mirror of https://github.com/QMCPACK/qmcpack.git
labs: update to dimer script for basics lab
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6904 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jaron Krogel
parent
fd1818c6cc
commit
2d9bfd51f4
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@ -1,11 +1,12 @@
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#! /usr/bin/env python
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# import project suite functions
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from project import settings,Job,get_machine,run_project
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from project import generate_physical_system
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from project import generate_qmcpack,loop,linear,vmc,dmc
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# import Nexus functions
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from nexus import settings,job,get_machine,run_project
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from nexus import generate_physical_system
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from nexus import generate_pwscf,generate_pw2qmcpack
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from nexus import generate_qmcpack,loop,linear,vmc,dmc
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# project suite settings
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# Nexus settings
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settings(
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pseudo_dir = './pseudopotentials',
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runs = '',
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@ -13,21 +14,25 @@ settings(
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status_only = 0,
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generate_only = 0,
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sleep = 3,
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#machine = 'ws4',
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machine = 'vesta',
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account = 'QMC_2014_training'
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account = 'QMCPACK-Training',
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)
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# allow max of one job at a time (lab only)
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vesta = get_machine('vesta')
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vesta.queue_size = 1
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# specify job details
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if settings.machine.startswith('ws'): # running on workstation
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dftjob = job(cores=4,app='pw.x')
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p2qjob = job(cores=1,app='pw2qmcpack.x')
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qmcjob = job(cores=4,app='qmcpack')
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else: # running on Vesta
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appdir = '/soft/applications/qmcpack/Binaries/'
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dftjob = job(nodes= 4,threads= 1,hours=1,app=appdir+'pw.x')
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p2qjob = job(cores= 1,threads= 1,hours=1,app=appdir+'pw2qmcpack.x')
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qmcjob = job(nodes=32,threads=16,hours=1,app=appdir+'qmcpack')
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# specify job parameters
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qmcjob = Job(
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nodes = 32,
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threads = 16,
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hours = 1,
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app = '/soft/applications/qmcpack/build_XL_real/bin/qmcapp'
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)
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vesta = get_machine('vesta') # allow one job at a time (lab only)
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vesta.queue_size = 1
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#end if
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# specify optimization parameters
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linopt1 = linear(
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@ -35,7 +40,7 @@ linopt1 = linear(
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unreweightedvariance = 1.0,
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reweightedvariance = 0.0,
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timestep = 0.4,
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samples = 5120, # opt w/ 5120 samples
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samples = 10240, # opt w/ 10240 samples
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warmupsteps = 50,
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blocks = 200,
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substeps = 1,
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@ -52,18 +57,14 @@ linopt1 = linear(
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alloweddifference = 1e-4,
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stepsize = 0.2,
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stabilizerscale = 1.0,
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nstabilizers = 3
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nstabilizers = 3,
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)
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linopt2 = linopt1.copy()
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linopt2.samples = 20480 # opt w/ 20000 samples
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linopt2.samples = 61440 # opt w/ 61440 samples
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linopt3 = linopt1.copy()
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linopt3.samples = 40960 # opt w/ 40000 samples
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opt_calcs = [loop(max=8,qmc=linopt1), # loops over opt's
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loop(max=6,qmc=linopt2),
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loop(max=4,qmc=linopt3)]
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opt_calcs = [loop(max=4,qmc=linopt1), # loops over opt's
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loop(max=8,qmc=linopt2)]
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# specify DMC parameters
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qmc_calcs = [
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@ -81,57 +82,89 @@ qmc_calcs = [
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blocks = 400,
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steps = 32,
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timestep = 0.01,
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nonlocalmoves = True
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nonlocalmoves = True,
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)
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]
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# create opt & DMC sim's for each bond length
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# create DFT, OPT, & DMC sim's for each bond length
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sims = []
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scale = 1.00
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directory = 'scale_'+str(scale)
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scales = [1.00]
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for scale in scales:
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directory = 'scale_'+str(scale)
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# make stretched/compressed dimer
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dimer = generate_physical_system(
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type = 'dimer',
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dimer = ('O','O'),
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separation = 1.2074*scale,
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Lbox = 15.0,
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units = 'A',
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net_spin = 2,
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O = 6
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)
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# make stretched/compressed dimer
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dimer = generate_physical_system(
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type = 'dimer',
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dimer = ('O','O'),
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separation = 1.2074*scale,
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Lbox = 15.0,
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units = 'A',
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net_spin = 2,
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O = 6,
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)
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# describe optimization run
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opt = generate_qmcpack(
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identifier = 'opt',
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path = directory,
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system = dimer,
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job = qmcjob,
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input_type = 'basic',
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pseudos = ['O.BFD.xml'],
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orbitals_h5 = 'O2.pwscf.h5',
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bconds = 'nnn',
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jastrows = [('J1','bspline',8,4.5), # 1 & 2 body Jastrows
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('J2','pade',0.5,0.5)],
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calculations = opt_calcs
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)
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sims.append(opt)
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# describe DFT run
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dft = generate_pwscf(
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identifier = 'dft',
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path = directory,
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job = dftjob,
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system = dimer,
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input_type = 'scf',
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pseudos = ['O.BFD.upf'],
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input_dft = 'lda',
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ecut = 200,
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conv_thr = 1e-7,
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mixing_beta = .7,
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nosym = True,
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wf_collect = True,
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)
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sims.append(dft)
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# describe DMC run
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qmc = generate_qmcpack(
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identifier = 'qmc',
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path = directory,
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system = dimer,
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job = qmcjob,
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input_type = 'basic',
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pseudos = ['O.BFD.xml'],
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orbitals_h5 = 'O2.pwscf.h5',
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bconds = 'nnn',
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jastrows = [],
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calculations = qmc_calcs,
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dependencies = (opt,'jastrow') # Jastrows result from opt
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)
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sims.append(qmc)
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# describe orbital conversion run
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p2q = generate_pw2qmcpack(
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identifier = 'p2q',
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path = directory,
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job = p2qjob,
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write_psir = False,
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dependencies = (dft,'orbitals'),
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)
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sims.append(p2q)
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# describe optimization run
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if scale==1.00: # use eqm. Jastrow for all bond lengths
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opt = generate_qmcpack(
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identifier = 'opt',
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path = directory,
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job = qmcjob,
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system = dimer,
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input_type = 'basic',
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pseudos = ['O.BFD.xml'],
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orbitals_h5 = 'O2.pwscf.h5',
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bconds = 'nnn',
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jastrows = [('J1','bspline',8,4.5), # 1 & 2 body Jastrows
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('J2','pade',0.5,0.5)],
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calculations = opt_calcs,
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dependencies = (p2q,'orbitals'),
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)
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sims.append(opt)
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#end if
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# describe DMC run
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qmc = generate_qmcpack(
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identifier = 'qmc',
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path = directory,
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job = qmcjob,
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system = dimer,
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input_type = 'basic',
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pseudos = ['O.BFD.xml'],
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orbitals_h5 = 'O2.pwscf.h5',
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bconds = 'nnn',
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jastrows = [],
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calculations = qmc_calcs,
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dependencies = [(p2q,'orbitals'),(opt,'jastrow') ],
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)
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sims.append(qmc)
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#end for
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# execute all simulations
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run_project(sims)
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