Merge pull request #3594 from akohlmey/abc-fire-alternative
Alternative implementation of ABC-FIRE
This commit is contained in:
Axel Kohlmeyer
@ -50,6 +50,16 @@ for some optimizations leading to better performance. The pair style
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period the C++ version of MEAM was called USER-MEAMC so it could
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coexist with the Fortran version.
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Minimize style fire/old
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-----------------------
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.. deprecated:: TBD
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Minimize style *fire/old* has been removed. Its functionality can be
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reproduced with *fire* with specific options. Please see the
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:doc:`min_modify command <min_modify>` documentation for details.
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REAX package
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------------
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@ -14,7 +14,7 @@ Syntax
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.. parsed-literal::
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keyword = *dmax* or *line* or *norm* or *alpha_damp* or *discrete_factor* or *integrator* or *tmax*
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keyword = *dmax* or *line* or *norm* or *alpha_damp* or *discrete_factor* or *integrator* or *abcfire* or *tmax*
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*dmax* value = max
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max = maximum distance for line search to move (distance units)
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*line* value = *backtrack* or *quadratic* or *forcezero* or *spin_cubic* or *spin_none*
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@ -29,6 +29,9 @@ Syntax
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factor = discretization factor for adaptive spin timestep (adim)
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*integrator* value = *eulerimplicit* or *verlet* or *leapfrog* or *eulerexplicit*
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time integration scheme for fire minimization
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*abcfire* value = yes or no (default no)
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yes = use ABC-FIRE variant of fire minimization style
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no = use default FIRE variant of fire minimization style
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*tmax* value = factor
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factor = maximum adaptive timestep for fire minimization (adim)
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@ -149,6 +152,14 @@ reached your minimization criteria. This could happen when the system
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comes to be stuck in a local basin of the phase space. *vdfmax* is the
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maximum number of consecutive iterations with P(t) < 0.
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.. versionadded:: TBD
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The *abcfire* keyword allows to activate the ABC-FIRE variant of the
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*fire* minimization algorithm. ABC-FIRE introduces an additional factor
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that modifies the bias and scaling of the velocities of the atoms during
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the mixing step :ref:`(Echeverri Restrepo) <EcheverriRestrepo>`. This
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can lead to faster convergence of the minimizer.
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The :doc:`min_style <min_style>` *fire* is an optimized implementation of
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:doc:`min_style <min_style>` *fire/old*. It can however behave similarly
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to the *fire/old* style by using the following set of parameters:
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@ -184,3 +195,7 @@ For the *fire* style, the option defaults are integrator =
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eulerimplicit, tmax = 10.0, tmin = 0.02, delaystep = 20, dtgrow = 1.1,
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dtshrink = 0.5, alpha0 = 0.25, alphashrink = 0.99, vdfmax = 2000,
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halfstepback = yes and initialdelay = yes.
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.. _EcheverriRestrepo:
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**(EcheverriRestrepo)** Echeverri Restrepo, Andric, Comput Mater Sci, 218, 111978 (2023).
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@ -15,9 +15,6 @@ min_style quickmin command
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min_style fire command
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======================
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min_style fire/old command
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==========================
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:doc:`min_style spin <min_spin>` command
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========================================
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@ -34,7 +31,7 @@ Syntax
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min_style style
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* style = *cg* or *hftn* or *sd* or *quickmin* or *fire* or *fire/old* or *spin* or *spin/cg* or *spin/lbfgs*
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* style = *cg* or *hftn* or *sd* or *quickmin* or *fire* or *spin* or *spin/cg* or *spin/lbfgs*
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.. parsed-literal::
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@ -91,23 +88,12 @@ by this style, at the beginning of a minimization.
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Style *fire* is a damped dynamics method described in :ref:`(Bitzek)
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<Bitzek>`, which is similar to *quickmin* but adds a variable timestep
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and alters the projection operation to maintain components of the
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velocity non-parallel to the current force vector. The velocity of
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each atom is initialized to 0.0 by this style, at the beginning of a
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minimization. This style correspond to an optimized version described
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velocity non-parallel to the current force vector. The velocity of each
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atom is initialized to 0.0 by this style, at the beginning of a
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minimization. This style correspond to an optimized version described
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in :ref:`(Guenole) <Guenole>` that include different time integration
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schemes and defaults parameters. The default parameters can be
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modified with the command :doc:`min_modify <min_modify>`.
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Style *fire/old* is the original implementation of *fire* in Lammps,
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conserved for backward compatibility. The main differences regarding
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the current version *fire* are: time integration by Explicit Euler
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only, different sequence in maintaining velocity components non-parallel
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to the current force vector and hard-coded minimization parameters.
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A complete description of the differences between *fire/old* and *fire*
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can be found in :ref:`(Guenole) <Guenole>` (where the current *fire*
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in LAMMPS is called *fire2.0*). By using an appropriate set of
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parameters, *fire* can behave similar to *fire/old*, as described
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in the :doc:`min_modify <min_modify>` command.
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schemes and default parameters. The default parameters can be modified
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with the command :doc:`min_modify <min_modify>`.
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Style *spin* is a damped spin dynamics with an adaptive timestep.
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@ -121,13 +107,12 @@ to minimize spin configurations.
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See the :doc:`min/spin <min_spin>` page for more information about
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the *spin*, *spin/cg* and *spin/lbfgs* styles.
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Either the *quickmin*, *fire* and *fire/old* styles are useful in the
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context of nudged elastic band (NEB) calculations via the :doc:`neb
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<neb>` command.
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Either the *quickmin* or the *fire* styles are useful in the context of
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nudged elastic band (NEB) calculations via the :doc:`neb <neb>` command.
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Either the *spin*, *spin/cg* and *spin/lbfgs* styles are useful in
