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running_molpro_on_parallel_computers [2021/06/02 08:43]
qianli
running_molpro_on_parallel_computers [2021/06/02 08:46]
qianli
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 Since version 2021.1, Molpro can use MPI files instead of GlobalArrays to store large global data. This option can be enabled globally by setting the environment variable ''MOLPRO_GA_IMPL'' to ''DISK'', or by passing the ''%%--ga-impl disk%%'' command-line option. Since version 2021.1, Molpro can use MPI files instead of GlobalArrays to store large global data. This option can be enabled globally by setting the environment variable ''MOLPRO_GA_IMPL'' to ''DISK'', or by passing the ''%%--ga-impl disk%%'' command-line option.
 +Since version 2021.2 the disk option is made the default in single-node calculations.
 Some programs in Molpro including DF-HF, DF-KS, (DF-)MULTI, DF-TDDFT, and PNO-LCCSD also support an input option ''implementation=disk'' to enable the disk option for the particular job step. Some programs in Molpro including DF-HF, DF-KS, (DF-)MULTI, DF-TDDFT, and PNO-LCCSD also support an input option ''implementation=disk'' to enable the disk option for the particular job step.
 The file system for these MPI files must be accessible by all processors. The file system for these MPI files must be accessible by all processors.