes 184 fix cold all langevin 1 ${tlo} 1.0 287859 tally yes [all …]
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H A D | in.langevin | 2 # thermostatting 2 regions via fix langevin 61 fix hot all langevin ${thi} ${thi} 1.0 59804 tally yes 62 fix cold all langevin ${tlo} ${tlo} 1.0 287859 tally yes 72 # reset langevin thermostats to zero energy accumulation 77 fix hot all langevin ${thi} ${thi} 1.0 59804 tally yes 78 fix cold all langevin ${tlo} ${tlo} 1.0 287859 tally yes 86 fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.langevin
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/dports/science/lammps/lammps-stable_29Sep2021/doc/src/ |
H A D | fix_langevin_spin.rst | 1 .. index:: fix langevin/spin 3 fix langevin/spin command 11 fix ID group-ID langevin/spin T Tdamp seed 14 * langevin/spin = style name of this fix command 24 fix 2 all langevin/spin 300.0 0.01 21 59 fix 2 all langevin/spin 300.0 0.01 21 62 is correct, but defining a force/spin command after the langevin/spin command 87 The *langevin/spin* fix is part of the SPIN package. This style is 91 when *fix langevin/spin* is enabled.
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H A D | fix_langevin_eff.rst | 1 .. index:: fix langevin/eff 3 fix langevin/eff command 11 fix ID group-ID langevin/eff Tstart Tstop damp seed keyword values ... 14 * langevin/eff = style name of this fix command 41 fix 3 boundary langevin/eff 1.0 1.0 10.0 699483 42 fix 1 all langevin/eff 1.0 1.1 10.0 48279 scale 3 1.5 64 :doc:`fix langevin <fix_langevin>` command, except that the 113 :doc:`fix langevin <fix_langevin>`
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H A D | fix_nve_dotc_langevin.rst | 1 .. index:: fix nve/dotc/langevin 3 fix nve/dotc/langevin command 11 fix ID group-ID nve/dotc/langevin Tstart Tstop damp seed keyword value 14 * nve/dotc/langevin = style name of this fix command 30 fix 1 all nve/dotc/langevin 1.0 1.0 0.03 457145 angmom 10 31 fix 1 all nve/dotc/langevin 0.1 0.1 78.9375 457145 angmom 10 47 :doc:`fix langevin <fix_langevin>` and its *angmom* option. But it combines 48 the :doc:`fix nve <fix_nve>` and the :doc:`fix langevin <fix_langevin>` in 54 Unlike the :doc:`fix langevin <fix_langevin>` this command performs 139 :doc:`fix nve <fix_nve>`, :doc:`fix langevin <fix_langevin>`, :doc:`fix nve/dot <fix_nve_dot>`, :do…
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H A D | fix_nve_dot.rst | 32 This command is the equivalent of the :doc:`fix nve/dotc/langevin <fix_nve_dotc_langevin>` 35 (see also :doc:`fix nve/dotc/langevin <fix_nve_dotc_langevin>`). 55 :doc:`fix nve/dotc/langevin <fix_nve_dotc_langevin>`, :doc:`fix nve <fix_nve>`
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H A D | fix_langevin_drude.rst | 1 .. index:: fix langevin/drude 3 fix langevin/drude command 11 …fix ID group-ID langevin/drude Tcom damp_com seed_com Tdrude damp_drude seed_drude keyword values … 14 * langevin/drude = style name of this fix command 35 fix 3 all langevin/drude 300.0 100.0 19377 1.0 20.0 83451 36 fix 1 all langevin/drude 298.15 100.0 19377 5.0 10.0 83451 zero yes 117 Like the :doc:`fix langevin <fix_langevin>` command, this fix does 228 fix TEMP all langevin/drude 300. 100. 1256 1. 20. 13977 zero yes 242 * Temperature is controlled by the fix *langevin/drude*, so the 285 :doc:`fix langevin <fix_langevin>`,
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/phonon/1-1D-mono/ |
H A D | log.lammps | 47 fix 1 all langevin $t $t $d $r 48 fix 1 all langevin 0.0050000000000000001041 $t $d $r 49 fix 1 all langevin 0.0050000000000000001041 0.0050000000000000001041 $d $r 50 fix 1 all langevin 0.0050000000000000001041 0.0050000000000000001041 0.5 $r 51 fix 1 all langevin 0.0050000000000000001041 0.0050000000000000001041 0.5 571101
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/phonon/2-1D-diatomic/ |
H A D | log.lammps | 44 fix 1 all langevin $t $t $d $r 45 fix 1 all langevin 0.0050000000000000001041 $t $d $r 46 fix 1 all langevin 0.0050000000000000001041 0.0050000000000000001041 $d $r 47 fix 1 all langevin 0.0050000000000000001041 0.0050000000000000001041 0.5 $r 48 fix 1 all langevin 0.0050000000000000001041 0.0050000000000000001041 0.5 571101
