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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/
H A Dthermostat_types.F117 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 …]
H A Dthermostat_methods.F110 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 …]
H A Dthermostat_utils.F149 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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/
H A Dthermostat_types.F117 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 …]
H A Dthermostat_methods.F110 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 …]
H A Dthermostat_utils.F149 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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dmd_environment_types.F71 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 …]
H A Dmd_run.F208 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dmd_environment_types.F71 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 …]
H A Dmd_run.F208 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)
/dports/science/lammps/lammps-stable_29Sep2021/tools/i-pi/ipi/inputs/
H A Dbarostats.py25 import ipi.engine.thermostats
28 from ipi.inputs.thermostats import *
56 …fields={ "thermostat": (InputThermo, {"default" : input_default(factory=ipi.engine.thermostats.The…
H A Densembles.py25 import ipi.engine.thermostats
31 from ipi.inputs.thermostats import *
67 …fields={"thermostat" : (InputThermo, {"default" : input_default(factory=ipi.engine.thermostats.T…
/dports/science/lammps/lammps-stable_29Sep2021/doc/src/
H A Datc_time_integration.rst37 with third or fourth order Gear, thermostats based on controlling power
42 thermostats based on controlling discrete energy changes
H A DHowto_barostat.rst28 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…
/dports/sysutils/sg3_utils/sg3_utils-1.42/src/
H A Dsg_safte.c52 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()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/
H A DGNUmakefile4 …l utilities unitcell brillouin_zone fractional linesearch timing ewald thermostats MetaDynamics TA…
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/
H A DGNUmakefile4 …l utilities unitcell brillouin_zone fractional linesearch timing ewald thermostats MetaDynamics TA…
/dports/science/gromacs/gromacs-2021.4/docs/user-guide/
H A Dterminology.rst102 .. _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…
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/drude/
H A DREADME5 Langevin, Nosé-Hoover and temperature-grouped Nosé-Hoover thermostats.
/dports/multimedia/libv4l/linux-5.13-rc2/Documentation/hwmon/
H A Dmax31722.rst32 and thermostats running over an SPI interface.
/dports/multimedia/v4l-utils/linux-5.13-rc2/Documentation/hwmon/
H A Dmax31722.rst32 and thermostats running over an SPI interface.
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-gpw-2-1/
H A DTEST_FILES9 # test thermostats
/dports/multimedia/v4l_compat/linux-5.13-rc2/Documentation/hwmon/
H A Dmax31722.rst32 and thermostats running over an SPI interface.
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-gpw-2-1/
H A DTEST_FILES9 # test thermostats
/dports/science/lammps/lammps-stable_29Sep2021/tools/i-pi/ipi/engine/
H A DREADME18 - thermostats.py: Deals with constant temperature simulations.

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