Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Nexus: proper use of max_seconds in legacy drivers #3877

Merged
merged 2 commits into from
Feb 25, 2022
Merged

Nexus: proper use of max_seconds in legacy drivers #3877

Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
64c215c
nexus: proper use of max_seconds in legacy drivers
jtkrogel Feb 25, 2022
f85336b
Merge branch 'develop' into nx_maxsec
ye-luo Feb 25, 2022
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
52 changes: 37 additions & 15 deletions nexus/lib/qmcpack_input.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2482,7 +2482,7 @@ class linear(QIxml):
'tries','min_walkers','samplesperthread',
'shift_i','shift_s','max_relative_change','max_param_change',
'chase_lowest','chase_closest','block_lm','nblocks','nolds',
'nkept',
'nkept','max_seconds'
]
costs = ['energy','unreweightedvariance','reweightedvariance','variance','difference']
write_types = obj(gpu=yesno,usedrift=yesno,nonlocalpp=yesno,usebuffer=yesno,use_nonlocalpp_deriv=yesno,chase_lowest=yesno,chase_closest=yesno,block_lm=yesno)
Expand All @@ -2509,7 +2509,7 @@ class vmc(QIxml):
tag = 'qmc'
attributes = ['method','multiple','warp','move','gpu','checkpoint','trace','target','completed','id']
elements = ['estimator','record']
parameters = ['walkers','warmupsteps','blocks','steps','substeps','timestep','usedrift','stepsbetweensamples','samples','samplesperthread','nonlocalpp','tau','walkersperthread','reconfiguration','dmcwalkersperthread','current','ratio','firststep','minimumtargetwalkers']
parameters = ['walkers','warmupsteps','blocks','steps','substeps','timestep','usedrift','stepsbetweensamples','samples','samplesperthread','nonlocalpp','tau','walkersperthread','reconfiguration','dmcwalkersperthread','current','ratio','firststep','minimumtargetwalkers','max_seconds']
write_types = obj(gpu=yesno,usedrift=yesno,nonlocalpp=yesno,reconfiguration=yesno,ratio=yesno,completed=yesno)
#end class vmc

Expand All @@ -2518,7 +2518,7 @@ class dmc(QIxml):
tag = 'qmc'
attributes = ['method','move','gpu','multiple','warp','checkpoint','trace','target','completed','id','continue']
elements = ['estimator']
parameters = ['walkers','warmupsteps','blocks','steps','timestep','nonlocalmove','nonlocalmoves','pop_control','reconfiguration','targetwalkers','minimumtargetwalkers','sigmabound','energybound','feedback','recordwalkers','fastgrad','popcontrol','branchinterval','usedrift','storeconfigs','en_ref','tau','alpha','gamma','stepsbetweensamples','max_branch','killnode','swap_walkers','swap_trigger','branching_cutoff_scheme','l2_diffusion','maxage']
parameters = ['walkers','warmupsteps','blocks','steps','timestep','nonlocalmove','nonlocalmoves','pop_control','reconfiguration','targetwalkers','minimumtargetwalkers','sigmabound','energybound','feedback','recordwalkers','fastgrad','popcontrol','branchinterval','usedrift','storeconfigs','en_ref','tau','alpha','gamma','stepsbetweensamples','max_branch','killnode','swap_walkers','swap_trigger','branching_cutoff_scheme','l2_diffusion','maxage','max_seconds']
write_types = obj(gpu=yesno,nonlocalmoves=yesnostr,reconfiguration=yesno,fastgrad=yesno,completed=yesno,killnode=yesno,swap_walkers=yesno,l2_diffusion=yesno)
#end class dmc

Expand Down Expand Up @@ -6193,6 +6193,7 @@ def generate_opts(opt_reqs,**kwargs):
substeps = 10,
timestep = 0.3,
usedrift = False,
max_seconds = None,
)

linear_quartic_legacy_defaults = obj(
Expand Down Expand Up @@ -6248,6 +6249,7 @@ def generate_opts(opt_reqs,**kwargs):
timestep = 0.3,
checkpoint = -1,
usedrift = None,
max_seconds = None,
)
vmc_test_legacy_defaults = obj(
warmupsteps = 10,
Expand Down Expand Up @@ -6289,6 +6291,7 @@ def generate_opts(opt_reqs,**kwargs):
maxage = None,
feedback = None,
sigmabound = None,
max_seconds = None,
)
dmc_test_legacy_defaults = obj(
vmc_warmupsteps = 10,
Expand Down Expand Up @@ -6564,6 +6567,11 @@ def generate_legacy_opt_calculations(
if len(invalid)>0:
error('invalid optimization inputs provided\ninvalid inputs: {}\nvalid options are: {}'.format(sorted(invalid),sorted(allowed_opt_method_legacy_inputs)))
#end if
for k in list(opt_inputs.keys()):
if opt_inputs[k] is None:
del opt_inputs[k]
#end if
#end for
if 'minmethod' in opt_inputs and opt_inputs.minmethod.lower().startswith('oneshift'):
opt_inputs.minmethod = 'OneShiftOnly'
oneshift = True
Expand Down Expand Up @@ -6629,6 +6637,7 @@ def generate_legacy_vmc_calculations(
timestep ,
checkpoint ,
usedrift ,
max_seconds,
loc = 'generate_vmc_calculations',
):

Expand All @@ -6645,6 +6654,9 @@ def generate_legacy_vmc_calculations(
if usedrift is not None:
vmc_calc.usedrift = usedrift
#end if
if max_seconds is not None:
vmc_calc.max_seconds = max_seconds
#end if

vmc_calcs = [vmc_calc]