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the context of magnetic geodesic nudged elastic band (GNEB)
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calculations via the :doc:`neb/spin <neb_spin>` command.
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Either the *spin*, *spin/cg*, or *spin/lbfgs* styles are useful in the
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context of magnetic geodesic nudged elastic band (GNEB) calculations via
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the :doc:`neb/spin <neb_spin>` command.
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.. note::
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@ -140,7 +125,7 @@ calculations via the :doc:`neb/spin <neb_spin>` command.
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.. note::
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The *quickmin*, *fire*, *fire/old*, *hftn*, and *cg/kk* styles do not yet
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The *quickmin*, *fire*, *hftn*, and *cg/kk* styles do not yet
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support the use of the :doc:`fix box/relax <fix_box_relax>` command
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or minimizations involving the electron radius in :doc:`eFF
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<pair_eff>` models.
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@ -97,6 +97,7 @@ amu
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Amzallag
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analytical
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Anders
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Andric
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Andrienko
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Andzelm
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Ang
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@ -873,6 +874,7 @@ ebook
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ebt
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ec
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Ec
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Echeverri
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eco
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ecoul
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ecp
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@ -3042,6 +3044,7 @@ resquared
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REsquared
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restartfile
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restartinfo
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Restrepo
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rethrowing
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Revenga
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rewrap
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@ -4025,6 +4028,7 @@ Zi
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ziegenhain
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Ziegenhain
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zincblende
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zj
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Zj
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zlim
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zlo
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106
examples/fire/FeTiC.meam
Normal file
106
examples/fire/FeTiC.meam
Normal file
@ -0,0 +1,106 @@
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rc = 4.8
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delr = 0.1
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augt1 = 0
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erose_form = 2
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ialloy = 2
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zbl(1,1) = 0
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nn2(1,1) = 1
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attrac(1,1) = 0.05
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repuls(1,1) = 0.05
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Cmin(1,1,1) = 0.36
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Cmax(1,1,1) = 2.8
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Ec(1,1) = 4.29
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re(1,1) = 2.48
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zbl(2,2) = 0
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nn2(2,2) = 1
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attrac(2,2) = 0
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repuls(2,2) = 0
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Cmin(2,2,2) = 1
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Cmax(2,2,2) = 1.44
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Ec(2,2) = 4.87
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re(2,2) = 2.92
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zbl(3,3) = 0
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nn2(3,3) = 1
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attrac(3,3) = 0
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repuls(3,3) = 0
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Cmin(3,3,3) = 1.41
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Cmax(3,3,3) = 2.8
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Ec(3,3) = 7.37
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re(3,3) = 1.54
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rho0(1) = 1
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rho0(2) = 1
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rho0(3) = 6
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zbl(1,2) = 0
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nn2(1,2) = 1
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Ec(1,2) = 4.8
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re(1,2) = 2.58
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alpha(1,2) = 5.40829351455589
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attrac(1,2) = 0.025
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repuls(1,2) = 0.025
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Cmin(1,1,2) = 1.21
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Cmin(2,2,1) = 0.78
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Cmin(1,2,1) = 0.64
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Cmin(1,2,2) = 0.64
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Cmin(2,1,1) = 0.64
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Cmin(2,1,2) = 0.64
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Cmax(1,1,2) = 2.8
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Cmax(2,2,1) = 2.8
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Cmax(1,2,1) = 2.8
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Cmax(1,2,2) = 2.8
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Cmax(2,1,1) = 2.8
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Cmax(2,1,2) = 2.8
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lattce(1,2) = 'b2'
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zbl(1,3) = 0
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nn2(1,3) = 1
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Ec(1,3) = 4.11
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re(1,3) = 2.364
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alpha(1,3) = 5.80973101300077
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attrac(1,3) = 0.0375
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repuls(1,3) = 0.0375
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Cmin(1,1,3) = 0.36
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Cmin(3,3,1) = 0.16
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Cmin(1,3,1) = 0.16
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Cmin(1,3,3) = 0.16
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Cmin(3,1,1) = 0.16
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Cmin(3,1,3) = 0.16
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Cmax(1,1,3) = 2.8
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Cmax(3,3,1) = 1.44
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Cmax(1,3,1) = 2.8
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Cmax(1,3,3) = 2.8
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Cmax(3,1,1) = 2.8
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Cmax(3,1,3) = 2.8
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lattce(1,3) = 'l12'
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zbl(2,3) = 0
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nn2(2,3) = 1
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Ec(2,3) = 6.9
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re(2,3) = 2.21
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alpha(2,3) = 4.61077143078645
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attrac(2,3) = 0
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repuls(2,3) = 0
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Cmin(2,2,3) = 0.64
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Cmin(3,3,2) = 0.64
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Cmin(2,3,2) = 1.1962171043519
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Cmin(2,3,3) = 1.1962171043519
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Cmin(3,2,2) = 1.1962171043519
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Cmin(3,2,3) = 1.1962171043519
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Cmax(2,2,3) = 1.44
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Cmax(3,3,2) = 2.8
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Cmax(2,3,2) = 2.8
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Cmax(2,3,3) = 2.8
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Cmax(3,2,2) = 2.8
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Cmax(3,2,3) = 2.8
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lattce(2,3) = 'b1'
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Cmax(1,2,3) = 2.06
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Cmax(1,3,2) = 2.80
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Cmax(2,3,1) = 2.80
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Cmin(1,2,3) = 0.49
