/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/ |
H A D | thermostat_types.F | 117 check = .NOT. ASSOCIATED(thermostats) 121 ALLOCATE (thermostats) 124 thermostats%ref_count = 1 138 NULLIFY (thermostats%thermostat_fast) 162 IF (ASSOCIATED(thermostats)) THEN 164 thermostats%ref_count = thermostats%ref_count + 1 184 check = ASSOCIATED(thermostats) 186 check = thermostats%ref_count > 0 188 thermostats%ref_count = thermostats%ref_count - 1 214 DEALLOCATE (thermostats) [all …]
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H A D | thermostat_methods.F | 110 TYPE(thermostats_type), POINTER :: thermostats local 142 CALL allocate_thermostats(thermostats) 226 CALL release_thermostat_info(thermostats%thermostat_info_fast) 227 CALL release_thermostat_info(thermostats%thermostat_info_slow) 392 CALL release_thermostat_info(thermostats%thermostat_info_part) 397 IF ((.NOT. ASSOCIATED(thermostats%thermostat_part)) .AND. & 398 (.NOT. ASSOCIATED(thermostats%thermostat_shell)) .AND. & 399 (.NOT. ASSOCIATED(thermostats%thermostat_baro)) .AND. & 400 (.NOT. ASSOCIATED(thermostats%thermostat_fast)) .AND. & 401 (.NOT. ASSOCIATED(thermostats%thermostat_slow))) THEN [all …]
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H A D | thermostat_utils.F | 149 SUBROUTINE compute_degrees_of_freedom(thermostats, cell, simpar, molecule_kind_set, & argument 153 TYPE(thermostats_type), POINTER :: thermostats local 186 CALL setup_thermostat_info(thermostats%thermostat_info_part, molecule_kind_set, & 1766 SUBROUTINE print_thermostats_status(thermostats, para_env, my_pos, my_act, itimes, time) argument 1767 TYPE(thermostats_type), POINTER :: thermostats local 1776 IF (ASSOCIATED(thermostats)) THEN 1777 IF (ASSOCIATED(thermostats%thermostat_part)) THEN 1778 … CALL print_thermostat_status(thermostats%thermostat_part, para_env, my_pos, my_act, itimes, time) 1780 IF (ASSOCIATED(thermostats%thermostat_shell)) THEN 1783 IF (ASSOCIATED(thermostats%thermostat_coef)) THEN [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/ |
H A D | thermostat_types.F | 117 check = .NOT. ASSOCIATED(thermostats) 121 ALLOCATE (thermostats) 124 thermostats%ref_count = 1 138 NULLIFY (thermostats%thermostat_fast) 162 IF (ASSOCIATED(thermostats)) THEN 164 thermostats%ref_count = thermostats%ref_count + 1 184 check = ASSOCIATED(thermostats) 186 check = thermostats%ref_count > 0 188 thermostats%ref_count = thermostats%ref_count - 1 214 DEALLOCATE (thermostats) [all …]
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H A D | thermostat_methods.F | 110 TYPE(thermostats_type), POINTER :: thermostats local 142 CALL allocate_thermostats(thermostats) 226 CALL release_thermostat_info(thermostats%thermostat_info_fast) 227 CALL release_thermostat_info(thermostats%thermostat_info_slow) 392 CALL release_thermostat_info(thermostats%thermostat_info_part) 397 IF ((.NOT. ASSOCIATED(thermostats%thermostat_part)) .AND. & 398 (.NOT. ASSOCIATED(thermostats%thermostat_shell)) .AND. & 399 (.NOT. ASSOCIATED(thermostats%thermostat_baro)) .AND. & 400 (.NOT. ASSOCIATED(thermostats%thermostat_fast)) .AND. & 401 (.NOT. ASSOCIATED(thermostats%thermostat_slow))) THEN [all …]
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H A D | thermostat_utils.F | 149 SUBROUTINE compute_degrees_of_freedom(thermostats, cell, simpar, molecule_kind_set, & argument 153 TYPE(thermostats_type), POINTER :: thermostats local 186 CALL setup_thermostat_info(thermostats%thermostat_info_part, molecule_kind_set, & 1766 SUBROUTINE print_thermostats_status(thermostats, para_env, my_pos, my_act, itimes, time) argument 1767 TYPE(thermostats_type), POINTER :: thermostats local 1776 IF (ASSOCIATED(thermostats)) THEN 1777 IF (ASSOCIATED(thermostats%thermostat_part)) THEN 1778 … CALL print_thermostat_status(thermostats%thermostat_part, para_env, my_pos, my_act, itimes, time) 1780 IF (ASSOCIATED(thermostats%thermostat_shell)) THEN 1783 IF (ASSOCIATED(thermostats%thermostat_coef)) THEN [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | md_environment_types.F | 71 TYPE(thermostats_type), POINTER :: thermostats component 120 NULLIFY (md_env%thermostats) 174 CALL release_thermostats(md_env%thermostats) 255 IF (PRESENT(thermostats)) thermostats => md_env%thermostats 260 IF (ASSOCIATED(md_env%thermostats)) THEN 262 thermostat_part => md_env%thermostats%thermostat_part 354 IF (PRESENT(thermostats)) THEN 355 CALL release_thermostats(md_env%thermostats) 356 CALL retain_thermostats(thermostats) 357 md_env%thermostats => thermostats [all …]
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H A D | md_run.F | 208 TYPE(thermostats_type), POINTER :: thermostats local 216 md_ener, thermostats, barostat, reftraj, force_env_section, & 252 CALL create_thermostats(thermostats, md_section, force_env, simpar, para_env, & 269 …CALL set_md_env(md_env, thermostats=thermostats, barostat=barostat, thermal_regions=thermal_region… 555 CALL release_thermostats(thermostats)
