Searched refs:multiple_walkers (Results 1 – 9 of 9) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | metadynamics_utils.F | 230 … 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 …]
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H A D | metadynamics_types.F | 117 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) [all …]
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H A D | metadynamics.F | 845 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, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | metadynamics_utils.F | 230 … 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 …]
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H A D | metadynamics_types.F | 118 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 …]
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H A D | metadynamics.F | 846 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, &
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/dports/science/plumed/plumed2-2.7.2/src/ves/ |
H A D | VesDeltaF.cpp | 381 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()
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | input_cp2k_restarts.F | 823 ALLOCATE (walkers_status(meta_env%multiple_walkers%walkers_tot_nr)) 824 walkers_status = meta_env%multiple_walkers%walkers_status
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | input_cp2k_restarts.F | 821 ALLOCATE (walkers_status(meta_env%multiple_walkers%walkers_tot_nr)) 822 walkers_status = meta_env%multiple_walkers%walkers_status
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