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Cmin(1,3,2) = 0.56
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Cmin(2,3,1) = 0.56
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13
examples/fire/FeTiClibrary.meam
Normal file
13
examples/fire/FeTiClibrary.meam
Normal file
@ -0,0 +1,13 @@
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# meam data UNITS: metal
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# elt lat z ielement atwt
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# alpha b0 b1 b2 b3 alat esub asub
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# t0 t1 t2 t3 rozero ibar
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'Fe' 'bcc' 8 1 55.847
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5.1571615396 4.15 1.00 1.00 1.00 2.8636573352 4.29 0.56
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1 2.60 1.80 -7.20 1.00 3
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'Ti' 'hcp' 12 1 47.880
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4.7194566335 2.70 1.00 3.00 1.00 2.9200000000 4.87 0.66
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1 6.80 -2.00 -12.00 1.00 3
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'C' 'dia' 4 1 12.011
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4.3651999166 4.25 2.80 2.00 5.00 3.5564776582 7.37 1.18
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1 3.20 1.44 -4.48 6.00 3
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2027
examples/fire/data.fe
Normal file
2027
examples/fire/data.fe
Normal file
File diff suppressed because it is too large
Load Diff
46
examples/fire/in.abcfire
Normal file
46
examples/fire/in.abcfire
Normal file
@ -0,0 +1,46 @@
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# 2d Lennard-Jones melt and subsequent energy minimization
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units lj
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dimension 2
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atom_style atomic
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lattice sq2 0.8442
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region box block 0 20 0 20 -0.1 0.1
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create_box 1 box
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create_atoms 1 box
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mass 1 1.0
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velocity all create 5.0 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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pair_modify shift yes
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
|
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fix 1 all nve
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fix 2 all enforce2d
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|
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#dump 1 all atom 100 dump.min
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#dump 2 all image 50 image.*.jpg type type &
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# zoom 1.6 adiam 1.5
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#dump_modify 2 pad 4
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|
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#dump 3 all movie 50 movie.mpg type type &
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# zoom 1.6 adiam 1.5
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#dump_modify 3 pad 4
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thermo 100
|
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|
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run 1000
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|
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neigh_modify delay 0 every 1 check yes
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|
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#dump_modify 1 every 25
|
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|
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thermo 50
|
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min_style fire
|
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min_modify abcfire yes
|
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minimize 0.0 1.0e-6 10000 10000
|
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46
examples/fire/in.abcfire_mod
Normal file
46
examples/fire/in.abcfire_mod
Normal file
@ -0,0 +1,46 @@
|
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# 2d Lennard-Jones melt and subsequent energy minimization
|
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|
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units lj
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dimension 2
|
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atom_style atomic
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|
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lattice sq2 0.8442
|
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region box block 0 20 0 20 -0.1 0.1
|
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create_box 1 box
|
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create_atoms 1 box
|
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mass 1 1.0
|
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|
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velocity all create 5.0 87287 loop geom
|
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|
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pair_style lj/cut 2.5
|
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pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
#dump 1 all atom 100 dump.min
|
||||
|
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#dump 2 all image 50 image.*.jpg type type &
|
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# zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 4
|
||||
|
||||
#dump 3 all movie 50 movie.mpg type type &
|
||||
# zoom 1.6 adiam 1.5
|
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#dump_modify 3 pad 4
|
||||
|
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thermo 100
|
||||
|
||||
run 1000
|
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|
||||
neigh_modify delay 0 every 1 check yes
|
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|
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#dump_modify 1 every 25
|
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|
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thermo 50
|
||||
min_style fire
|
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min_modify alpha0 0.10 integrator verlet abcfire yes
|
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minimize 0.0 1.0e-6 10000 10000
|
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@ -1,45 +1,45 @@
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
mass 1 1.0
|
||||
lattice sq2 0.8442
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
#dump 1 all atom 100 dump.min
|
||||
#dump 1 all atom 100 dump.min
|
||||
|
||||
#dump 2 all image 50 image.*.jpg type type &
|
||||
# zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 4
|
||||
#dump 2 all image 50 image.*.jpg type type &
|
||||
# zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 4
|
||||
|
||||
#dump 3 all movie 50 movie.mpg type type &
|
||||
# zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 4
|
||||
#dump 3 all movie 50 movie.mpg type type &
|
||||
# zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 4
|
||||
|
||||
thermo 100
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
run 1000
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
#dump_modify 1 every 25
|
||||
#dump_modify 1 every 25
|
||||
|
||||
thermo 50
|
||||
min_style cg
|
||||
minimize 0.0 1.0e-6 10000 10000
|
||||
thermo 50
|
||||
min_style cg
|
||||
minimize 0.0 1.0e-6 10000 10000
|
||||
|
||||
@ -1,45 +1,45 @@
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
mass 1 1.0
|
||||
lattice sq2 0.8442
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
#dump 1 all atom 100 dump.min
|
||||
#dump 1 all atom 100 dump.min
|
||||
|
||||
#dump 2 all image 50 image.*.jpg type type &
|
||||
# zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 4
|
||||
#dump 2 all image 50 image.*.jpg type type &
|
||||
# zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 4
|
||||
|
||||
#dump 3 all movie 50 movie.mpg type type &
|
||||
# zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 4
|
||||
#dump 3 all movie 50 movie.mpg type type &
|
||||
# zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 4
|
||||
|
||||
thermo 100
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
run 1000
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
#dump_modify 1 every 25
|
||||
#dump_modify 1 every 25
|
||||
|
||||
thermo 50
|
||||
min_style fire
|
||||
minimize 0.0 1.0e-6 10000 10000
|
||||
thermo 50
|
||||
min_style fire
|
||||
minimize 0.0 1.0e-6 10000 10000
|
||||
|
||||
@ -1,46 +1,46 @@
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
mass 1 1.0
|
||||
lattice sq2 0.8442
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
#dump 1 all atom 100 dump.min
|
||||
#dump 1 all atom 100 dump.min
|
||||
|
||||
#dump 2 all image 50 image.*.jpg type type &
|
||||
# zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 4
|
||||
#dump 2 all image 50 image.*.jpg type type &
|
||||
# zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 4
|
||||
|
||||
#dump 3 all movie 50 movie.mpg type type &
|
||||
# zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 4
|
||||
#dump 3 all movie 50 movie.mpg type type &
|
||||
# zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 4
|
||||
|
||||
thermo 100
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
run 1000
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
#dump_modify 1 every 25
|
||||
#dump_modify 1 every 25
|
||||
|
||||
thermo 50
|
||||
min_style fire
|
||||
min_modify alpha0 0.10 integrator verlet
|
||||
minimize 0.0 1.0e-6 10000 10000
|
||||
thermo 50
|
||||
min_style fire
|
||||
min_modify alpha0 0.10 integrator verlet
|
||||
minimize 0.0 1.0e-6 10000 10000
|
||||
|
||||
@ -1,48 +0,0 @@
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
#dump 1 all atom 100 dump.min
|
||||
|
||||
#dump 2 all image 50 image.*.jpg type type &
|
||||
# zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 4
|
||||
|
||||
#dump 3 all movie 50 movie.mpg type type &
|
||||
# zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 4
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
#dump_modify 1 every 25
|
||||
|
||||
thermo 50
|
||||
min_style fire
|
||||
min_modify integrator eulerexplicit tmax 10.0 tmin 0.0 delaystep 5 &
|
||||
dtgrow 1.1 dtshrink 0.5 alpha0 0.1 alphashrink 0.99 &
|
||||
vdfmax 100000 halfstepback no initialdelay no
|
||||
minimize 0.0 1.0e-6 10000 10000
|
||||
@ -1,45 +0,0 @@
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
#dump 1 all atom 100 dump.min
|
||||
|
||||
#dump 2 all image 50 image.*.jpg type type &
|
||||
# zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 4
|
||||
|
||||
#dump 3 all movie 50 movie.mpg type type &
|
||||
# zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 4
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
#dump_modify 1 every 25
|
||||
|
||||
thermo 50
|
||||
min_style fire/old
|
||||
minimize 0.0 1.0e-6 10000 10000
|
||||
21
examples/fire/in.meam.abcfire
Normal file
21
examples/fire/in.meam.abcfire
Normal file
@ -0,0 +1,21 @@
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
boundary p p p
|
||||
|
||||
read_data data.fe
|
||||
|
||||
pair_style meam
|
||||
pair_coeff * * FeTiClibrary.meam Fe Ti C FeTiC.meam C Fe
|
||||
|
||||
thermo 10
|
||||
|
||||
thermo_style custom step pe etotal fmax fnorm temp press
|
||||
thermo_modify format 4*6 %14.10f
|
||||
|
||||
#dump equilibration all custom 1 dump.equilibration id type xu yu zu #v_Adam_m
|
||||
|
||||
min_style fire
|
||||
min_modify abcfire yes
|
||||
minimize 0 1e-8 2000 2000
|
||||
|
||||
20
examples/fire/in.meam.fire
Normal file
20
examples/fire/in.meam.fire
Normal file
@ -0,0 +1,20 @@
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
boundary p p p
|
||||
|
||||
read_data data.fe
|
||||
|
||||
pair_style meam
|
||||
pair_coeff * * FeTiClibrary.meam Fe Ti C FeTiC.meam C Fe
|
||||
|
||||
thermo 10
|
||||
|
||||
thermo_style custom step pe etotal fmax fnorm temp press
|
||||
thermo_modify format 4*6 %14.10f
|
||||
|
||||
#dump equilibration all custom 1 dump.equilibration id type xu yu zu #v_Adam_m
|
||||
|
||||
min_style fire
|
||||
minimize 0 1e-8 2000 2000
|
||||
|
||||
@ -5,7 +5,7 @@ units metal
|
||||
atom_style atomic
|
||||
atom_modify map array
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
# coordination number cutoff
|
||||
|
||||
@ -53,7 +53,7 @@ pair_coeff * * Si.sw Si
|
||||
|
||||
# set up neb run
|
||||
|
||||
variable u uloop 20
|
||||
variable u uloop 20
|
||||
|
||||
# only output atoms near vacancy
|
||||
|
||||
@ -62,17 +62,18 @@ variable u uloop 20
|
||||
# initial minimization to relax vacancy
|
||||
|
||||
displace_atoms all random 0.1 0.1 0.1 123456
|
||||
minimize 1.0e-6 1.0e-4 1000 10000
|
||||
minimize 1.0e-6 1.0e-4 1000 10000
|
||||
|
||||
reset_timestep 0
|
||||
reset_timestep 0
|
||||
|
||||
fix 1 all neb 1.0
|
||||
fix 1 all neb 1.0
|
||||
|
||||
thermo 100
|
||||
thermo 100
|
||||
|
||||
# run NEB for 2000 steps or to force tolerance
|
||||
|
||||
timestep 0.01
|
||||
min_style fire/old
|
||||
min_style fire
|
||||
min_modify abcfire yes
|
||||
|
||||
neb 0.0 0.01 100 100 10 final final.sivac
|
||||
neb 0.0 0.01 100 100 10 final final.sivac
|
||||
@ -5,7 +5,7 @@ units metal
|
||||
atom_style atomic
|
||||
atom_modify map array
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
# coordination number cutoff
|
||||
|
||||
@ -53,7 +53,7 @@ pair_coeff * * Si.sw Si
|
||||
|
||||
# set up neb run
|
||||
|
||||
variable u uloop 20
|
||||
variable u uloop 20
|
||||
|
||||
# only output atoms near vacancy
|
||||
|
||||
@ -62,19 +62,17 @@ variable u uloop 20
|
||||
# initial minimization to relax vacancy
|
||||
|
||||
displace_atoms all random 0.1 0.1 0.1 123456
|
||||
minimize 1.0e-6 1.0e-4 1000 10000
|
||||
minimize 1.0e-6 1.0e-4 1000 10000
|
||||
|
||||
reset_timestep 0
|
||||
reset_timestep 0
|
||||
|
||||
fix 1 all neb 1.0
|
||||
fix 1 all neb 1.0
|
||||
|
||||
thermo 100
|
||||
thermo 100
|
||||
|
||||
# run NEB for 2000 steps or to force tolerance
|
||||
|
||||
timestep 0.01
|
||||
min_style fire
|
||||
min_modify integrator eulerexplicit tmax 10.0 tmin 0.0 delaystep 5 &
|
||||
dtgrow 1.1 dtshrink 0.5 alpha0 0.1 alphashrink 0.99 &
|
||||
vdfmax 100000 halfstepback no initialdelay no
|
||||
neb 0.0 0.01 100 100 10 final final.sivac
|
||||
min_style fire
|
||||
min_modify integrator verlet abcfire yes
|
||||
neb 0.0 0.01 100 100 10 final final.sivac
|
||||
@ -5,7 +5,7 @@ units metal
|
||||
atom_style atomic
|
||||
atom_modify map array
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
# coordination number cutoff
|
||||
|
||||
@ -53,7 +53,7 @@ pair_coeff * * Si.sw Si
|
||||
|
||||
# set up neb run
|
||||
|
||||
variable u uloop 20
|
||||
variable u uloop 20
|
||||
|
||||
# only output atoms near vacancy
|
||||
|
||||
@ -62,17 +62,17 @@ variable u uloop 20
|
||||
# initial minimization to relax vacancy
|
||||
|
||||
displace_atoms all random 0.1 0.1 0.1 123456
|
||||
minimize 1.0e-6 1.0e-4 1000 10000
|
||||
minimize 1.0e-6 1.0e-4 1000 10000
|
||||
|
||||
reset_timestep 0
|
||||
reset_timestep 0
|
||||
|
||||
fix 1 all neb 1.0
|
||||
fix 1 all neb 1.0
|
||||
|
||||
thermo 100
|
||||
thermo 100
|
||||
|
||||
# run NEB for 2000 steps or to force tolerance
|
||||
|
||||
timestep 0.01
|
||||
min_style fire
|
||||
min_style fire
|
||||
|
||||
neb 0.0 0.01 100 100 10 final final.sivac
|
||||
neb 0.0 0.01 100 100 10 final final.sivac
|
||||
|
||||
@ -5,7 +5,7 @@ units metal
|
||||
atom_style atomic
|
||||
atom_modify map array
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
# coordination number cutoff
|
||||
|
||||
@ -53,7 +53,7 @@ pair_coeff * * Si.sw Si
|
||||
|
||||
# set up neb run
|
||||
|
||||
variable u uloop 20
|
||||
variable u uloop 20
|
||||
|
||||
# only output atoms near vacancy
|
||||
|
||||
@ -62,17 +62,17 @@ variable u uloop 20
|
||||
# initial minimization to relax vacancy
|
||||
|
||||
displace_atoms all random 0.1 0.1 0.1 123456
|
||||
minimize 1.0e-6 1.0e-4 1000 10000
|
||||
minimize 1.0e-6 1.0e-4 1000 10000
|
||||
|
||||
reset_timestep 0
|
||||
reset_timestep 0
|
||||
|
||||
fix 1 all neb 1.0
|
||||
fix 1 all neb 1.0
|
||||
|
||||
thermo 100
|
||||
thermo 100
|
||||
|
||||
# run NEB for 2000 steps or to force tolerance
|
||||
|
||||
timestep 0.01
|
||||
min_style fire
|
||||
min_modify integrator verlet
|
||||
neb 0.0 0.01 100 100 10 final final.sivac
|
||||
min_style fire
|
||||
min_modify integrator verlet
|
||||
neb 0.0 0.01 100 100 10 final final.sivac
|
||||
|
||||
@ -5,7 +5,7 @@ units metal
|
||||
atom_style atomic
|
||||
atom_modify map array
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
# coordination number cutoff
|
||||
|
||||
@ -53,7 +53,7 @@ pair_coeff * * Si.sw Si
|
||||
|
||||
# set up neb run
|
||||
|
||||
variable u uloop 20
|
||||
variable u uloop 20
|
||||
|
||||
# only output atoms near vacancy
|
||||
|
||||
@ -62,17 +62,17 @@ variable u uloop 20
|
||||
# initial minimization to relax vacancy
|
||||
|
||||
displace_atoms all random 0.1 0.1 0.1 123456
|
||||
minimize 1.0e-6 1.0e-4 1000 10000
|
||||
minimize 1.0e-6 1.0e-4 1000 10000
|
||||
|
||||
reset_timestep 0
|
||||
reset_timestep 0
|
||||
|
||||
fix 1 all neb 1.0
|
||||
fix 1 all neb 1.0
|
||||
|
||||
thermo 100
|
||||
thermo 100
|
||||
|
||||
# run NEB for 2000 steps or to force tolerance
|
||||
|
||||
timestep 0.01
|
||||
min_style quickmin
|
||||
min_style quickmin
|
||||
|
||||
neb 0.0 0.01 100 100 10 final final.sivac
|
||||
neb 0.0 0.01 100 100 10 final final.sivac
|
||||
|
||||
@ -1,155 +0,0 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
create_atoms CPU = 0.000325 secs
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
#dump 1 all atom 100 dump.min
|
||||
|
||||
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 4
|
||||
|
||||
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 4
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 22 22 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.461717 0 2.532033 5.0190509
|
||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||
500 3.3136052 -0.77935263 0 2.5301106 15.833296
|
||||
600 3.3888915 -0.85213743 0 2.532518 15.162759
|
||||
700 3.2123675 -0.67642318 0 2.5319289 16.310565
|
||||
800 3.3016275 -0.76569171 0 2.5318087 15.639335
|
||||
900 3.4639203 -0.92788002 0 2.5317104 14.765912
|
||||
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
|
||||
Loop time of 0.149596 on 1 procs for 1000 steps with 800 atoms
|
||||
|
||||
Performance: 2887777.748 tau/day, 6684.671 timesteps/s
|
||||
98.6% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.092428 | 0.092428 | 0.092428 | 0.0 | 61.79
|
||||
Neigh | 0.040435 | 0.040435 | 0.040435 | 0.0 | 27.03
|
||||
Comm | 0.003456 | 0.003456 | 0.003456 | 0.0 | 2.31
|
||||
Output | 0.000191 | 0.000191 | 0.000191 | 0.0 | 0.13
|
||||
Modify | 0.009599 | 0.009599 | 0.009599 | 0.0 | 6.42
|
||||
Other | | 0.003487 | | | 2.33
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 317 ave 317 max 317 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7743 ave 7743 max 7743 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7743
|
||||
Ave neighs/atom = 9.67875
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
#dump_modify 1 every 25
|
||||
|
||||
thermo 50
|
||||
min_style cg
|
||||
minimize 0.0 1.0e-6 10000 10000
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.183 | 4.183 | 4.183 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
|
||||
1050 3.3256788 -2.8361415 0 0.48538014 1.6090001
|
||||
1100 3.3256788 -2.8661626 0 0.45535906 1.6175322
|
||||
1150 3.3256788 -2.8783275 0 0.44319421 1.6293715
|
||||
1200 3.3256788 -2.8838202 0 0.43770144 1.6393211
|
||||
1250 3.3256788 -2.8956657 0 0.42585599 1.604841
|
||||
1300 3.3256788 -2.9039122 0 0.41760945 1.6594733
|
||||
1350 3.3256788 -2.9100776 0 0.4114441 1.7004165
|
||||
1400 3.3256788 -2.9131297 0 0.40839199 1.7078217
|
||||
1450 3.3256788 -2.9167506 0 0.40477104 1.7780477
|
||||
1500 3.3256788 -2.916974 0 0.4045477 1.7981449
|
||||
1550 3.3256788 -2.9169794 0 0.40454227 1.8023577
|
||||
1600 3.3256788 -2.9169795 0 0.40454213 1.8030228
|
||||
1650 3.3256788 -2.9169795 0 0.40454213 1.8030432
|
||||