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | md_environment_types.F | 71 TYPE(thermostats_type), POINTER :: thermostats component 120 NULLIFY (md_env%thermostats) 174 CALL release_thermostats(md_env%thermostats) 255 IF (PRESENT(thermostats)) thermostats => md_env%thermostats 260 IF (ASSOCIATED(md_env%thermostats)) THEN 262 thermostat_part => md_env%thermostats%thermostat_part 354 IF (PRESENT(thermostats)) THEN 355 CALL release_thermostats(md_env%thermostats) 356 CALL retain_thermostats(thermostats) 357 md_env%thermostats => thermostats [all …]
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H A D | md_run.F | 208 TYPE(thermostats_type), POINTER :: thermostats local 216 md_ener, thermostats, barostat, reftraj, force_env_section, & 252 CALL create_thermostats(thermostats, md_section, force_env, simpar, para_env, & 269 …CALL set_md_env(md_env, thermostats=thermostats, barostat=barostat, thermal_regions=thermal_region… 555 CALL release_thermostats(thermostats)
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/dports/science/lammps/lammps-stable_29Sep2021/tools/i-pi/ipi/inputs/ |
H A D | barostats.py | 25 import ipi.engine.thermostats 28 from ipi.inputs.thermostats import * 56 …fields={ "thermostat": (InputThermo, {"default" : input_default(factory=ipi.engine.thermostats.The…
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H A D | ensembles.py | 25 import ipi.engine.thermostats 31 from ipi.inputs.thermostats import * 67 …fields={"thermostat" : (InputThermo, {"default" : input_default(factory=ipi.engine.thermostats.T…
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/dports/science/lammps/lammps-stable_29Sep2021/doc/src/ |
H A D | atc_time_integration.rst | 37 with third or fourth order Gear, thermostats based on controlling power 42 thermostats based on controlling discrete energy changes
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H A D | Howto_barostat.rst | 28 As with the :doc:`thermostats <Howto_thermostat>`, :doc:`fix npt <fix_nh>` 46 …As with the thermostats, the Nose/Hoover methods (:doc:`fix npt <fix_nh>` and :doc:`fix nph <fix_n…
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/dports/sysutils/sg3_utils/sg3_utils-1.42/src/ |
H A D | sg_safte.c | 52 int thermostats; member 102 safte_cfg.thermostats = rb_buff[6] & 0x0f; in read_safte_configuration() 116 printf("\tNumber of Thermostats: %d\n", safte_cfg.thermostats); in print_safte_configuration() 253 if (safte_cfg.thermostats) { in do_safte_encl_status()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/ |
H A D | GNUmakefile | 4 …l utilities unitcell brillouin_zone fractional linesearch timing ewald thermostats MetaDynamics TA…
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/ |
H A D | GNUmakefile | 4 …l utilities unitcell brillouin_zone fractional linesearch timing ewald thermostats MetaDynamics TA…
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/dports/science/gromacs/gromacs-2021.4/docs/user-guide/ |
H A D | terminology.rst | 102 .. _gmx-thermostats: 139 .. _gmx-thermostats-do: 155 .. _gmx-thermostats-dont: 162 * Do not use separate thermostats for every component of your system. Some 163 molecular dynamics thermostats only work well in the thermodynamic limit. A 170 * Do not use thermostats that work well only in the limit of a large number of 172 not use Nosé-Hoover or Berendsen thermostats for types of free energy 183 degrees of freedom: the effect of thermostats. *J. Comput. Chem.* **29** 205 * :ref:`Temperature coupling <gmx-thermostats>` and :ref:`pressure coupling <gmx-pressure>`. 400 …constant / conserved. (See :ref:`thermostats <gmx-thermostats>` for more on *constant* temperature…
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/drude/ |
H A D | README | 5 Langevin, Nosé-Hoover and temperature-grouped Nosé-Hoover thermostats.
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/dports/multimedia/libv4l/linux-5.13-rc2/Documentation/hwmon/ |
H A D | max31722.rst | 32 and thermostats running over an SPI interface.
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/dports/multimedia/v4l-utils/linux-5.13-rc2/Documentation/hwmon/ |
H A D | max31722.rst | 32 and thermostats running over an SPI interface.
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-gpw-2-1/ |
H A D | TEST_FILES | 9 # test thermostats
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/dports/multimedia/v4l_compat/linux-5.13-rc2/Documentation/hwmon/ |
H A D | max31722.rst | 32 and thermostats running over an SPI interface.
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/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-gpw-2-1/ |
H A D | TEST_FILES | 9 # test thermostats
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/dports/science/lammps/lammps-stable_29Sep2021/tools/i-pi/ipi/engine/ |
H A D | README | 18 - thermostats.py: Deals with constant temperature simulations.
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