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c CCLRC

Appendix B

mv CONFIG CONFIG.OLD
mv REVCON CONFIG
mv REVIVE REVOLD

which collectively prepare the DL POLY 3 files in the execute sub-directory for the continuation of
a simulation. It is always a good idea to store these files elsewhere in addition to using this macro.

gopoly

gopoly is used to submit a DL POLY 3 job to the HPCx, which operates a LOAD-LEVELER job
queuing system. It invokes the following script:

#@ shell = /usr/bin/tcsh
#
#@ job_type = parallel
#@ job_name = gopoly
#
#@ cpus = 32
#
#@ node_usage = not_shared
#@ network.MPI = csss,shared,US
#
#@ wall_clock_limit = 00:30:00
#@ account_no = my_account
#
#@ output = $(job_name).$(schedd_host).$(jobid).out
#@ error

= $(job_name).$(schedd_host).$(jobid).err

#@ notification = never
#
#@ bulkxfer = yes
#@ data_limit = 850000000
#@ stack_limit = 10000000
#
#@ queue
#
# ENVIRONMENT SETTINGS
#
setenv MP_EAGER_LIMIT 65536
setenv MP_SHARED_MEMORY yes
setenv MEMORY_AFFINITY MCM
setenv MP_TASK_AFFINITY MCM
setenv MP_SINGLE_THREAD yes
#
poe

./DLPOLY.Y

Using LOADLEVELLER, the job is submitted by the unix command:

llsubmit gopoly

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