1700 3.3256788 -2.9169795 0 0.40454213 1.8030396
|
||||
1750 3.3256788 -2.9169795 0 0.40454213 1.8030394
|
||||
1800 3.3256788 -2.9169795 0 0.40454213 1.8030395
|
||||
1803 3.3256788 -2.9169795 0 0.40454213 1.8030395
|
||||
Loop time of 0.293121 on 1 procs for 803 steps with 800 atoms
|
||||
|
||||
98.8% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = force tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.790781812776 -2.91697954354 -2.91697954354
|
||||
Force two-norm initial, final = 1905.47 9.82516e-07
|
||||
Force max component initial, final = 343.392 3.01878e-07
|
||||
Final line search alpha, max atom move = 1 3.01878e-07
|
||||
Iterations, force evaluations = 803 1596
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.24243 | 0.24243 | 0.24243 | 0.0 | 82.71
|
||||
Neigh | 0.016566 | 0.016566 | 0.016566 | 0.0 | 5.65
|
||||
Comm | 0.00342 | 0.00342 | 0.00342 | 0.0 | 1.17
|
||||
Output | 0.000318 | 0.000318 | 0.000318 | 0.0 | 0.11
|
||||
Modify | 0.005032 | 0.005032 | 0.005032 | 0.0 | 1.72
|
||||
Other | | 0.02536 | | | 8.65
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 329 ave 329 max 329 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 6957 ave 6957 max 6957 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 6957
|
||||
Ave neighs/atom = 8.69625
|
||||
Neighbor list builds = 85
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
@ -1,172 +0,0 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
create_atoms CPU = 0.00032 secs
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
#dump 1 all atom 100 dump.min
|
||||
|
||||
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 4
|
||||
|
||||
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 4
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 22 22 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.461717 0 2.532033 5.0190509
|
||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||
500 3.3136052 -0.77935263 0 2.5301106 15.833296
|
||||
600 3.3888915 -0.85213743 0 2.532518 15.162759
|
||||
700 3.2123675 -0.67642318 0 2.5319289 16.310565
|
||||
800 3.3016275 -0.76569171 0 2.5318087 15.639335
|
||||
900 3.4639203 -0.92788002 0 2.5317104 14.765912
|
||||
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
|
||||
Loop time of 0.148541 on 1 procs for 1000 steps with 800 atoms
|
||||
|
||||
Performance: 2908287.947 tau/day, 6732.148 timesteps/s
|
||||
99.2% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.090497 | 0.090497 | 0.090497 | 0.0 | 60.92
|
||||
Neigh | 0.041085 | 0.041085 | 0.041085 | 0.0 | 27.66
|
||||
Comm | 0.003431 | 0.003431 | 0.003431 | 0.0 | 2.31
|
||||
Output | 0.000188 | 0.000188 | 0.000188 | 0.0 | 0.13
|
||||
Modify | 0.009931 | 0.009931 | 0.009931 | 0.0 | 6.69
|
||||
Other | | 0.003409 | | | 2.29
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 317 ave 317 max 317 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7743 ave 7743 max 7743 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7743
|
||||
Ave neighs/atom = 9.67875
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
#dump_modify 1 every 25
|
||||
|
||||
thermo 50
|
||||
min_style fire
|
||||
minimize 0.0 1.0e-6 10000 10000
|
||||
Parameters for fire:
|
||||
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback relaxbox relaxbox_mod relaxbox_rate ptol
|
||||
0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 0 -0.79078181 0 -0.79078181 12.79527
|
||||
1050 0.026844171 -2.7795211 0 -2.7527105 -0.87603277
|
||||
1100 0.0034822073 -2.8529023 0 -2.8494245 -1.2124257
|
||||
1150 0.00086547466 -2.868953 0 -2.8680886 -1.2359795
|
||||
1200 0.00097619081 -2.8772187 0 -2.8762437 -1.286455
|
||||
1250 0.0010932112 -2.8815244 0 -2.8804326 -1.3030012
|
||||
1300 0.00011570361 -2.8827401 0 -2.8826246 -1.3040874
|
||||
1350 0.00013328904 -2.8829838 0 -2.8828506 -1.2996017
|
||||
1400 0.00018991693 -2.8844011 0 -2.8842114 -1.2697602
|
||||
1450 0.0017139171 -2.8880702 0 -2.8863584 -1.2367621
|
||||
1500 0.00015838581 -2.891362 0 -2.8912038 -1.1688764
|
||||
1550 3.671122e-05 -2.8920253 0 -2.8919886 -1.1669644
|
||||
1600 8.5025973e-05 -2.8924697 0 -2.8923848 -1.1565595
|
||||
1650 0.00031059668 -2.8932768 0 -2.8929666 -1.1412709
|
||||
1700 8.5903751e-05 -2.8936767 0 -2.8935909 -1.1287456
|
||||
1750 5.1139269e-08 -2.8937466 0 -2.8937466 -1.1280269
|
||||
1800 1.1671203e-07 -2.893751 0 -2.8937509 -1.1269919
|
||||
1850 1.6442171e-07 -2.8937533 0 -2.8937532 -1.1269835
|
||||
1900 2.7880101e-06 -2.8937574 0 -2.8937546 -1.128914
|
||||
1950 9.7931277e-05 -2.8948559 0 -2.894758 -1.1298435
|
||||
2000 8.8954569e-06 -2.8948879 0 -2.894879 -1.1291332
|
||||
2050 1.3956548e-06 -2.8949028 0 -2.8949014 -1.1286287
|
||||
2100 4.250297e-07 -2.8949058 0 -2.8949054 -1.1286873
|
||||
2150 7.8744547e-08 -2.8949064 0 -2.8949063 -1.128789
|
||||
2200 6.1147167e-10 -2.8949064 0 -2.8949064 -1.1288611
|
||||
2250 3.0004658e-10 -2.8949064 0 -2.8949064 -1.1288707
|
||||
2300 1.2118076e-10 -2.8949064 0 -2.8949064 -1.1288784
|
||||
2350 9.1550426e-12 -2.8949064 0 -2.8949064 -1.128882
|
||||
2400 2.7467472e-14 -2.8949064 0 -2.8949064 -1.1288819
|
||||
2450 1.8628857e-14 -2.8949064 0 -2.8949064 -1.1288818
|
||||
2500 6.6730826e-15 -2.8949064 0 -2.8949064 -1.1288818
|
||||
2532 1.4818811e-15 -2.8949064 0 -2.8949064 -1.1288817
|
||||
Loop time of 0.281178 on 1 procs for 1532 steps with 800 atoms
|
||||
|
||||
98.4% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = force tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.790781812776 -2.89490640353 -2.89490640353
|
||||
Force two-norm initial, final = 1905.47 9.86158e-07
|
||||
Force max component initial, final = 343.392 6.07974e-07
|
||||
Final line search alpha, max atom move = 0 0
|
||||
Iterations, force evaluations = 1532 1532
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.23639 | 0.23639 | 0.23639 | 0.0 | 84.07
|
||||
Neigh | 0.011136 | 0.011136 | 0.011136 | 0.0 | 3.96
|
||||
Comm | 0.003118 | 0.003118 | 0.003118 | 0.0 | 1.11
|
||||
Output | 0.000591 | 0.000591 | 0.000591 | 0.0 | 0.21
|
||||
Modify | 0.004883 | 0.004883 | 0.004883 | 0.0 | 1.74
|
||||
Other | | 0.02506 | | | 8.91
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 327 ave 327 max 327 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7012 ave 7012 max 7012 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7012
|
||||
Ave neighs/atom = 8.765
|
||||
Neighbor list builds = 55
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
@ -1,161 +0,0 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
create_atoms CPU = 0.000379 secs
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
#dump 1 all atom 100 dump.min
|
||||
|
||||
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 4
|
||||
|
||||
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 4
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 22 22 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.461717 0 2.532033 5.0190509
|
||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||
500 3.3136052 -0.77935263 0 2.5301106 15.833296
|
||||
600 3.3888915 -0.85213743 0 2.532518 15.162759
|
||||
700 3.2123675 -0.67642318 0 2.5319289 16.310565
|
||||
800 3.3016275 -0.76569171 0 2.5318087 15.639335
|
||||
900 3.4639203 -0.92788002 0 2.5317104 14.765912
|
||||
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
|
||||
Loop time of 0.15409 on 1 procs for 1000 steps with 800 atoms
|
||||
|
||||
Performance: 2803556.363 tau/day, 6489.714 timesteps/s
|
||||
97.5% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.094416 | 0.094416 | 0.094416 | 0.0 | 61.27
|
||||
Neigh | 0.041223 | 0.041223 | 0.041223 | 0.0 | 26.75
|
||||
Comm | 0.003956 | 0.003956 | 0.003956 | 0.0 | 2.57
|
||||
Output | 0.000253 | 0.000253 | 0.000253 | 0.0 | 0.16
|
||||
Modify | 0.010146 | 0.010146 | 0.010146 | 0.0 | 6.58
|
||||
Other | | 0.004096 | | | 2.66
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 317 ave 317 max 317 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7743 ave 7743 max 7743 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7743
|
||||
Ave neighs/atom = 9.67875
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
#dump_modify 1 every 25
|
||||
|
||||
thermo 50
|
||||
min_style fire
|
||||
min_modify alpha0 0.10 integrator verlet
|
||||
minimize 0.0 1.0e-6 10000 10000
|
||||
Parameters for fire:
|
||||
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback relaxbox relaxbox_mod relaxbox_rate ptol
|
||||
0.1 20 1.1 0.5 0.1 0.99 10 0.02 verlet yes
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 0 -0.79078181 0 -0.79078181 12.79527
|
||||
1050 0.078268931 -2.7183168 0 -2.6401457 -0.41989487
|
||||
1100 0.004111801 -2.8430419 0 -2.8389353 -1.3043522
|
||||
1150 0.005000915 -2.8768555 0 -2.8718608 -1.2706615
|
||||
1200 0.00221302 -2.8879134 0 -2.8857032 -1.2778479
|
||||
1250 0.00043036592 -2.8939906 0 -2.8935608 -1.268974
|
||||
1300 0.0014677683 -2.8992098 0 -2.8977439 -1.2905094
|
||||
1350 0.00093281043 -2.9019313 0 -2.9009996 -1.2653586
|
||||
1400 0.0005425017 -2.9060403 0 -2.9054984 -1.2368252
|
||||
1450 6.0662419e-05 -2.9065294 0 -2.9064688 -1.2376477
|
||||
1500 3.8768552e-05 -2.9066587 0 -2.9066199 -1.2235528
|
||||
1550 4.8205498e-06 -2.9066767 0 -2.9066719 -1.2267388
|
||||
1600 3.7010898e-07 -2.9066803 0 -2.90668 -1.2280952
|
||||
1650 9.3344403e-09 -2.9066807 0 -2.9066806 -1.22862
|
||||
1700 3.595307e-09 -2.9066807 0 -2.9066807 -1.2285492
|
||||
1750 2.7152688e-11 -2.9066807 0 -2.9066807 -1.2285418
|
||||
1800 2.9643465e-12 -2.9066807 0 -2.9066807 -1.2285402
|
||||
1850 8.8599324e-15 -2.9066807 0 -2.9066807 -1.2285389
|
||||
1900 8.1537037e-15 -2.9066807 0 -2.9066807 -1.2285389
|
||||
1919 1.8744314e-15 -2.9066807 0 -2.9066807 -1.2285389
|
||||
Loop time of 0.172896 on 1 procs for 919 steps with 800 atoms
|
||||
|
||||
98.8% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = force tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.790781812776 -2.90668068533 -2.90668068533
|
||||
Force two-norm initial, final = 1905.47 9.38529e-07
|
||||
Force max component initial, final = 343.392 2.3828e-07
|
||||
Final line search alpha, max atom move = 0 0
|
||||
Iterations, force evaluations = 919 919
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.14136 | 0.14136 | 0.14136 | 0.0 | 81.76
|
||||
Neigh | 0.009759 | 0.009759 | 0.009759 | 0.0 | 5.64