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/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-gpw-3/ |
H A D | TEST_FILES_RESET | 89 H2O-langevin-1.inp 91 H2O-langevin-2.inp 204 H2O-langevin-1.inp 206 H2O-langevin-2.inp 226 H2O-langevin-1.inp 228 H2O-langevin-2.inp 238 H2O-langevin-1.inp 240 H2O-langevin-2.inp 258 H2O-langevin-1.inp 260 H2O-langevin-2.inp [all …]
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/dports/biology/protomol/protomol/examples/alanine_dipeptide_water_184x/ |
H A D | alanine.7ns.namd | 64 langevin on ;# do langevin dynamics 67 langevinHydrogen off ;# don't couple langevin bath to hydrogens
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H A D | alanine.namd | 64 langevin on ;# do langevin dynamics 67 langevinHydrogen on ;# don't couple langevin bath to hydrogens
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/dports/science/lammps/lammps-stable_29Sep2021/examples/rigid/ |
H A D | in.rigid.tnr | 42 fix 3 all langevin 1.4 1.4 1.0 437624 46 # Replace fix rigid and fix langevin with new ones 51 fix 3 tethers langevin 1.4 1.4 1.0 198450
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/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-gpw-1/ |
H A D | TEST_FILES_RESET | 13 H2O-langevin-2.inp 32 H2O-langevin-1.inp 33 H2O-langevin-2.inp 37 H2O-langevin-1.inp 38 H2O-langevin-2.inp 40 H2O-langevin-2.inp 57 H2O-langevin-1.inp 58 H2O-langevin-2.inp
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/rhok/ |
H A D | in.setup | 31 fix langevin left langevin 3.0 0.8 100.0 2017
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | velocity_verlet_control.F | 20 isokin, langevin, nph_uniaxial, nph_uniaxial_damped, npt_f, npt_i, nve, nve_respa, nvt, & 92 CALL langevin(md_env)
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | velocity_verlet_control.F | 20 isokin, langevin, nph_uniaxial, nph_uniaxial_damped, npt_f, npt_i, nve, nve_respa, nvt, & 92 CALL langevin(md_env)
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/dports/science/lammps/lammps-stable_29Sep2021/examples/SPIN/test_problems/validation_nvt/ |
H A D | in.spin.nvt_lattice | 34 fix 2 all langevin 200.0 200.0 0.1 48279 35 fix 3 all langevin/spin 0.0 0.0 321
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H A D | in.spin.nvt_spin | 35 fix 2 all langevin 0.0 0.0 0.0 48279 36 fix 3 all langevin/spin 200.0 0.01 321
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/dports/science/lammps/lammps-stable_29Sep2021/examples/VISCOSITY/ |
H A D | log.13Oct16.wall.2d.g++.1 | 3 # use shearing wall, thermostat via fix langevin 69 fix 2 flow langevin $t $t 0.1 498094 70 fix 2 flow langevin 1 $t 0.1 498094 71 fix 2 flow langevin 1 1 0.1 498094
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/charge_regulation/ |
H A D | log.11Apr21.chreg-acid-real.g++.1 | 54 fix fT all langevin $(v_temperature) $(v_temperature) $(v_tunit) 123 55 fix fT all langevin 298 $(v_temperature) $(v_tunit) 123 56 fix fT all langevin 298 298 $(v_tunit) 123 57 fix fT all langevin 298 298 2000 123
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H A D | log.11Apr21.chreg-acid-real.g++.4 | 54 fix fT all langevin $(v_temperature) $(v_temperature) $(v_tunit) 123 55 fix fT all langevin 298 $(v_temperature) $(v_tunit) 123 56 fix fT all langevin 298 298 $(v_tunit) 123 57 fix fT all langevin 298 298 2000 123
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/Thiophene/MD_FILES/MD_Input/ |
H A D | molecule_in_vacuum.in | 37 # fix fxLAN all langevin 300.0 300.0 5000 48279 38 # fix fxNVE all nve #(<--needed by fix langevin)
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp-tutorials/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/ |
H A D | molecule_in_vacuum.in | 37 # fix fxLAN all langevin 300.0 300.0 5000 48279 38 # fix fxNVE all nve #(<--needed by fix langevin)
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/ |
H A D | molecule_in_vacuum.in | 37 # fix fxLAN all langevin 300.0 300.0 5000 48279 38 # fix fxNVE all nve #(<--needed by fix langevin)
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