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running_molpro_on_parallel_computers [2021/04/27 11:45] – Add debugging options 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]]).
  
-The Molpro binary is built with the ''--with-sockets'' GA runtimewhich requires pre-allocation of GA memory in some large calculations+**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. 
-**Failing to preallocate sufficient amount of GA memory may lead to crashes or incorrect results, unless the [[#disk option]] is used.** +The behavior of previous versions can be recovered by the ''--ga-impl ga'' command line option. 
-It is therefore very important to read and understand [[#memory specifications]] before trying to run large scale parallel calculations with Molpro.+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. 
 +Preallocating GA is not required with the ''mpi-pr'' runtime of GA or with the disk option. 
 ===== GA Installation notes  ===== ===== GA Installation notes  =====
  
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   * **''-M''** As described above.   * **''-M''** As described above.
-  * **''-M'' and ''-m''** The specified amount $m$ is allocated for each core, the the remaining memory for GA.+  * **''-M'' and ''-m''** The specified amount $m$ is allocated for each core, the remaining memory for GA.
   * **''-M'' and ''-G''** The specified amount $G$ is allocated for GA, and the remaining amount is split equally for stack memory of each process.   * **''-M'' and ''-G''** The specified amount $G$ is allocated for GA, and the remaining amount is split equally for stack memory of each process.
   * **''-M'' and ''-G'' and ''-m''** The specified amounts of $m$ and $G$ are allocated, and the $M$ value is ignored.   * **''-M'' and ''-G'' and ''-m''** The specified amounts of $m$ and $G$ are allocated, and the $M$ value is ignored.
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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.