|
||||
Comm | 0.001941 | 0.001941 | 0.001941 | 0.0 | 1.12
|
||||
Output | 0.000313 | 0.000313 | 0.000313 | 0.0 | 0.18
|
||||
Modify | 0.002814 | 0.002814 | 0.002814 | 0.0 | 1.63
|
||||
Other | | 0.01671 | | | 9.66
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 320 ave 320 max 320 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7003 ave 7003 max 7003 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7003
|
||||
Ave neighs/atom = 8.75375
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
@ -1,342 +0,0 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
create_atoms CPU = 0.000356 secs
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
#dump 1 all atom 100 dump.min
|
||||
|
||||
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 4
|
||||
|
||||
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 4
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 22 22 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.461717 0 2.532033 5.0190509
|
||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||
500 3.3136052 -0.77935263 0 2.5301106 15.833296
|
||||
600 3.3888915 -0.85213743 0 2.532518 15.162759
|
||||
700 3.2123675 -0.67642318 0 2.5319289 16.310565
|
||||
800 3.3016275 -0.76569171 0 2.5318087 15.639335
|
||||
900 3.4639203 -0.92788002 0 2.5317104 14.765912
|
||||
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
|
||||
Loop time of 0.149746 on 1 procs for 1000 steps with 800 atoms
|
||||
|
||||
Performance: 2884885.072 tau/day, 6677.975 timesteps/s
|
||||
98.3% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.091667 | 0.091667 | 0.091667 | 0.0 | 61.21
|
||||
Neigh | 0.041479 | 0.041479 | 0.041479 | 0.0 | 27.70
|
||||
Comm | 0.003516 | 0.003516 | 0.003516 | 0.0 | 2.35
|
||||
Output | 0.0002 | 0.0002 | 0.0002 | 0.0 | 0.13
|
||||
Modify | 0.009484 | 0.009484 | 0.009484 | 0.0 | 6.33
|
||||
Other | | 0.0034 | | | 2.27
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 317 ave 317 max 317 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7743 ave 7743 max 7743 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7743
|
||||
Ave neighs/atom = 9.67875
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
#dump_modify 1 every 25
|
||||
|
||||
thermo 50
|
||||
min_style fire
|
||||
min_modify integrator eulerexplicit tmax 10.0 tmin 0.0 delaystep 5 dtgrow 1.1 dtshrink 0.5 alpha0 0.1 alphashrink 0.99 vdfmax 100000 halfstepback no initialdelay no
|
||||
minimize 0.0 1.0e-6 10000 10000
|
||||
Parameters for fire:
|
||||
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback relaxbox relaxbox_mod relaxbox_rate ptol
|
||||
0.1 5 1.1 0.5 0.1 0.99 10 0 eulerexplicit no
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 0 -0.79078181 0 -0.79078181 12.79527
|
||||
1050 0.13353902 -2.5912638 0 -2.4578917 0.5692337
|
||||
1100 0.0089379263 -2.6989463 0 -2.6900196 -0.32199212
|
||||
1150 0.0046843921 -2.759845 0 -2.7551664 -0.7652834
|
||||
1200 0.002846537 -2.789411 0 -2.7865681 -0.96589949
|
||||
1250 0.0010217747 -2.8074831 0 -2.8064626 -1.0829009
|
||||
1300 0.0053781523 -2.8242492 0 -2.8188778 -1.1318106
|
||||
1350 0.00023994777 -2.8341342 0 -2.8338945 -1.163692
|
||||
1400 0.0017009757 -2.840995 0 -2.8392962 -1.16188
|
||||
1450 0.00056400841 -2.8453557 0 -2.8447924 -1.1520067
|
||||
1500 0.00077934345 -2.8479194 0 -2.847141 -1.154398
|
||||
1550 0.00036611219 -2.8514157 0 -2.8510501 -1.172244
|
||||
1600 8.9292311e-06 -2.8527434 0 -2.8527345 -1.1747761
|
||||
1650 1.5128835e-06 -2.8542463 0 -2.8542448 -1.1844146
|
||||
1700 3.204798e-06 -2.855907 0 -2.8559038 -1.1947962
|
||||
1750 0.00074224769 -2.8571164 0 -2.8563751 -1.1985933
|
||||
1800 0.00019536702 -2.8588894 0 -2.8586943 -1.2088321
|
||||
1850 9.7569763e-05 -2.8594962 0 -2.8593988 -1.2118745
|
||||
1900 5.7320544e-05 -2.8602172 0 -2.86016 -1.2102157
|
||||
1950 4.5526736e-05 -2.8607722 0 -2.8607267 -1.2106069
|
||||
2000 2.723482e-05 -2.8615425 0 -2.8615153 -1.2116304
|
||||
2050 0.00058266182 -2.862351 0 -2.8617691 -1.2144959
|
||||
2100 6.500145e-05 -2.8634861 0 -2.8634212 -1.2196925
|
||||
2150 7.018255e-05 -2.8659666 0 -2.8658965 -1.2281308
|
||||
2200 2.7358137e-05 -2.8670193 0 -2.866992 -1.2249437
|
||||
2250 4.0619564e-05 -2.8677954 0 -2.8677549 -1.2264181
|
||||
2300 0.00037079927 -2.869037 0 -2.8686666 -1.2228396
|
||||
2350 1.7039984e-05 -2.8697054 0 -2.8696884 -1.2193694
|
||||
2400 1.1706376e-05 -2.8704557 0 -2.870444 -1.2151924
|
||||
2450 1.569166e-05 -2.8710048 0 -2.8709891 -1.2116495
|
||||
2500 1.0764974e-05 -2.8713737 0 -2.8713629 -1.2095378
|
||||
2550 0.00020637438 -2.8718339 0 -2.8716277 -1.2073921
|
||||
2600 1.3281629e-05 -2.8721042 0 -2.8720909 -1.2072822
|
||||
2650 1.6997328e-05 -2.8725439 0 -2.8725269 -1.2078205
|
||||
2700 0.00024308504 -2.8734078 0 -2.873165 -1.2083205
|
||||
2750 1.9325652e-05 -2.8742725 0 -2.8742532 -1.2086037
|
||||
2800 0.00041115503 -2.8753309 0 -2.8749202 -1.2099241
|
||||
2850 0.00016124812 -2.8763004 0 -2.8761394 -1.2100234
|
||||
2900 0.00010261801 -2.8769077 0 -2.8768052 -1.2095838
|
||||
2950 8.5284152e-05 -2.8773786 0 -2.8772935 -1.20663
|
||||
3000 3.6509277e-07 -2.8779105 0 -2.8779102 -1.2054539
|
||||
3050 0.00043346474 -2.8786802 0 -2.8782473 -1.2002574
|
||||
3100 5.5020715e-05 -2.8790024 0 -2.8789474 -1.1951741
|
||||
3150 2.1984131e-05 -2.8794335 0 -2.8794115 -1.1862473
|
||||
3200 1.6745891e-05 -2.8795341 0 -2.8795174 -1.1857447
|
||||
3250 6.7600713e-06 -2.8797504 0 -2.8797436 -1.1851768
|
||||
3300 2.5404023e-05 -2.8799202 0 -2.8798949 -1.1853619
|
||||
3350 1.4307979e-07 -2.8800767 0 -2.8800766 -1.1855388
|
||||
3400 2.3771289e-05 -2.8802876 0 -2.8802639 -1.1853283
|
||||
3450 1.5926609e-05 -2.8811779 0 -2.881162 -1.1832155
|
||||
3500 0.00023918123 -2.8816592 0 -2.8814203 -1.1795992
|
||||
3550 2.1477822e-05 -2.8818075 0 -2.881786 -1.1764183
|
||||
3600 2.4171891e-06 -2.8818685 0 -2.8818661 -1.1752634
|
||||
3650 5.1078051e-06 -2.8820201 0 -2.882015 -1.1735854
|
||||
3700 2.8288283e-06 -2.8820776 0 -2.8820748 -1.1736177
|
||||
3750 2.8261894e-05 -2.8821692 0 -2.882141 -1.1739042
|
||||
3800 2.1722286e-05 -2.8823134 0 -2.8822917 -1.174473
|
||||
3850 2.269858e-05 -2.8824364 0 -2.8824137 -1.174537
|
||||
3900 1.6463034e-06 -2.8825758 0 -2.8825741 -1.1738041
|
||||
3950 1.8888587e-05 -2.8827475 0 -2.8827287 -1.1730456
|
||||
4000 7.7137595e-07 -2.8829271 0 -2.8829263 -1.1737585
|
||||
4050 8.0218395e-06 -2.8831189 0 -2.8831108 -1.1748314
|
||||
4100 2.1775628e-07 -2.8831738 0 -2.8831736 -1.1751807
|
||||
4150 7.0972401e-06 -2.8832308 0 -2.8832237 -1.1756641
|
||||
4200 4.1552084e-07 -2.8833365 0 -2.8833361 -1.1766505
|
||||
4250 6.955018e-06 -2.8833891 0 -2.8833822 -1.1770815
|
||||
4300 0.00016095054 -2.8835126 0 -2.8833519 -1.1780786
|
||||
4350 6.2109296e-08 -2.8836037 0 -2.8836036 -1.1788493
|
||||
4400 4.9552761e-05 -2.8838275 0 -2.883778 -1.1796751
|
||||
4450 4.1572651e-06 -2.8840252 0 -2.884021 -1.1797244
|
||||
4500 4.5094019e-05 -2.8841528 0 -2.8841078 -1.1793634
|
||||
4550 1.5486277e-06 -2.8843566 0 -2.884355 -1.1786658
|
||||
4600 3.124141e-06 -2.8845241 0 -2.884521 -1.1782676
|
||||
4650 2.6550727e-06 -2.8847548 0 -2.8847521 -1.1761931
|
||||
4700 4.1414628e-05 -2.8849662 0 -2.8849249 -1.1718684
|
||||
4750 2.380964e-06 -2.8851283 0 -2.8851259 -1.1692959
|
||||
4800 8.590119e-06 -2.8852449 0 -2.8852364 -1.1685065
|
||||
4850 2.2696517e-05 -2.8854127 0 -2.88539 -1.168484
|
||||
4900 2.5100677e-05 -2.8855573 0 -2.8855322 -1.1680468
|
||||
4950 1.0901958e-05 -2.8857056 0 -2.8856947 -1.1667983
|
||||
5000 1.7660672e-05 -2.8858561 0 -2.8858385 -1.1659289
|
||||
5050 2.2115169e-05 -2.886002 0 -2.8859799 -1.1652871
|
||||
5100 6.6278908e-05 -2.8861968 0 -2.8861306 -1.1648902
|
||||
5150 6.0993884e-07 -2.8862934 0 -2.8862928 -1.1650736
|
||||
5200 0.00020333351 -2.8864792 0 -2.8862761 -1.1684121
|
||||
5250 0.00018260896 -2.8869006 0 -2.8867182 -1.1738451
|
||||
5300 5.9589204e-06 -2.8870944 0 -2.8870884 -1.1742236
|
||||
5350 3.9611705e-06 -2.8871855 0 -2.8871815 -1.1739438
|
||||
5400 1.6390307e-05 -2.8872444 0 -2.8872281 -1.1738633
|
||||
5450 1.0471949e-06 -2.8872779 0 -2.8872769 -1.173992
|
||||
5500 3.189532e-07 -2.8873146 0 -2.8873143 -1.1745333
|
||||
5550 8.5416909e-08 -2.8873521 0 -2.8873521 -1.1754741
|
||||
5600 2.8826987e-06 -2.8873622 0 -2.8873594 -1.1757461
|
||||
5650 1.4702624e-06 -2.8873706 0 -2.8873692 -1.1760765
|
||||
5700 1.569283e-07 -2.887379 0 -2.8873788 -1.1765
|
||||
5750 9.0040106e-07 -2.8873905 0 -2.8873896 -1.1767106
|
||||
5800 1.076564e-06 -2.8873972 0 -2.8873961 -1.1770001
|
||||
5850 1.1722255e-05 -2.8874127 0 -2.887401 -1.1774243
|
||||
5900 6.6748066e-06 -2.8874365 0 -2.8874298 -1.1778224
|
||||
5950 4.0946269e-07 -2.887452 0 -2.8874516 -1.1780297
|
||||
6000 6.4175894e-06 -2.8875862 0 -2.8875798 -1.1784951
|
||||
6050 2.32222e-06 -2.8878816 0 -2.8878793 -1.1754314
|
||||
6100 4.8037437e-08 -2.8879173 0 -2.8879173 -1.1743701
|
||||
6150 1.2097382e-06 -2.8879311 0 -2.8879299 -1.1736632
|
||||
6200 5.6948854e-06 -2.8879415 0 -2.8879358 -1.1733347
|
||||
6250 1.6901358e-06 -2.8879479 0 -2.8879462 -1.173324
|
||||
6300 9.6454886e-08 -2.8879494 0 -2.8879493 -1.1732735
|
||||
6350 4.8509801e-08 -2.8879504 0 -2.8879504 -1.1732669
|
||||
6400 4.4545703e-07 -2.8879518 0 -2.8879514 -1.1732436
|
||||
6450 1.2032088e-07 -2.8879532 0 -2.887953 -1.1732129
|
||||
6500 1.2605568e-08 -2.8879538 0 -2.8879538 -1.1731965
|
||||
6550 4.1040039e-10 -2.8879551 0 -2.8879551 -1.1731405
|
||||
6600 7.9776654e-08 -2.8879555 0 -2.8879554 -1.1731158
|
||||
6650 5.1675071e-08 -2.8879559 0 -2.8879559 -1.1730858
|
||||
6700 2.1758232e-08 -2.8879563 0 -2.8879562 -1.173055
|
||||
6750 2.2209691e-08 -2.8879565 0 -2.8879565 -1.1730317
|
||||
6800 1.8884076e-08 -2.8879568 0 -2.8879568 -1.1729911
|
||||
6850 7.0472036e-09 -2.8879572 0 -2.8879572 -1.1729351
|
||||
6900 6.4326889e-09 -2.8879573 0 -2.8879573 -1.172905
|
||||
6950 7.5488985e-09 -2.8879575 0 -2.8879575 -1.1728674
|
||||
7000 4.8486872e-09 -2.8879576 0 -2.8879576 -1.1728448
|
||||
7050 6.4279746e-09 -2.8879578 0 -2.8879577 -1.1727942
|
||||
7100 1.2729822e-09 -2.8879578 0 -2.8879578 -1.1727679
|
||||
7150 1.7002943e-09 -2.8879579 0 -2.8879579 -1.1727462
|
||||
7200 1.2498153e-10 -2.887958 0 -2.887958 -1.1726894
|
||||
7250 5.1498355e-08 -2.8879581 0 -2.8879581 -1.1726362
