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running_molpro_on_parallel_computers [2021/06/02 08:43]
qianli [Running Molpro on parallel computers] 		running_molpro_on_parallel_computers [2021/06/02 08:43]
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.