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:
- where dir1:dir2: 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
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.2.3).
- -o --output outfile
- specifies a different output file.
- -x --executable executable
- specifies an alternative
MOLPRO executable file.
- -d --directory directory1: directory2
a list of directories in which the program will place scratch files.
For detailed discussion of optimal specification, see the installation
- --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 --append-backup
- Previous output files are concatenated by appending, instead of being
- Backup files are stored in a single separate subdirectory, named
datafile.d, with subdirectories
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 --nobackup
- disables the mechanism whereby an existing output file is saved.
- -v --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
- -m --memory memory
- specifies the working memory to be assigned to the program, in 8-byte
words. For details, see section 4.6.
- -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
- 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 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 --library directory
- specifies the directory where the basis set library files (LIBMOL*) are found.
- -1 --file-1-directory directory:directory:
- specifies the directory where the runtime file 1 will be placed, overriding
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 --omp-num-threads n
- Specify the number of OpenMP threads, as if the environment variable
OMP_NUM_THREADS were set to n.
- Convert Molpro XML output file to plain text. In this mode the input
file should refer to a Molpro XML output file.
- Don't flush the output, this might increase performance on some systems
as the expense of being able to poll the output.
- -g --use-logfile
- Use a separate logfile for more in-depth output.
- All output will be in the regular output file.
- -E --exclusive-file-implementation
- Specify file implementation. This is mainly for debugging, eg.
reproducing non-shared file problems on a system with shared files,
normally the default should be used.
- Run the initialization job, this is called as part of the build process
and should not be used directly.
- -k --licence-token
- Specify licence token on the command line.
- Print Molpro version and exit
- For debugging when the getinfo.sh script does not give the correct sysid.
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 --tasks tasks/tasks_per_node:smp_threads
- tasks specifies the number of parallel processes to be set
- -N --task-specification
- node1, node2 etc. specify the host names of the nodes on which
- -S --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.
- specifies one helper server on every node.
- specifies only one single helper server for all processes.
- disables the helper server.
- produces an output file for each process when running in parallel.
- activates GA debugging statements.
- check collective operations when debugging
- run conventional parallel (default)
- run identical independent tasks parallel (eg. for frequencies).
- --gpu --gpus n
- number of GPUs
- --tuning-mincuda n
- minimum dimension for using GPUs (CUDA), currently unused
- --nclearsp n
- for clearspeed, obsolete
- --tuning-mpplat n
- mpp latency in microseconds
- --tuning-mppspeed n
- mpp bandwidth in MB/sec
- -G --global-memory n
- total amount of GA space initially allocated
- -M --ga-stack n
- stack option to MA_init() call
- --ga-heap n
- heap option to MA_init() call
There are a number of other options for tuning and system parameters,
but these do not usually concern the general user.
Tuning parameters for blas routines (mxma,, mxmb, mxva, mxvb):
- --tuning-flopdgm n
- speed of dgemm in MFLOPS
- --tuning-flopdgv n
- speed of dgemv in MFLOPS
- --tuning-flopmxm n
- speed of fortran mxma in MFLOPS
- --tuning-flopmxv n
- speed of fortran mxva in MFLOPS
- --tuning-mindgv n
- use dgemv from mxva/mxvb if matrix dimensions are ge. mindgv
- --tuning-mindgm n
- use dgemm from mxma/mxmb if all matrix dimensions are ge. mindgm
- --tuning-mindgc n
- use dgemm from mxma/mxmb if column dimension is ge. mindgc and other dimensions larger than mindgm2
- --tuning-mindgr n
- use dgemm from mxma/mxmb if row dimension is ge. mindgr and other dimensions larger than mindgm2
- --tuning-mindgl n
- use dgemm from mxma/mxmb if link dimension is ge. mindgl and other dimensions larger than mindgm2
- --tuning-mindgf n
- for old Fujitsu machines, probably obsolete
Tuning parameters for fortran versions of mxma/mxmb:
- --tuning-unroll n
- level of unrolling in (2,3, or 4)
- -b --matrix-block-link --tuning-mxmbln n
- block dimension for link dimension
- -B --matrix-block --tuning-mxmblk n
- block dimension for rows and columns of result matrix
- -K --cache --tuning-cache n
- cache size in words. If the total size of the 3 matrices is smaller than this, no blocking.
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.