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running_molpro_on_parallel_computers [2021/06/02 08:43] – [Running Molpro on parallel computers] qianli | running_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, | + | **Since Molpro 2021.2 the [[#disk option]] is used by default** in single node calculation, |
The behavior of previous versions can be recovered by the '' | The behavior of previous versions can be recovered by the '' | ||
However, '' | However, '' | ||
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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 '' | 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 '' | ||
+ | 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 '' | Some programs in Molpro including DF-HF, DF-KS, (DF-)MULTI, DF-TDDFT, and PNO-LCCSD also support an input option '' | ||
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. |