def build_flow(options):
template = make_template()
flow = abilab.AbinitFlow(workdir="bench_mpifft")
# Instantiate the TaskManager.
manager = abilab.TaskManager.from_user_config() if not options.manager else \
abilab.TaskManager.from_file(options.manager)
mpi_list = [2]
fftalg_list = [312, 402, 401]
ecut_list = list(range(400, 410, 10))
for fftalg in fftalg_list:
work = abilab.Workflow()
for npfft in mpi_list:
manager.set_mpi_procs(npfft)
for inp in abilab.input_gen(template,
fftalg=fftalg,
npfft=npfft,
ecut=ecut_list):
manager.set_autoparal(0)
#manager.set_mpi_procs(mpi_procs)
work.register(inp, manager=manager)
flow.register_work(work)
return flow.allocate()
def build_flow(options):
fftalg_list = [312, 402, 401]
ecut_list = list(range(200, 610, 100))
ecut_list = [
400,
]
if options.mpi_list is None: mpi_list = [2, 4, 6, 8]
if options.verbose: print("Using mpi_list:", mpi_list)
template = make_input()
flow = BenchmarkFlow(workdir=options.get_workdir(__file__),
remove=options.remove)
omp_threads = 1
for fftalg in fftalg_list:
work = flowtk.Work()
for npfft in mpi_list:
if not options.accept_mpi_omp(npfft, omp_threads): continue
manager = options.manager.new_with_fixed_mpi_omp(
npfft, omp_threads)
for inp in abilab.input_gen(template,
fftalg=fftalg,
npfft=npfft,
ecut=ecut_list):
work.register_scf_task(inp, manager=manager)
flow.register_work(work)
return flow.allocate()
def build_flow(options):
# Working directory (default is the name of the script with '.py' removed and "run_" replaced by "flow_")
workdir = options.workdir
if not options.workdir:
workdir = os.path.basename(__file__).replace(".py", "").replace(
"run_", "flow_")
# Get our templates
scf_inp, nscf_inp, scr_inp, sig_inp = make_inputs()
ecuteps_list = np.arange(2, 8, 2)
max_ecuteps = max(ecuteps_list)
flow = abilab.Flow(workdir=workdir,
manager=options.manager,
remove=options.remove)
# Band structure work to produce the WFK file
bands = abilab.BandStructureWork(scf_inp, nscf_inp)
flow.register_work(bands)
# Build a work made of two SCR runs with different value of nband
# Use max_ecuteps for the dielectric matrix (sigma tasks will
# read a submatrix when we test the convergence wrt to ecuteps.
scr_work = abilab.Work()
for inp in abilab.input_gen(scr_inp, nband=[10, 15]):
inp.set_vars(ecuteps=max_ecuteps)
scr_work.register_scr_task(inp, deps={bands.nscf_task: "WFK"})
flow.register_work(scr_work)
# Do a convergence study wrt ecuteps, each work is connected to a
# different SCR file computed with a different value of nband.
# Build a list of sigma inputs with different ecuteps
sigma_inputs = list(abilab.input_gen(sig_inp, ecuteps=ecuteps_list))
for scr_task in scr_work:
sigma_conv = abilab.SigmaConvWork(wfk_node=bands.nscf_task,
scr_node=scr_task,
sigma_inputs=sigma_inputs)
flow.register_work(sigma_conv)
return flow
def build_flow(options):
# Working directory (default is the name of the script with '.py' removed and "run_" replaced by "flow_")
workdir = options.workdir
if not options.workdir:
workdir = os.path.basename(__file__).replace(".py", "").replace("run_","flow_")
# Instantiate the TaskManager.
manager = abilab.TaskManager.from_user_config() if not options.manager else \
abilab.TaskManager.from_file(options.manager)
# Get our templates
scf_inp, nscf_inp, scr_inp, sig_inp = make_inputs()
ecuteps_list = np.arange(2, 8, 2)
max_ecuteps = max(ecuteps_list)
flow = abilab.AbinitFlow(workdir=workdir, manager=manager)
# Band structure workflow to produce the WFK file
bands = abilab.BandStructureWorkflow(scf_inp, nscf_inp)
flow.register_work(bands)
# Build a workflow made of two SCR runs with different value of nband
# Use max_ecuteps for the dielectric matrix (sigma tasks will
# read a submatrix when we test the convergence wrt to ecuteps.
scr_work = abilab.Workflow()
for inp in abilab.input_gen(scr_inp, nband=[10, 15]):
inp.set_variables(ecuteps=max_ecuteps)
scr_work.register(inp, deps={bands.nscf_task: "WFK"})
flow.register_work(scr_work)
# Do a convergence study wrt ecuteps, each workflow is connected to a
# different SCR file computed with a different value of nband.
# Build a list of sigma inputs with different ecuteps
sigma_inputs = list(abilab.input_gen(sig_inp, ecuteps=ecuteps_list))
for scr_task in scr_work:
sigma_conv = abilab.SigmaConvWorkflow(wfk_node=bands.nscf_task, scr_node=scr_task, sigma_inputs=sigma_inputs)
flow.register_work(sigma_conv)
return flow.allocate()
def build_flow():
template = make_template()
#policy = dict(autoparal=0, max_ncpus=mpi_ncpus)
#manager = abilab.TaskManager.simple_mpi(mpi_ncpus=1, policy=policy)
manager = abilab.TaskManager.from_user_config()
flow = abilab.AbinitFlow(workdir="gs_pfft", manager=manager)
#ncpus = [1, 2, 4, 8]
ncpu_list = [4]
fftalg_list = [312, 402, 401]
ecut_list = list(range(400, 410, 10))
for fftalg in fftalg_list:
work = abilab.Workflow()
for npfft in ncpu_list:
manager.set_mpi_ncpus(npfft)
for inp in abilab.input_gen(template, fftalg=fftalg, npfft=npfft, ecut=ecut_list):
work.register(inp, manager=manager)
flow.register_work(work)
return flow.allocate()
def build_flow(options):
fftalg_list = [312, 402, 401]
ecut_list = list(range(200, 610, 100))
ecut_list = [400,]
if options.mpi_list is None: mpi_list = [2, 4, 6, 8]
print("Using mpi_list:", mpi_list)
template = make_input()
flow = BenchmarkFlow(workdir=options.get_workdir(__file__), remove=options.remove)
omp_threads = 1
for fftalg in fftalg_list:
work = abilab.Work()
for npfft in mpi_list:
if not options.accept_mpi_omp(npfft, omp_threads): continue
manager = options.manager.new_with_fixed_mpi_omp(npfft, omp_threads)
for inp in abilab.input_gen(template, fftalg=fftalg, npfft=npfft, ecut=ecut_list):
work.register_scf_task(inp, manager=manager)
flow.register_work(work)
return flow.allocate()
def build_flow(options):
template = make_template()
flow = abilab.AbinitFlow(workdir="bench_mpifft")
# Instantiate the TaskManager.
manager = abilab.TaskManager.from_user_config() if not options.manager else \
abilab.TaskManager.from_file(options.manager)
mpi_list = [2]
fftalg_list = [312, 402, 401]
ecut_list = list(range(400, 410, 10))
for fftalg in fftalg_list:
work = abilab.Workflow()
for npfft in mpi_list:
manager.set_mpi_procs(npfft)
for inp in abilab.input_gen(template, fftalg=fftalg, npfft=npfft, ecut=ecut_list):
manager.set_autoparal(0)
#manager.set_mpi_procs(mpi_procs)
work.register(inp, manager=manager)
flow.register_work(work)
return flow.allocate()
