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lib_config.yml
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nodes_min: &nodes_min 1
nodes_max: &nodes_max 4
ppn_max: &ppn_max 96
ppn_min: &ppn_min 28
ppn_default: &ppn_default 28
gaussian:
version: 'g16'
base: '/apps/gaussian/g16c02/g16'
root: '/apps/gaussian/g16c02'
exec: '/apps/gaussian/g16c02/g16'
arch: '/apps/gaussian/g16c02/g16/arch'
gmain: '/apps/gaussian/g16c02/g16'
basis: '/apps/gaussian/g16c02/g16/basis'
ld_library_path: '/apps/gaussian/g16c02/g16/bsd:/apps/gaussian/g16c02/g16'
nodes_min: *nodes_min
nodes_max: *nodes_max
ppn_min: *ppn_min
ppn_max: *ppn_max
ppn_default: *ppn_default
gamess:
gms_path: '/usr/local/gamess/intel/19.0/mvapich2/2.3/30Sep2019R2'
version: '2019'
binary: 'gamess.01.x'
nodes_min: *nodes_min
nodes_max: *nodes_max
ppn_min: *ppn_min
ppn_max: *ppn_max
ppn_default: *ppn_default
mopac:
version: 22
path: '/users/PZS0605/webmo/webmo-packages/cardinal/mopac/22.0.6/bin/mopac'
nodes_min: *nodes_min
nodes_max: *nodes_max
ppn_min: *ppn_min
ppn_max: *ppn_max
ppn_default: *ppn_default
qchem:
version: '6.2.1'
base: '/apps/qchem/6.2.1'
nodes_min: *nodes_min
nodes_max: *nodes_max
ppn_min: *ppn_min
ppn_max: *ppn_max
ppn_default: *ppn_default
tinker:
version: '8.11.3'
bin_dir: '/apps/tinker/intel/2021.10/8.11.3/bin'
param_dir: '/apps/tinker/intel/2021.10/8.11.3/params'
nodes_min: *nodes_min
nodes_max: *nodes_max
ppn_min: *ppn_min
ppn_max: *ppn_max
ppn_default: *ppn_default