MOLPRO

2 RUNNING MOLPRO 3
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 --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 | --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 | --tasks tasks/tasks per node:smp threads tasks specifies the number of parallel processes
to be set up.
-N | --task-specification user1:node1:tasks1,user2:node2:tasks2... node1, node2 etc.
specify the host names of the nodes on which to run.
-G | --global-memory memory Global Arrays shared memory.
-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.
--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.
2.2 Running MOLPRO on parallel computers
MOLPRO will run on distributed-memory multiprocessor systems, including workstation clusters,
under the control of the Global Arrays parallel toolkit or the MPI-2 library. There are