mirror of https://github.com/abinit/abinit.git
41 lines
1.1 KiB
Plaintext
41 lines
1.1 KiB
Plaintext
# Added by runtests.py
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output_file = "t34.abo"
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indata_prefix = "t34i"
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tmpdata_prefix = "t34t"
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# end runtests.py section
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# Test for ionmov = 25 - hybrid Monte Carlo sampling
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# with CaTiO3 Multibinit Model
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# Construction of harmonic lattice part
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ngqpt = 2 2 2
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dipdip = 1
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ncell = 2 2 2
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#Inputs for Hybrid Monte Carlo Sampling with NPT ensemble (strain relaxation enabled)
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dynamics 25 # HMC sampling (NPT ensemble)
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temperature 300 300 # Starting and final temperature values
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hmctt 3 # number of steps per MC trial trajectory
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dtion 50 # md step magnitude in a.u.
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optcell 2 # no optimization of cell geometry
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ntime 4 # number of HMC sweeps
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = multibinit
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#%% system_xml = t98_model.xml
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#%% [files]
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#%% files_to_test =
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#%% t34.abo, tolnlines = 4, tolabs = 0.001, tolrel = 0.001, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = S. PROKHORENKO, M. Schmitt
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#%% keywords = MD,MC,Monte Carlo
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#%% description =
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#%% Hybrid Monte Carlo Sampling for NPT ensemble
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#%% topics = MolecularDynamics
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#%%<END TEST_INFO>
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