###############################################################
#           NAMD SOFTWARE PARAMETERS                          #
###############################################################

# NAMD release (according to MolDynGrid runtime specification)
NAMD_RUNTIME="NAMD-2.10"

# Install NAMD in runtime instead or requesting pre-installed one
BUILD_RUNTIME=yes

# NAMD configuration file
NAMD_CONFIG=ionized.namd

# GPU Acceleration
# Possible values are:
#   no     - always use CPU only
#   if_any - use GPU if any available (default)
#   force  - compute only if GPU present, fail otherwise
NAMD_GPU=if_any

# Custom job name (redefine moldynsub autogenerated one)
#JOBNAME=my_namd_job

###############################################################
#              GENERAL GRID JOB REQUIREMENTS                  #
###############################################################

# For single-node invocation just define number of CPUS (default is 1).
CPUS=24

# For multi-node computing define number of nodes and processors per node to use.
# Default is single-node way
#NODES=2
#PPN=12

# Walltime (in minutes). Cluster queue defaults will be used if not specified. 
WALLTIME="6000"

# Required disk space (in MB). Cluster queue defaults will be used if not specified.
DISK="10240"

# Required job memory per processor (in MB). Cluster queue defaults will be used if not specified.
MEMORY="512"

# Send notification e-mails to specified address
#MAILTO="test@moldyngrid.org"

# Notification parameters (affected only with MAILTO). If not specified and MAILTO is used - only FINISHED state notification used by default.
# b - begin (PREPARING)
# q - queued (INLRMS)
# f - finalizing (FINISHING)
# e - end (FINISHED)
# c - cancellation (CANCELLED)
# d - deleted (DELETED)
#NOTIFY="bqfecd"

###############################################################
#             NORDUGRID ARC SUBMISSION OPTIONS                #
###############################################################

# Submit to EMI-ES interface of the cluster
USE_EMIES=1

# Use EMI Registry service for resource discovery
#USE_EMIR="https://emir.grid.org.ua:9126/services"

# Use old EGIIS for resource discovery (WARNING! does not work with EMIES)
#USE_EGIIS="ldap://giis.grid.org.ua:2135/Mds-Vo-name=Ukraine,o=grid"

# Use specific cluster for job execution
# If selected overrides EMIR/EGIIS method 
CLUSTER="arc.imbg.org.ua"
#CLUSTER="arc.univ.kiev.ua"
#CLUSTER="nordu.hpcc.ntu-kpi.kiev.ua"
#CLUSTER="uagrid.org.ua"
#CLUSTER="grid.isma.kharkov.ua"
#CLUSTER="golowood.mao.kiev.ua"
#CLUSTER="grid.icbge.org.ua"

# Specify grid job submit debug level: FATAL, ERROR(default), WARNING, INFO, VERBOSE or DEBUG
#SUBMITDEBUGLEVEL="ERROR"