|
||||
7300 5.292335e-09 -2.8879582 0 -2.8879581 -1.1726177
|
||||
7350 2.8343246e-09 -2.8879582 0 -2.8879582 -1.1725957
|
||||
7400 1.7979847e-09 -2.8879582 0 -2.8879582 -1.1725747
|
||||
7450 1.4994133e-09 -2.8879582 0 -2.8879582 -1.1725599
|
||||
7500 1.2793921e-09 -2.8879583 0 -2.8879583 -1.1725352
|
||||
7550 5.737782e-10 -2.8879583 0 -2.8879583 -1.1725028
|
||||
7600 5.5986883e-10 -2.8879583 0 -2.8879583 -1.1724865
|
||||
7650 8.3377699e-10 -2.8879583 0 -2.8879583 -1.1724667
|
||||
7700 1.676793e-09 -2.8879583 0 -2.8879583 -1.1724537
|
||||
7750 3.7057732e-09 -2.8879583 0 -2.8879583 -1.1724393
|
||||
7800 1.2469658e-10 -2.8879584 0 -2.8879584 -1.1724136
|
||||
7850 4.2407869e-12 -2.8879584 0 -2.8879584 -1.172387
|
||||
7900 1.9275374e-11 -2.8879584 0 -2.8879584 -1.1723671
|
||||
7950 7.4412023e-10 -2.8879584 0 -2.8879584 -1.1723587
|
||||
8000 2.342806e-10 -2.8879584 0 -2.8879584 -1.1723487
|
||||
8050 1.4026755e-10 -2.8879584 0 -2.8879584 -1.1723382
|
||||
8100 1.6705221e-10 -2.8879584 0 -2.8879584 -1.1723318
|
||||
8150 1.1816748e-10 -2.8879584 0 -2.8879584 -1.172313
|
||||
8200 1.139758e-10 -2.8879584 0 -2.8879584 -1.1723053
|
||||
8250 6.2680955e-11 -2.8879584 0 -2.8879584 -1.172298
|
||||
8300 6.669349e-11 -2.8879584 0 -2.8879584 -1.172292
|
||||
8350 6.1206666e-10 -2.8879584 0 -2.8879584 -1.1722845
|
||||
8400 8.0987905e-10 -2.8879584 0 -2.8879584 -1.1722751
|
||||
8450 2.8169842e-12 -2.8879584 0 -2.8879584 -1.1722629
|
||||
8500 1.1976624e-09 -2.8879584 0 -2.8879584 -1.1722508
|
||||
8550 1.2769688e-10 -2.8879584 0 -2.8879584 -1.1722467
|
||||
8600 6.9923774e-11 -2.8879584 0 -2.8879584 -1.1722418
|
||||
8650 4.5160888e-11 -2.8879584 0 -2.8879584 -1.1722372
|
||||
8700 3.8279812e-11 -2.8879584 0 -2.8879584 -1.1722341
|
||||
8750 3.3467288e-11 -2.8879584 0 -2.8879584 -1.1722288
|
||||
8800 1.5440356e-11 -2.8879584 0 -2.8879584 -1.1722219
|
||||
8850 1.534376e-11 -2.8879584 0 -2.8879584 -1.1722185
|
||||
8900 2.3131183e-11 -2.8879584 0 -2.8879584 -1.1722144
|
||||
8950 4.6772726e-11 -2.8879584 0 -2.8879584 -1.1722117
|
||||
9000 1.0577837e-10 -2.8879584 0 -2.8879584 -1.1722087
|
||||
9050 3.6207287e-12 -2.8879584 0 -2.8879584 -1.1722035
|
||||
9100 1.2802863e-13 -2.8879584 0 -2.8879584 -1.1721981
|
||||
9150 5.8887842e-13 -2.8879584 0 -2.8879584 -1.1721941
|
||||
9200 2.300678e-11 -2.8879584 0 -2.8879584 -1.1721924
|
||||
9250 7.3278771e-12 -2.8879584 0 -2.8879584 -1.1721904
|
||||
9300 4.4157433e-12 -2.8879584 0 -2.8879584 -1.1721883
|
||||
9350 5.3075512e-12 -2.8879584 0 -2.8879584 -1.172187
|
||||
9400 3.8604199e-12 -2.8879584 0 -2.8879584 -1.1721833
|
||||
9450 3.7145253e-12 -2.8879584 0 -2.8879584 -1.1721818
|
||||
9500 2.0563961e-12 -2.8879584 0 -2.8879584 -1.1721804
|
||||
9550 2.1953054e-12 -2.8879584 0 -2.8879584 -1.1721792
|
||||
9600 2.0292485e-11 -2.8879584 0 -2.8879584 -1.1721777
|
||||
9650 2.7040181e-11 -2.8879584 0 -2.8879584 -1.1721759
|
||||
9700 9.5405566e-14 -2.8879584 0 -2.8879584 -1.1721735
|
||||
9750 4.0766333e-11 -2.8879584 0 -2.8879584 -1.1721712
|
||||
9800 4.3804922e-12 -2.8879584 0 -2.8879584 -1.1721704
|
||||
9850 2.4094174e-12 -2.8879584 0 -2.8879584 -1.1721695
|
||||
9900 1.5618924e-12 -2.8879584 0 -2.8879584 -1.1721686
|
||||
9950 1.3276948e-12 -2.8879584 0 -2.8879584 -1.172168
|
||||
10000 1.1661354e-12 -2.8879584 0 -2.8879584 -1.172167
|
||||
10050 5.4130138e-13 -2.8879584 0 -2.8879584 -1.1721656
|
||||
10100 5.3930245e-13 -2.8879584 0 -2.8879584 -1.172165
|
||||
10150 8.1475776e-13 -2.8879584 0 -2.8879584 -1.1721642
|
||||
10200 1.6498249e-12 -2.8879584 0 -2.8879584 -1.1721637
|
||||
10250 3.7458971e-12 -2.8879584 0 -2.8879584 -1.1721631
|
||||
10300 1.285673e-13 -2.8879584 0 -2.8879584 -1.1721621
|
||||
10350 4.5812377e-15 -2.8879584 0 -2.8879584 -1.1721611
|
||||
10400 2.1117455e-14 -2.8879584 0 -2.8879584 -1.1721603
|
||||
10450 8.2667409e-13 -2.8879584 0 -2.8879584 -1.17216
|
||||
10500 2.6385234e-13 -2.8879584 0 -2.8879584 -1.1721596
|
||||
10550 1.5919509e-13 -2.8879584 0 -2.8879584 -1.1721592
|
||||
10600 1.9165062e-13 -2.8879584 0 -2.8879584 -1.172159
|
||||
10650 1.3972041e-13 -2.8879584 0 -2.8879584 -1.1721583
|
||||
10700 1.3469994e-13 -2.8879584 0 -2.8879584 -1.172158
|
||||
10750 7.4707625e-14 -2.8879584 0 -2.8879584 -1.1721577
|
||||
10800 7.9795578e-14 -2.8879584 0 -2.8879584 -1.1721575
|
||||
10850 7.3860559e-13 -2.8879584 0 -2.8879584 -1.1721572
|
||||
10900 9.8555453e-13 -2.8879584 0 -2.8879584 -1.1721569
|
||||
10950 3.487218e-15 -2.8879584 0 -2.8879584 -1.1721564
|
||||
11000 1.4915771e-12 -2.8879584 0 -2.8879584 -1.172156
|
||||
Loop time of 1.75996 on 1 procs for 10000 steps with 800 atoms
|
||||
|
||||
98.4% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = max iterations
|
||||
Energy initial, next-to-last, final =
|
||||
-0.790781812776 -2.88795843023 -2.88795843023
|
||||
Force two-norm initial, final = 1905.47 9.60915e-05
|
||||
Force max component initial, final = 343.392 3.71774e-05
|
||||
Final line search alpha, max atom move = 0 0
|
||||
Iterations, force evaluations = 10000 10000
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.5377 | 1.5377 | 1.5377 | 0.0 | 87.37
|
||||
Neigh | 0.012664 | 0.012664 | 0.012664 | 0.0 | 0.72
|
||||
Comm | 0.015656 | 0.015656 | 0.015656 | 0.0 | 0.89
|
||||
Output | 0.004186 | 0.004186 | 0.004186 | 0.0 | 0.24
|
||||
Modify | 0.02968 | 0.02968 | 0.02968 | 0.0 | 1.69
|
||||
Other | | 0.16 | | | 9.09
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 311 ave 311 max 311 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7009 ave 7009 max 7009 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7009
|
||||
Ave neighs/atom = 8.76125
|
||||
Neighbor list builds = 66
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
@ -1,338 +0,0 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
create_atoms CPU = 0.000345 secs
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
#dump 1 all atom 100 dump.min
|
||||
|
||||
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 4
|
||||
|
||||
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 4
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 22 22 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.461717 0 2.532033 5.0190509
|
||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||
500 3.3136052 -0.77935263 0 2.5301106 15.833296
|
||||
600 3.3888915 -0.85213743 0 2.532518 15.162759
|
||||
700 3.2123675 -0.67642318 0 2.5319289 16.310565
|
||||
800 3.3016275 -0.76569171 0 2.5318087 15.639335
|
||||
900 3.4639203 -0.92788002 0 2.5317104 14.765912
|
||||
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
|
||||
Loop time of 0.14894 on 1 procs for 1000 steps with 800 atoms
|
||||
|
||||
Performance: 2900496.844 tau/day, 6714.113 timesteps/s
|
||||
99.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.091005 | 0.091005 | 0.091005 | 0.0 | 61.10
|
||||
Neigh | 0.040404 | 0.040404 | 0.040404 | 0.0 | 27.13
|
||||
Comm | 0.003588 | 0.003588 | 0.003588 | 0.0 | 2.41
|
||||
Output | 0.000226 | 0.000226 | 0.000226 | 0.0 | 0.15
|
||||
Modify | 0.010077 | 0.010077 | 0.010077 | 0.0 | 6.77
|
||||
Other | | 0.00364 | | | 2.44
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 317 ave 317 max 317 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7743 ave 7743 max 7743 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7743
|
||||
Ave neighs/atom = 9.67875
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
#dump_modify 1 every 25
|
||||
|
||||
thermo 50
|
||||
min_style fire/old
|
||||
minimize 0.0 1.0e-6 10000 10000
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 0 -0.79078181 0 -0.79078181 12.79527
|
||||
1050 0.15078629 -2.5003801 0 -2.3497823 1.2721061
|
||||
1100 0.00074837835 -2.7050909 0 -2.7043434 -0.37905868
|
||||
1150 0.0063037865 -2.7509932 0 -2.7446973 -0.71482554
|
||||
1200 0.00034408524 -2.7960993 0 -2.7957557 -1.0263545
|
||||
1250 0.00085176575 -2.8126463 0 -2.8117956 -1.1021125
|
||||
1300 0.00033628622 -2.8280448 0 -2.8277089 -1.1471915
|
||||
1350 0.00026177536 -2.8357089 0 -2.8354474 -1.1676514
|
||||
1400 0.0011622998 -2.8431054 0 -2.8419446 -1.1596473
|
||||
1450 0.0010839093 -2.8457268 0 -2.8446442 -1.1518499
|
||||
1500 0.00024665053 -2.8480136 0 -2.8477672 -1.1520869
|
||||
1550 7.831216e-05 -2.849584 0 -2.8495057 -1.1506084
|
||||
1600 3.2759808e-05 -2.8511231 0 -2.8510904 -1.1497061
|
||||
1650 3.9272607e-05 -2.8526234 0 -2.8525841 -1.1511215
|
||||
1700 5.5569128e-05 -2.8538287 0 -2.8537732 -1.1497192
|
||||
1750 7.4734101e-05 -2.8558245 0 -2.8557498 -1.1480928
|
||||
1800 5.8181251e-05 -2.8575248 0 -2.8574667 -1.1518976
|
||||
1850 2.7589109e-05 -2.8585475 0 -2.85852 -1.1511439
|
||||
1900 0.00024942163 -2.8595367 0 -2.8592876 -1.1467285
|
||||
1950 0.00015592998 -2.8607519 0 -2.8605962 -1.1436241
|
||||
2000 0.00028229354 -2.8619889 0 -2.861707 -1.1439985
|
||||
2050 0.00024971806 -2.8634866 0 -2.8632372 -1.1509204
|
||||
2100 0.00021986576 -2.8646023 0 -2.8643827 -1.1564575
|
||||
2150 0.00011079739 -2.8664318 0 -2.8663211 -1.1525135
|
||||
2200 4.968224e-05 -2.8676285 0 -2.8675789 -1.1577511
|
||||
2250 0.00072993169 -2.8690151 0 -2.868286 -1.1626387
|
||||
2300 0.00036359157 -2.8707132 0 -2.87035 -1.1659444
|
||||
2350 9.6832406e-06 -2.871387 0 -2.8713773 -1.1678889
|
||||
2400 9.1595369e-05 -2.8719934 0 -2.8719019 -1.168413
|
||||
2450 0.00026776536 -2.8727209 0 -2.8724535 -1.1717116
|
||||
2500 3.7718609e-05 -2.8731223 0 -2.8730846 -1.172836
|
||||
2550 9.6791591e-05 -2.8738124 0 -2.8737157 -1.1743997
|
||||
2600 7.2536654e-05 -2.8742543 0 -2.8741818 -1.1746239
|
||||
2650 1.8893154e-06 -2.8749235 0 -2.8749216 -1.1766016
|
||||
2700 2.8723983e-07 -2.8753101 0 -2.8753099 -1.1802186
|
||||
2750 5.7708673e-05 -2.8758588 0 -2.8758012 -1.1854027
|
||||
2800 4.5723463e-07 -2.8762504 0 -2.87625 -1.188637
|
||||
2850 0.00040742553 -2.8770574 0 -2.8766505 -1.1889095
|
||||
2900 0.00019261386 -2.8775383 0 -2.8773459 -1.1935269
|
||||
2950 9.2541507e-06 -2.8779083 0 -2.8778991 -1.1971015
|
||||
3000 4.0734432e-05 -2.8780621 0 -2.8780214 -1.1981841
|
||||
3050 2.6984859e-05 -2.8783255 0 -2.8782986 -1.2005265
|
||||
3100 0.00037203153 -2.8787959 0 -2.8784243 -1.2041583
|
||||
3150 3.7451961e-05 -2.8793384 0 -2.879301 -1.2063399
|
||||
3200 0.00028165903 -2.8799668 0 -2.8796855 -1.2040089
