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2.1 Options

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.

-d dir1:dir2:$\dots$

where dir1:dir2:$\dots$ is a list of directories which may be used for creating scratch files. Each of the directories should be writable by those who will use the program, and the directory specification may contain embedded environment variables in shell form, for example $TMPDIR or /tmp/$USER; these will be expanded at run time. If multiple scratch file systems are available, it is advantageous to present a list of directories of which there is one in each file system. Some parts of MOLPRO present extreme I/O demands, and it is therefore important to be careful in optimizing the provision and specification of scratch directories.

Note that in the building of bin/molpro, the environment variables $TMPDIR, $TMPDIR2, $TMPDIR3,$\dots$ are used to construct the list of scratch directories for the -d option. Thus, these environment variables should at make time be filled with the names of directories on each available scratch file system (cf. section A.3.3).

-o $\vert$ --output outfile

specifies a different output file.

-x $\vert$ --executable executable

specifies an alternative MOLPRO executable file.

-d $\vert$ --directory directory1: directory2$\dots$

specifies a list of directories in which the program will place scratch files. For detailed discussion of optimal specification, see the installation guide.

--backup nfile

enables the saving of previous output files, up to a maximum of nfile. If nfile is omitted, it defaults to infinity. The names of the backup files are constructed by appending _ and a sequence number to the output file name, and both regular and xml-format files are processed, together with any log file.

-a $\vert$ --append-backup

Previous output files are concatenated by appending, instead of being kept separate.

--directory-backup

Backup files are stored in a single separate subdirectory, named datafile.d, with subdirectories 01, 02, $\dots$. --directory-backup and --append-backup are mutually exclusive, and switching one of them on will force the other to be switched off.

--backup-directory dir

In the case of --directory-backup, use dir as the location of backup files instead of the default.

-s $\vert$ --nobackup

disables the mechanism whereby an existing output file is saved.

-v $\vert$ --verbose

causes the procedure to echo debugging information; --noverbose selects quiet operation (default).

-k key

where key is the licence key. This is normally not necessary since the key should be installed globally when installing MOLPRO.

-m

specifies the working memory to be assigned to the program, in 8-byte words. The memory may also be given in units of 1000 words by appending the letter k to the value, or in units of 1000000 with the key m, or $10^9$ with g. K, M, G stand for $2^{10}$, $2^{20}$ and $2^{30}$.

-I $\vert$ --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 $\vert$ --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 $\vert$ --xml-output

specifies that the output file will be a well-formed XML file suitable for automatic post-processing. Important data such as input, geometries, and results are tagged, and the bulk of the normal descriptive output is wrapped as XML comments. --no-xml-output switches off this behaviour and forces a plain-text output file to be produced.

-L $\vert$ --library directory

specifies the directory where the basis set library files (LIBMOL*) are found.

-1 $\vert$ --file-1-directory directory:directory:$\ldots$

specifies the directory where the runtime file 1 will be placed, overriding --directory for this file only. -2, -3, -4, -5, -6, -7, -8 and -9 may be used similarly. Normally these options should not be given, since the program tries to use what is given in -d to optimally distribute the I/O.

-t $\vert$ --omp-num-threads n

Specify the number of OpenMP threads, as if the environment variable OPENMP_NUM_THREADS were set to n.

--xml2txt

Convert Molpro XML output file to plain text. In this mode the input file should refer to a Molpro XML output file.

There are a number of other options, specific to parallel execution, which are summarized below and described in detail in the next section. All of the followng options are ignored when using serial MOLPRO.

-n $\vert$ --tasks tasks/tasks_per_node:smp_threads

tasks specifies the number of parallel processes to be set up.

-N $\vert$ --task-specification user1:node1:tasks1,user2:node2:tasks2$\dots$

node1, node2 etc. specify the host names of the nodes on which to run.

-G $\vert$ --global-memory memory

Global Arrays shared memory.

-S $\vert$ --shared-file-implementation method

specifies the method by which the shared data are held in parallel.

--multiple-helper-server nprocs_per_server

enables the multiple helper servers.

--node-helper-server

specifies one helper server on every node.

--single-helper-server

specifies only one single helper server for all processes.

--no-helper-server

disables the helper server.

There are a number of other options for tuning and system parameters, but these do not usually concern the general user.

It is not usually necessary to specify any of these options as there are sensible defaults. Sometimes installation dependent options can be found in the system configuration file molpro.rc in the same directory as the MOLPROlibrary files.

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