Expand Down Expand Up @@ -6682,6 +6694,7 @@ def generate_legacy_dmc_calculations(
maxage ,
feedback ,
sigmabound ,
max_seconds ,
loc = 'generate_dmc_calculations',
):

Expand Down Expand Up @@ -6709,6 +6722,9 @@ def generate_legacy_dmc_calculations(
if vmc_usedrift is not None:
vmc_calc.usedrift = vmc_usedrift
#end if
if max_seconds is not None:
vmc_calc.max_seconds = max_seconds
#end if

dmc_calcs = [vmc_calc]
if eq_dmc:
Expand Down Expand Up @@ -6743,6 +6759,7 @@ def generate_legacy_dmc_calculations(
maxage = maxage ,
feedback = feedback ,
sigmabound = sigmabound,
max_seconds = max_seconds,
)
for calc in dmc_calcs:
if isinstance(calc,dmc):
Expand Down Expand Up @@ -7092,11 +7109,11 @@ def generate_basic_input(**kwargs):
# apply method specific defaults
if kw.qmc is not None:
if kw.driver not in qmc_defaults:
QmcpackInput.class_error('Invalid input for argument "driver"\nInvalid input: {}\nValid options are: {}'.format(kw.driver,sorted(qmc_defaults.keys())),'generate_basic_input')
QmcpackInput.class_error('Invalid input for argument "driver".\nInvalid input: {}\nValid options are: {}'.format(kw.driver,sorted(qmc_defaults.keys())),'generate_qmcpack_input')
#end if
qmc_driver_defaults = qmc_defaults[kw.driver]
if kw.qmc not in qmc_driver_defaults:
QmcpackInput.class_error('Invalid input for argument "qmc"\nInvalid input: {}\nValid options are: {}'.format(kw.qmc,sorted(qmc_driver_defaults.keys())),'generate_basic_input')
QmcpackInput.class_error('Invalid input for argument "qmc".\nInvalid input: {}\nValid options are: {}'.format(kw.qmc,sorted(qmc_driver_defaults.keys())),'generate_qmcpack_input')
#end if
qmc_keys = ['driver']
kw.set_optional(**qmc_driver_defaults[kw.qmc])
Expand All @@ -7105,7 +7122,7 @@ def generate_basic_input(**kwargs):
opt_method_driver_defaults = opt_method_defaults[kw.driver]
key = (kw.method,kw.minmethod.lower())
if key not in opt_method_driver_defaults:
QmcpackInput.class_error('invalid input for arguments "method,minmethod"\ninvalid input: {}\nvalid options are: {}'.format(key,sorted(opt_method_driver_defaults.keys())),'generate_basic_input')
QmcpackInput.class_error('invalid input for arguments "method,minmethod".\nInvalid input: {}\nValid options are: {}'.format(key,sorted(opt_method_driver_defaults.keys())),'generate_qmcpack_input')
#end if
kw.set_optional(**opt_method_driver_defaults[key])
qmc_keys += list(opt_method_driver_defaults[key].keys())
Expand All @@ -7116,11 +7133,14 @@ def generate_basic_input(**kwargs):
# screen for invalid keywords
invalid_kwargs = set(kw.keys())-valid
if len(invalid_kwargs)>0:
QmcpackInput.class_error('invalid input parameters encountered\ninvalid input parameters: {0}\nvalid options are: {1}'.format(sorted(invalid_kwargs),sorted(valid)),'generate_qmcpack_input')
QmcpackInput.class_error('invalid input parameters encountered.\nInvalid input parameters: {0}\nValid options are: {1}'.format(sorted(invalid_kwargs),sorted(valid)),'generate_qmcpack_input')
#end if

batched = kw.driver=='batched'
legacy = kw.driver=='legacy'

if kw.system=='missing':
QmcpackInput.class_error('generate_basic_input argument system is missing\nif you really do not want particlesets to be generated, set system to None')
QmcpackInput.class_error('argument "system" is missing.\nIf you really do not want particlesets to be generated, set system to None.','generate_qmcpack_input')
#end if
if kw.bconds is None:
if kw.system is not None:
Expand Down Expand Up @@ -7168,11 +7188,13 @@ def generate_basic_input(**kwargs):
series = kw.series,
application = application(),
)
if kw.maxcpusecs is not None:
proj.maxcpusecs = kw.maxcpusecs
#end if
if kw.max_seconds is not None:
proj.max_seconds = kw.max_seconds
if batched:
if kw.maxcpusecs is not None:
proj.maxcpusecs = kw.maxcpusecs
#end if
if kw.max_seconds is not None:
proj.max_seconds = kw.max_seconds
#end if
#end if

simcell = generate_simulationcell(
Expand All @@ -7196,7 +7218,7 @@ def generate_basic_input(**kwargs):

if kw.det_format=='new':
if kw.excitation is not None:
QmcpackInput.class_error('user provided "excitation" input argument with new style determinant format\nplease add det_format="old" and try again')
QmcpackInput.class_error('user provided "excitation" input argument with new style determinant format.\nPlease add det_format="old" and try again','generate_qmcpack_input')
#end if
if kw.system is not None and isinstance(kw.system.structure,Jellium):
ssb = generate_sposet_builder(
Expand Down Expand Up @@ -7256,7 +7278,7 @@ def generate_basic_input(**kwargs):
system = kw.system,
)
else:
QmcpackInput.class_error('generate_basic_input argument det_format is invalid\n received: {0}\n valid options are: new,old'.format(det_format))
QmcpackInput.class_error('argument "det_format" is invalid.\nReceived: {0}\nValid options are: new, old'.format(det_format),'generate_qmcpack_input')
#end if


Expand Down