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running_molpro_on_parallel_computers [2021/06/02 08:43] – [Running Molpro on parallel computers] qianlirunning_molpro_on_parallel_computers [2021/06/02 08:46] qianli
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 There are different GA implementation options (runtimes), and there are advantages and disadvantages for using one or the other implementation (see [[GA Installation]]). There are different GA implementation options (runtimes), and there are advantages and disadvantages for using one or the other implementation (see [[GA Installation]]).
  
-Since Molpro 2021.2 the [[#disk option]] is used by default in single node calculation, in which case large data structures are simply kept in MPI files.+**Since Molpro 2021.2 the [[#disk option]] is used by default** in single node calculation, in which case large data structures are simply kept in MPI files.
 The behavior of previous versions can be recovered by the ''--ga-impl ga'' command line option. The behavior of previous versions can be recovered by the ''--ga-impl ga'' command line option.
 However, ''--ga-impl ga'' requires pre-allocation of GA memory in many calculations if the ''socket'' GA runtime is used, and failing to preallocate sufficient amount of GA memory may lead to crashes or incorrect results. However, ''--ga-impl ga'' requires pre-allocation of GA memory in many calculations if the ''socket'' GA runtime is used, and failing to preallocate sufficient amount of GA memory may lead to crashes or incorrect results.
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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.