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| running_molpro [2025/11/21 10:00] – remove tuning may | running_molpro [2026/01/27 09:37] (current) – exc doll |
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| ''%%molpro -m100 mymolecule.inp%%'' | ''%%molpro -m100 mymolecule.inp%%'' |
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| This allocates 100 MW (megawords) of stack memory. Further options are necessary for parallel excution, see section [[running Molpro on parallel computers#specifying parallel execution|specifying parallel execution]]. For parallel excutions, it is very important to read and understand also sections [[running Molpro on parallel computers#GA Installation notes|GA Installation notes]] and [[running Molpro on parallel computers#memory specifications|memory specifications]]. | This allocates 100 MW (megawords) of stack memory. Further options are necessary for parallel execution, see section [[running Molpro on parallel computers#specifying parallel execution|specifying parallel execution]]. For parallel executions, it is very important to read and understand also sections [[running Molpro on parallel computers#GA Installation notes|GA Installation notes]] and [[running Molpro on parallel computers#memory specifications|memory specifications]]. |
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| ===== General Options ===== | ===== General Options ===== |
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| Most options are not required, since sensible system defaults are usually set. Options as detailed below may be given, in order of decreasing priority, on the command line, in the environment variable MOLPRO_OPTIONS, or in the files ''%%./molpro.rc%%'', ''%%$HOME/.molprorc%%'', and ''tuning.rc'' in the library files directory. | Most options are not required, since sensible system defaults are usually set. Options as detailed below may be given, in order of decreasing priority, on the command line, in the environment variable MOLPRO_OPTIONS, or in the files ''%%./molpro.rc%%'' and ''%%$HOME/.molprorc%%''. |
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| * **''-o'' $|$ ''%%--output%%'' //outfile//** [option:o] specifies a different output file. | * **''-o'' $|$ ''%%--output%%'' //outfile//** [option:o] specifies a different output file. |