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Searched refs:multiple_walkers (Results 1 – 9 of 9) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmetadynamics_utils.F230 … ALLOCATE (meta_env%multiple_walkers%walkers_status(meta_env%multiple_walkers%walkers_tot_nr))
231 … ALLOCATE (meta_env%multiple_walkers%walkers_file_name(meta_env%multiple_walkers%walkers_tot_nr))
246 meta_env%multiple_walkers%n_hills_local = &
247 meta_env%multiple_walkers%walkers_status(meta_env%multiple_walkers%walker_id)
345 meta_env%multiple_walkers%walkers_tot_nr
347 meta_env%multiple_walkers%walker_id
535 i = multiple_walkers%walker_id
552 IF (MODULO(multiple_walkers%n_hills_local, multiple_walkers%walkers_freq_comm) == 0) THEN
564 DO i = 1, multiple_walkers%walkers_tot_nr
565 IF (i == multiple_walkers%walker_id) THEN
[all …]
H A Dmetadynamics_types.F117 TYPE(multiple_walkers_type), POINTER :: multiple_walkers component
159 NULLIFY (meta_env%multiple_walkers, &
217 ALLOCATE (meta_env%multiple_walkers)
220 NULLIFY (meta_env%multiple_walkers%walkers_status, &
221 meta_env%multiple_walkers%walkers_file_name)
222 meta_env%multiple_walkers%n_hills_local = 0
297 IF (ASSOCIATED(meta_env%multiple_walkers)) THEN
298 IF (ASSOCIATED(meta_env%multiple_walkers%walkers_status)) THEN
299 DEALLOCATE (meta_env%multiple_walkers%walkers_status)
302 DEALLOCATE (meta_env%multiple_walkers%walkers_file_name)
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H A Dmetadynamics.F845 TYPE(multiple_walkers_type), POINTER :: multiple_walkers local
849 NULLIFY (hills_env, multiple_walkers, logger, colvars, ddp, local_last_hills)
914 IF (meta_env%do_multiple_walkers) multiple_walkers => meta_env%multiple_walkers
942 …IF (meta_env%do_multiple_walkers) multiple_walkers%n_hills_local = multiple_walkers%n_hills_local …
957 … ' Global/Local Hills number (', hills_env%n_hills, '/', multiple_walkers%n_hills_local, &
981 CALL synchronize_multiple_walkers(multiple_walkers, hills_env, colvars, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmetadynamics_utils.F230 … ALLOCATE (meta_env%multiple_walkers%walkers_status(meta_env%multiple_walkers%walkers_tot_nr))
231 … ALLOCATE (meta_env%multiple_walkers%walkers_file_name(meta_env%multiple_walkers%walkers_tot_nr))
246 meta_env%multiple_walkers%n_hills_local = &
247 meta_env%multiple_walkers%walkers_status(meta_env%multiple_walkers%walker_id)
345 meta_env%multiple_walkers%walkers_tot_nr
347 meta_env%multiple_walkers%walker_id
535 i = multiple_walkers%walker_id
552 IF (MODULO(multiple_walkers%n_hills_local, multiple_walkers%walkers_freq_comm) == 0) THEN
564 DO i = 1, multiple_walkers%walkers_tot_nr
565 IF (i == multiple_walkers%walker_id) THEN
[all …]
H A Dmetadynamics_types.F118 TYPE(multiple_walkers_type), POINTER :: multiple_walkers component
160 NULLIFY (meta_env%multiple_walkers, &
219 ALLOCATE (meta_env%multiple_walkers)
222 NULLIFY (meta_env%multiple_walkers%walkers_status, &
223 meta_env%multiple_walkers%walkers_file_name)
224 meta_env%multiple_walkers%n_hills_local = 0
302 IF (ASSOCIATED(meta_env%multiple_walkers)) THEN
303 IF (ASSOCIATED(meta_env%multiple_walkers%walkers_status)) THEN
304 DEALLOCATE (meta_env%multiple_walkers%walkers_status)
307 DEALLOCATE (meta_env%multiple_walkers%walkers_file_name)
[all …]
H A Dmetadynamics.F846 TYPE(multiple_walkers_type), POINTER :: multiple_walkers local
850 NULLIFY (hills_env, multiple_walkers, logger, colvars, ddp, local_last_hills)
915 IF (meta_env%do_multiple_walkers) multiple_walkers => meta_env%multiple_walkers
943 …IF (meta_env%do_multiple_walkers) multiple_walkers%n_hills_local = multiple_walkers%n_hills_local …
958 … ' Global/Local Hills number (', hills_env%n_hills, '/', multiple_walkers%n_hills_local, &
982 CALL synchronize_multiple_walkers(multiple_walkers, hills_env, colvars, &
/dports/science/plumed/plumed2-2.7.2/src/ves/
H A DVesDeltaF.cpp381 bool multiple_walkers=false; in VesDeltaF() local
382 parseFlag("MULTIPLE_WALKERS",multiple_walkers); in VesDeltaF()
383 if(!multiple_walkers) in VesDeltaF()
481 if(multiple_walkers) in VesDeltaF()
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dinput_cp2k_restarts.F823 ALLOCATE (walkers_status(meta_env%multiple_walkers%walkers_tot_nr))
824 walkers_status = meta_env%multiple_walkers%walkers_status
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dinput_cp2k_restarts.F821 ALLOCATE (walkers_status(meta_env%multiple_walkers%walkers_tot_nr))
822 walkers_status = meta_env%multiple_walkers%walkers_status