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| running_molpro [2025/01/24 10:50] – simpler -n may | running_molpro [2025/06/03 07:32] (current) – add xsd suffix may |
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| * **''-I'' $|$ ''%%--main-file-repository%%'' //directory//** specifies the directory where the permanent copy of any integral file (file 1) resides. This may be a pathname which is absolute or relative to the current directory (e.g., ’''.''’ would specify the current directory). Normally, the ''-I'' directory should be equal to the ''-d'' working directory to avoid copying of large integral files, since after completion of the job the file will be copied to the directory given after ''-I''. On some main frames, the scratch directory is erased automatically after a job has terminated, and in such cases a different ''-I'' directory, e.g., ''%%$HOME/int%%'', can be specified (environment variables will be expanded at run time). In view of the large integral file sizes, this should be used with care, however. Note that in parallel runs with more than 1 processor the integral file will never be copied, and cannot be restarted. | * **''-I'' $|$ ''%%--main-file-repository%%'' //directory//** specifies the directory where the permanent copy of any integral file (file 1) resides. This may be a pathname which is absolute or relative to the current directory (e.g., ’''.''’ would specify the current directory). Normally, the ''-I'' directory should be equal to the ''-d'' working directory to avoid copying of large integral files, since after completion of the job the file will be copied to the directory given after ''-I''. On some main frames, the scratch directory is erased automatically after a job has terminated, and in such cases a different ''-I'' directory, e.g., ''%%$HOME/int%%'', can be specified (environment variables will be expanded at run time). In view of the large integral file sizes, this should be used with care, however. Note that in parallel runs with more than 1 processor the integral file will never be copied, and cannot be restarted. |
| * **''%%-W %%'' $|$ ''%%--wavefunction-file-repository%%'' //directory//** is similar to ''%%--main-file-repository%%'' except that it refers to the directory for the wavefunction files (2,3 and 4). This determines the destination of permanent wavefunction (dump) files used for storing information like orbitals or CI-vectors etc. These files are essential for restarting a job. As explained for the integral files above, permanent wavefunction files will be copied to //directory// after completion of the job. The default for //directory// is ''%%$HOME/wfu%%''. | * **''%%-W %%'' $|$ ''%%--wavefunction-file-repository%%'' //directory//** is similar to ''%%--main-file-repository%%'' except that it refers to the directory for the wavefunction files (2,3 and 4). This determines the destination of permanent wavefunction (dump) files used for storing information like orbitals or CI-vectors etc. These files are essential for restarting a job. As explained for the integral files above, permanent wavefunction files will be copied to //directory// after completion of the job. The default for //directory// is ''%%$HOME/wfu%%''. |
| * **''%%-X %%'' $|$ ''%%--xml-output%%''** specifies that an additional XML output file suitable for automatic post-processing will be written, with suffix .xml. Important data such as input, geometries, and results are stored in a [[https://www.molpro.net/schema/molpro-output|marked-up format]]. ''%%--no-xml-output%%'' switches off this behaviour. | * **''%%-X %%'' $|$ ''%%--xml-output%%''** specifies that an additional XML output file suitable for automatic post-processing will be written, with suffix .xml. Important data such as input, geometries, and results are stored in a [[https://www.molpro.net/schema/molpro-output.xsd|marked-up format]]. ''%%--no-xml-output%%'' switches off this behaviour. |
| * **''%%--xml-orbdump%%''** If this option is given, more data such as the basis set and the occupied orbitals are dumped to the XML file. | * **''%%--xml-orbdump%%''** If this option, which is the default, is given, more data such as the basis set and the occupied orbitals are dumped to the XML file, ready for interpretation by iMolpro or gmolpro. Orbitals are written whenever they are created, except in a geometry optimisation or finite-displacement frequency calculation. For jobs that create many orbital sets, to avoid creating large files, the writing of orbitals can be switched off with ''%%-no-xml-orbdump%%'', or by setting the variable ''NO_XML_ORBDUMP'' in the input file. |
| * **''%%--stdout%%''** Write the plain-text output to standard output instead of the ''.out'' file. The ''.xml'' file is unaffected. This option can be useful when using an integrated development environment. | * **''%%--stdout%%''** Write the plain-text output to standard output instead of the ''.out'' file. The ''.xml'' file is unaffected. This option can be useful when using an integrated development environment. |
| * **''-L'' $|$ ''%%--library%%'' //directory//** specifies the directory where the basis set library files (''%%LIBMOL*%%'') are found. | * **''-L'' $|$ ''%%--library%%'' //directory//** specifies the directory where the basis set library files (''%%LIBMOL*%%'') are found. |
| * **''-n'' $|$ ''%%--tasks%%'' //tasks//** specifies the number of parallel processes to be set up. | * **''-n'' $|$ ''%%--tasks%%'' //tasks//** specifies the number of parallel processes to be set up. |
| * **''-N'' $|$ ''%%--task-specification%%'' //node1:tasks1,node2:tasks2$\dots$//** //node1, node2// etc. specify the host names of the nodes on which to run. | * **''-N'' $|$ ''%%--task-specification%%'' //node1:tasks1,node2:tasks2$\dots$//** //node1, node2// etc. specify the host names of the nodes on which to run. |
| * **''-x'' $|$ ''%%--executable%%'' //executable//** specifies an alternative Molpro executable file. | |
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| ===== Options for parallel execution ===== | ===== Options for parallel execution ===== |
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