MOLPRO

2 RUNNING MOLPRO 5
to the use of OpenMP shared-memory parallelism, and specifies
the maximum number of OpenMP threads that will be opened,
and defaults to 1. Any of these three components may be omitted,
and appropriate combinations will allow GA(or MPI-2)-only,
OpenMP-only, or mixed parallelism.
-N | --task-specification user1:node1:tasks1,user2:node2:tasks2... node1, node2 etc.
specify the host names of the nodes on which to run. On most parallel
systems, node1 defaults to the local host name, and there is no
default for node2 and higher. On Cray T3E and IBM SP systems,
and on systems running under the PBS batch system, if -N is not
specified, nodes are obtained from the system in the standard way.
tasks1, tasks2 etc. may be used to control the number of tasks on
each node as a more flexible alternative to -n / tasks per node.
If omitted, they are each set equal to -n / tasks per node. user1,
user2 etc. give the username under which processes are to be created.
Most of these parameters may be omitted in favour of the
usually sensible default values.
-G | --global-memory memory Some parts of the program make use of Global Arrays for
holding and communicating temporary data structures. This option
sets the amount of memory to allocate in total across all processors
for such activities. This option is no longer activated.
-S | --shared-file-implementation method specifies the method by which the shared
data are held in parallel. method can be sf or ga, and it is set automatically
according to the properties of scratch directories by default.
If method is manually set to sf, please ensure all the scratch
directories are shared by all processes. Note that for GA version of
MOLPRO, if method is set to sf manually or by default, the scratch
directories can’t be located in NFS when running molpro job on
multiple nodes. The reason is that the SF facility in Global Arrays
doesn’t work well on multiple nodes with NFS. There is no such
restriction for MPI-2 version of MOLPRO.
--multiple-helper-server nprocs per server enables the multiple helper servers, and
nprocs per server sets how many processes own one helper server.
For example, when total number of processes is specified as 32 and
nprocs per server = 8, then every 8 processes(including helper
server) will own one helper server, and there are 4 helper servers in
total. For any unreasonable value of nprocs per server (i.e., any
integer less than 2), it will be reset to a very large number automatically,
and this will be equivalent to option --single-helper-server.
--node-helper-server specifies one helper server on every node if all the nodes are
symmetric and have reasonable processes (i.e., every node has the
same number of processes, and the number should be greater than
1), and this is the default behaviour. Otherwise, only one single
helper server for all processes/nodes will be used, and this will be
equivalent to option --single-helper-server
--single-helper-server specifies only one single helper server for all processes.
--no-helper-server
disables the helper server.
-t | --omp-num-threads n Specify the number of OpenMP threads, as if the environment
variable OPENMP_NUM_THREADS were set to n.