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Fixed #3730

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Hans Pabst 2024-10-18 21:48:25 +02:00
parent 79ef87ad3e
commit 8e29cc6b26
1 changed files with 26 additions and 2 deletions
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28
src/start/cp2k_runs.F
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@ -18,7 +18,8 @@ MODULE cp2k_runs
cp2k_version,&
cp2k_year
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_api, ONLY: dbcsr_init_lib,&
USE cp_dbcsr_api, ONLY: dbcsr_finalize_lib,&
dbcsr_init_lib,&
dbcsr_print_config,&
dbcsr_print_statistics
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_config
@ -111,6 +112,8 @@ MODULE cp2k_runs
loop_over_molecules
USE neb_methods, ONLY: neb
USE negf_methods, ONLY: do_negf
USE offload_api, ONLY: offload_get_chosen_device,&
offload_get_device_count
USE optimize_basis, ONLY: run_optimize_basis
USE optimize_input, ONLY: run_optimize_input
USE pint_methods, ONLY: do_pint_run
@ -187,8 +190,16 @@ CONTAINS
ALLOCATE (para_env)
para_env = mpi_comm
! DBCSR is already initialized, below only io_unit is updated (farming)
#if defined(__DBCSR_ACC)
IF (offload_get_device_count() > 0) THEN
CALL dbcsr_init_lib(mpi_comm%get_handle(), io_unit=output_unit, &
accdrv_active_device_id=offload_get_chosen_device())
ELSE
CALL dbcsr_init_lib(mpi_comm%get_handle(), io_unit=output_unit)
END IF
#else
CALL dbcsr_init_lib(mpi_comm%get_handle(), io_unit=output_unit)
#endif
NULLIFY (globenv, force_env)
@ -251,7 +262,18 @@ CONTAINS
CASE (do_swarm)
CALL run_swarm(input_declaration, root_section, para_env, globenv, input_file_name)
CASE (do_farming) ! TODO: refactor cp2k's startup code
CALL dbcsr_finalize_lib()
CALL farming_run(input_declaration, root_section, para_env, initial_variables)
#if defined(__DBCSR_ACC)
IF (offload_get_device_count() > 0) THEN
CALL dbcsr_init_lib(mpi_comm%get_handle(), io_unit=output_unit, &
accdrv_active_device_id=offload_get_chosen_device())
ELSE
CALL dbcsr_init_lib(mpi_comm%get_handle(), io_unit=output_unit)
END IF
#else
CALL dbcsr_init_lib(mpi_comm%get_handle(), io_unit=output_unit)
#endif
CASE (do_opt_basis)
CALL run_optimize_basis(input_declaration, root_section, para_env)
globenv%run_type_id = none_run
@ -411,6 +433,8 @@ CONTAINS
CALL globenv_release(globenv)
END IF
CALL dbcsr_finalize_lib()
CALL mp_para_env_release(para_env)
END SUBROUTINE cp2k_run