Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision 		Previous revision
Next revision Both sides next revision
running_molpro_on_parallel_computers [2021/05/20 08:23]
doll typo 		running_molpro_on_parallel_computers [2021/06/02 08:43]
qianli
Line 7: Line 7:
 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 runtime, which 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  =====