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| running_molpro_on_parallel_computers [2025/01/24 11:05] – [Specifying parallel execution] may | running_molpro_on_parallel_computers [2025/02/07 12:55] (current) – typo doll |
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| * **''-n'' | ''%%--tasks%%'' //tasks//** specifies the number of parallel processes to be set up, and defaults to 1. | * **''-n'' | ''%%--tasks%%'' //tasks//** specifies the number of parallel processes to be set up, and defaults to 1. |
| * **''-N'' | ''%%--task-specification%%'' //node1:tasks1,node2:tasks2…//** //node1, node2// etc. specify the host names of the nodes on which to run. //tasks1, tasks2// etc. specify the number of tasks on each node | * **''-N'' | ''%%--task-specification%%'' //node1:tasks1,node2:tasks2…//** //node1, node2// etc. specify the host names of the nodes on which to run. //tasks1, tasks2// etc. specify the number of tasks on each node |
| * **''%%--ga-impl%%'' //method//** specifies the method by which large data structure are held in parallel. Available options are ''GA'' (GlobalArrays, default) for ''disk'' (MPI Files, see [[#disk option]]). This option is most relevant on the more recent programs such as Hartree-Fock, DFT, MCSCF/CASSCF, and the PNO programs. | * **''%%--ga-impl%%'' //method//** specifies the method by which large data structure are held in parallel. Available options are ''GA'' (GlobalArrays, default) or ''disk'' (MPI Files, see [[#disk option]]). This option is most relevant on the more recent programs such as Hartree-Fock, DFT, MCSCF/CASSCF, and the PNO programs. |
| * **''-D'' | ''%%--global-scratch%%'' //directory//** specifies the scratch directory for the program which is accessible by all processors in multi-node calculations. This only affects parallel calculations with the [[running Molpro on parallel computers#disk option|disk option]]. | * **''-D'' | ''%%--global-scratch%%'' //directory//** specifies the scratch directory for the program which is accessible by all processors in multi-node calculations. This only affects parallel calculations with the [[running Molpro on parallel computers#disk option|disk option]]. |
| * **''%%--all-outputs%%''** produces an output file for each process when running in parallel. | * **''%%--all-outputs%%''** produces an output file for each process when running in parallel. |