mirror of https://github.com/abinit/abinit.git
103 lines
2.9 KiB
Plaintext
103 lines
2.9 KiB
Plaintext
# H2 molecule, in a somewhat small box.
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# Computation of transition path between two local minima of the geometry space.
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# Use of the parallelization over images ; several values of prtvolimg tested
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#===============================================================================
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#String method parameters
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#************************
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ntimimage 10
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nimage 7
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imgmov 2
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fxcartfactor 10.0
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tolimg 1.d-5
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#Transition path definition
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#**************************
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natfix 1
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iatfix 1
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xcart 3*0d0 3*0.766911
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xcart_lastimg 3*0d0 2.233089 2*0.766911
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dynimage 0 5*1 0 # Will do relaxation only for the 5 internal images
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#Parallelization parameters
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#**************************
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#npimage 2 # Not set: let the code determine automatically
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# the distribution of processors
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# With 1 proc, should be: np_spkpt 1, npimage 1
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# With 2 procs, should be: np_spkpt 1, npimage 2
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# With 4 procs, should be: np_spkpt 1, npimage 4
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# With 10 procs, should be: np_spkpt 2, npimage 5
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#Test prtvolimg with 3 datasets
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#*****************************
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ndtset 3
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prtvolimg1 0
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prtvolimg2 1
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prtvolimg3 2
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#===============================================================================
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#Unit cell description
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#*********************
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acell 3*3.0d0
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natom 2
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ntypat 2 # Treat the two atoms as inequivalent,
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typat 1 2 # in order ot be able to fix the position of one of them,
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znucl 1 1 # and not the other.
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nband 1
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#k-points and symetries
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#**********************
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kptopt 1
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ngkpt 4 4 4
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chksymbreak 0
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#Plane wave basis set
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#********************
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ecut 15.0d0
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ecutsm 0.5d0
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#SCF procedure parameters
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#************************
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nstep 20
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toldff 2.0d-6
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paral_kgb 0
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autoparal 1
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pp_dirpath "$ABI_PSPDIR/PseudosTM_pwteter"
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pseudos "1h.pspnc, 1h.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% [paral_info]
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#%% nprocs_to_test = 1, 2, 4, 10
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#%% max_nprocs = 10
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#%% [NCPU_1]
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#%% files_to_test = t08_MPI1.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% [NCPU_2]
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#%% files_to_test = t08_MPI2.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% [NCPU_4]
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#%% files_to_test = t08_MPI4.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% [NCPU_10]
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#%% files_to_test = t08_MPI10.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% [extra_info]
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#%% keywords = PAW, IMAGES
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#%% authors = M. Torrent
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#%% description =
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#%% Test the string method within parallelization over images
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#%% Inspired by test v6#22.
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#%% Hydrogen diatomic molecule in a cell, close to BCC
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#%% 7 images, exploring the transition path.
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#%% Three datasets, testing each value of prtvolimg.
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#%% Processors distribution automatically determined:
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#%% # With 1 proc, should be: np_spkpt 1, npimage 1
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#%% # With 2 procs, should be: np_spkpt 2, npimage 1
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#%% # With 4 procs, should be: np_spkpt 4, npimage 1
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#%% # With 10 procs, should be: np_spkpt 2, npimage 5
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#%% topics = parallelism, TransPath
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#%%<END TEST_INFO>
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