|
||||
3250 9.6738762e-06 -2.880449 0 -2.8804394 -1.1972021
|
||||
3300 2.9461217e-06 -2.8806905 0 -2.8806875 -1.1939943
|
||||
3350 3.5642952e-05 -2.880824 0 -2.8807884 -1.193625
|
||||
3400 6.0881141e-07 -2.8810003 0 -2.8809997 -1.1933965
|
||||
3450 2.3583108e-05 -2.8811075 0 -2.8810839 -1.1928363
|
||||
3500 1.8866811e-05 -2.8813124 0 -2.8812936 -1.1887048
|
||||
3550 4.4326159e-06 -2.8815176 0 -2.8815132 -1.1868378
|
||||
3600 3.7260058e-05 -2.8818335 0 -2.8817963 -1.184903
|
||||
3650 4.5577822e-05 -2.8821473 0 -2.8821018 -1.1851718
|
||||
3700 3.8004179e-05 -2.8824225 0 -2.8823846 -1.1835832
|
||||
3750 4.4633061e-05 -2.8826141 0 -2.8825695 -1.1832413
|
||||
3800 0.00021888149 -2.8832209 0 -2.8830023 -1.1831072
|
||||
3850 6.0865074e-05 -2.8840206 0 -2.8839598 -1.1854745
|
||||
3900 8.5323757e-05 -2.8850341 0 -2.8849489 -1.1854657
|
||||
3950 6.8711987e-07 -2.8858208 0 -2.8858201 -1.1860154
|
||||
4000 0.00013494811 -2.8863852 0 -2.8862504 -1.1781078
|
||||
4050 1.8129952e-05 -2.886732 0 -2.8867139 -1.177396
|
||||
4100 3.8263774e-05 -2.8879089 0 -2.8878707 -1.1752856
|
||||
4150 3.658559e-05 -2.8890262 0 -2.8889897 -1.1734493
|
||||
4200 0.00012015214 -2.8893467 0 -2.8892267 -1.1760827
|
||||
4250 0.00018767456 -2.889917 0 -2.8897296 -1.1786237
|
||||
4300 0.00012637647 -2.8915235 0 -2.8913973 -1.1816011
|
||||
4350 8.2492648e-06 -2.8922133 0 -2.8922051 -1.1808514
|
||||
4400 5.1940315e-05 -2.892508 0 -2.8924562 -1.180161
|
||||
4450 2.4116793e-05 -2.8928525 0 -2.8928284 -1.175724
|
||||
4500 1.7213569e-06 -2.8929309 0 -2.8929292 -1.1774283
|
||||
4550 5.9338191e-06 -2.8929979 0 -2.892992 -1.1770692
|
||||
4600 3.5756493e-06 -2.8930523 0 -2.8930487 -1.1768106
|
||||
4650 6.4365391e-08 -2.8931003 0 -2.8931002 -1.1764066
|
||||
4700 1.9109163e-05 -2.8931378 0 -2.8931187 -1.1761873
|
||||
4750 1.6360653e-06 -2.8931854 0 -2.8931837 -1.1758258
|
||||
4800 2.588147e-06 -2.8932194 0 -2.8932168 -1.1755478
|
||||
4850 2.2695812e-06 -2.893236 0 -2.8932337 -1.1755321
|
||||
4900 8.6290019e-07 -2.893252 0 -2.8932511 -1.1755463
|
||||
4950 5.9986079e-06 -2.8932768 0 -2.8932708 -1.1757398
|
||||
5000 2.7886685e-06 -2.8932946 0 -2.8932919 -1.1759759
|
||||
5050 3.4895687e-07 -2.8933085 0 -2.8933082 -1.176161
|
||||
5100 3.0956189e-07 -2.893326 0 -2.8933257 -1.176581
|
||||
5150 3.6248707e-07 -2.893338 0 -2.8933377 -1.1769306
|
||||
5200 7.8502109e-07 -2.893349 0 -2.8933482 -1.1771957
|
||||
5250 2.0163751e-06 -2.893358 0 -2.893356 -1.1774764
|
||||
5300 1.5694813e-06 -2.8933681 0 -2.8933665 -1.1778313
|
||||
5350 1.6087226e-07 -2.8933778 0 -2.8933776 -1.1781241
|
||||
5400 1.3237298e-06 -2.8933861 0 -2.8933848 -1.1784213
|
||||
5450 4.6902744e-07 -2.8933924 0 -2.8933919 -1.1786315
|
||||
5500 3.4438648e-08 -2.8933991 0 -2.893399 -1.1788989
|
||||
5550 2.7042583e-06 -2.8934069 0 -2.8934042 -1.1794234
|
||||
5600 1.6439602e-06 -2.8934192 0 -2.8934176 -1.1800027
|
||||
5650 3.0743987e-08 -2.8934232 0 -2.8934232 -1.1801474
|
||||
5700 3.9527406e-07 -2.8934289 0 -2.8934285 -1.1803286
|
||||
5750 1.225525e-08 -2.8934371 0 -2.8934371 -1.1807575
|
||||
5800 4.9916581e-06 -2.8934455 0 -2.8934405 -1.181139
|
||||
5850 1.9695167e-07 -2.8934483 0 -2.8934481 -1.1813037
|
||||
5900 9.7192688e-09 -2.8934527 0 -2.8934527 -1.1814006
|
||||
5950 1.6382372e-07 -2.8934559 0 -2.8934557 -1.181466
|
||||
6000 1.6672305e-07 -2.8934582 0 -2.893458 -1.1815167
|
||||
6050 2.1385354e-06 -2.8934621 0 -2.89346 -1.1817115
|
||||
6100 2.1134327e-07 -2.8934647 0 -2.8934644 -1.1817726
|
||||
6150 1.0776963e-07 -2.8934666 0 -2.8934665 -1.1818243
|
||||
6200 1.1340092e-07 -2.8934698 0 -2.8934697 -1.1817959
|
||||
6250 4.8193492e-08 -2.8934719 0 -2.8934718 -1.1818113
|
||||
6300 2.7200421e-07 -2.8934757 0 -2.8934755 -1.1818626
|
||||
6350 5.2129576e-07 -2.8934777 0 -2.8934772 -1.1818984
|
||||
6400 4.274711e-07 -2.8934796 0 -2.8934792 -1.181939
|
||||
6450 3.9574056e-07 -2.8934809 0 -2.8934805 -1.1819686
|
||||
6500 1.4771033e-08 -2.8934829 0 -2.8934829 -1.1820179
|
||||
6550 1.9994259e-09 -2.8934848 0 -2.8934848 -1.182073
|
||||
6600 2.1220811e-09 -2.8934858 0 -2.8934858 -1.1821061
|
||||
6650 9.8083547e-08 -2.8934867 0 -2.8934866 -1.1821395
|
||||
6700 4.8492273e-07 -2.8934877 0 -2.8934872 -1.182221
|
||||
6750 8.9996832e-08 -2.8934884 0 -2.8934883 -1.1823243
|
||||
6800 6.4333635e-08 -2.8934896 0 -2.8934895 -1.1824575
|
||||
6850 7.1095413e-08 -2.8934904 0 -2.8934903 -1.1825552
|
||||
6900 5.2266462e-08 -2.8934909 0 -2.8934909 -1.1825847
|
||||
6950 3.2973112e-08 -2.8934918 0 -2.8934918 -1.1826705
|
||||
7000 3.8926793e-08 -2.8934924 0 -2.8934924 -1.1827266
|
||||
7050 6.0657306e-08 -2.893493 0 -2.8934929 -1.1827998
|
||||
7100 2.1552835e-08 -2.8934937 0 -2.8934937 -1.1828681
|
||||
7150 2.3988432e-08 -2.893494 0 -2.893494 -1.1829117
|
||||
7200 5.0100549e-07 -2.8934949 0 -2.8934944 -1.1831237
|
||||
7250 5.1293833e-07 -2.8934961 0 -2.8934956 -1.1832769
|
||||
7300 4.9193885e-08 -2.8934978 0 -2.8934978 -1.1834501
|
||||
7350 1.7704457e-07 -2.8935041 0 -2.8935039 -1.1838658
|
||||
7400 1.0705432e-05 -2.8935219 0 -2.8935112 -1.1843004
|
||||
7450 7.1746118e-05 -2.8936326 0 -2.893561 -1.1849502
|
||||
7500 3.1813929e-06 -2.8938743 0 -2.8938711 -1.1832931
|
||||
7550 6.3043396e-07 -2.8939295 0 -2.8939289 -1.1820798
|
||||
7600 5.2150405e-07 -2.8939502 0 -2.8939497 -1.1820883
|
||||
7650 4.7517449e-07 -2.8939658 0 -2.8939653 -1.1819437
|
||||
7700 4.4885882e-07 -2.8939757 0 -2.8939752 -1.1817119
|
||||
7750 4.6725067e-07 -2.8939842 0 -2.8939837 -1.1813933
|
||||
7800 4.582757e-07 -2.8939901 0 -2.8939896 -1.1809685
|
||||
7850 5.6014095e-07 -2.8939959 0 -2.8939954 -1.1803629
|
||||
7900 4.9239111e-07 -2.8940002 0 -2.8939997 -1.1799761
|
||||
7950 5.8652837e-07 -2.8940042 0 -2.8940036 -1.179493
|
||||
8000 5.2119991e-07 -2.894007 0 -2.8940065 -1.1792154
|
||||
8050 5.6171299e-07 -2.8940096 0 -2.8940091 -1.1789381
|
||||
8100 5.1588922e-07 -2.8940115 0 -2.894011 -1.1788465
|
||||
8150 5.8224721e-07 -2.8940133 0 -2.8940127 -1.1786473
|
||||
8200 4.734318e-07 -2.8940145 0 -2.894014 -1.1784863
|
||||
8250 6.5262092e-07 -2.8940158 0 -2.8940151 -1.1783061
|
||||
8300 6.1708016e-07 -2.8940165 0 -2.8940159 -1.1781777
|
||||
8350 6.8388448e-08 -2.8940173 0 -2.8940172 -1.1779926
|
||||
8400 8.4463536e-08 -2.8940181 0 -2.894018 -1.177889
|
||||
8450 3.9363627e-07 -2.8940188 0 -2.8940184 -1.1777552
|
||||
8500 3.0541987e-10 -2.8940193 0 -2.8940193 -1.1776655
|
||||
8550 2.9629605e-09 -2.8940199 0 -2.8940199 -1.1774346
|
||||
8600 2.6219397e-09 -2.8940203 0 -2.8940203 -1.1772429
|
||||
8650 7.2863159e-09 -2.8940208 0 -2.8940208 -1.1771118
|
||||
8700 5.3112415e-09 -2.8940212 0 -2.8940211 -1.1770375
|
||||
8750 1.0799289e-08 -2.8940216 0 -2.8940216 -1.1769494
|
||||
8800 1.0335141e-08 -2.894022 0 -2.894022 -1.1768857
|
||||
8850 7.8517969e-07 -2.8940229 0 -2.8940221 -1.176868
|
||||
8900 1.200945e-06 -2.8940245 0 -2.8940233 -1.1767465
|
||||
8950 2.0266151e-08 -2.8940265 0 -2.8940264 -1.1766326
|
||||
9000 8.393891e-08 -2.8940288 0 -2.8940288 -1.1764556
|
||||
9050 4.3322427e-08 -2.894035 0 -2.894035 -1.1757866
|
||||
9100 5.558366e-08 -2.8940416 0 -2.8940416 -1.1748494
|
||||
9150 5.6153929e-08 -2.8940464 0 -2.8940464 -1.1741107
|
||||
9200 3.3093925e-08 -2.8940495 0 -2.8940494 -1.1734613
|
||||
9250 2.5678554e-08 -2.8940507 0 -2.8940507 -1.1732185
|
||||
9300 1.960171e-08 -2.8940512 0 -2.8940512 -1.1731441
|
||||
9350 6.8264475e-10 -2.8940516 0 -2.8940516 -1.1730971
|
||||
9400 3.9755331e-09 -2.8940518 0 -2.8940518 -1.1730732
|
||||
9450 6.6819447e-09 -2.894052 0 -2.894052 -1.1730593
|
||||
9500 2.8570816e-08 -2.8940521 0 -2.8940521 -1.1730524
|
||||
9550 8.7433449e-10 -2.8940522 0 -2.8940522 -1.1730474
|
||||
9600 1.2024295e-09 -2.8940523 0 -2.8940523 -1.1731417
|
||||
9650 4.3992465e-09 -2.8940524 0 -2.8940524 -1.1731584
|
||||
9700 6.9801912e-09 -2.8940524 0 -2.8940524 -1.1731609
|
||||
9750 2.0127261e-09 -2.8940525 0 -2.8940525 -1.1731647
|
||||
9800 1.9820186e-09 -2.8940525 0 -2.8940525 -1.1731771
|
||||
9850 2.0267793e-09 -2.8940525 0 -2.8940525 -1.1731899
|
||||
9900 2.5623826e-09 -2.8940526 0 -2.8940526 -1.1732135
|
||||
9950 2.7321573e-09 -2.8940526 0 -2.8940526 -1.1732373
|
||||
10000 3.7027158e-09 -2.8940526 0 -2.8940526 -1.1732798
|
||||
10050 6.7838458e-09 -2.8940527 0 -2.8940527 -1.1733257
|
||||
10100 1.6635632e-08 -2.8940528 0 -2.8940527 -1.1734128
|
||||
10150 4.5898574e-08 -2.8940529 0 -2.8940529 -1.173554
|
||||
10200 1.8171023e-07 -2.8940534 0 -2.8940532 -1.173811
|
||||
10250 1.4919312e-06 -2.8940568 0 -2.8940553 -1.1744943
|
||||
10300 1.1909136e-05 -2.8940907 0 -2.8940789 -1.1762331
|
||||
10350 1.807619e-05 -2.8949091 0 -2.894891 -1.1819669
|
||||
10400 2.8045001e-05 -2.8954967 0 -2.8954687 -1.1834846
|
||||
10450 1.1453554e-05 -2.8956053 0 -2.8955939 -1.1848261
|
||||
10500 3.3687864e-06 -2.8956525 0 -2.8956491 -1.1850246
|
||||
10550 1.9367666e-06 -2.8956863 0 -2.8956844 -1.1846614
|
||||
10600 1.2782114e-07 -2.8956995 0 -2.8956994 -1.1843742
|
||||
10650 6.6195319e-07 -2.8957052 0 -2.8957045 -1.1841825
|
||||
10700 4.7437869e-07 -2.8957078 0 -2.8957074 -1.1840626
|
||||
10750 1.7270059e-07 -2.8957124 0 -2.8957122 -1.1840153
|
||||
10800 1.1015125e-07 -2.8957137 0 -2.8957136 -1.1839328
|
||||
10850 7.0349976e-08 -2.8957147 0 -2.8957146 -1.1838699
|
||||
10900 6.837958e-08 -2.8957152 0 -2.8957151 -1.1838349
|
||||
10950 6.4194728e-08 -2.8957156 0 -2.8957156 -1.1838001
|
||||
11000 4.9879507e-08 -2.8957159 0 -2.8957158 -1.1837799
|
||||
Loop time of 1.74349 on 1 procs for 10000 steps with 800 atoms
|
||||
|
||||
98.3% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = max iterations
|
||||
Energy initial, next-to-last, final =
|
||||
-0.790781812776 -2.89571584656 -2.89571585284
|
||||
Force two-norm initial, final = 1905.47 0.0695855
|
||||
Force max component initial, final = 343.392 0.0295536
|
||||
Final line search alpha, max atom move = 0 0
|
||||
Iterations, force evaluations = 10000 10000
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.5154 | 1.5154 | 1.5154 | 0.0 | 86.92
|
||||
Neigh | 0.014633 | 0.014633 | 0.014633 | 0.0 | 0.84
|
||||
Comm | 0.017629 | 0.017629 | 0.017629 | 0.0 | 1.01
|
||||
Output | 0.00418 | 0.00418 | 0.00418 | 0.0 | 0.24
|
||||
Modify | 0.030156 | 0.030156 | 0.030156 | 0.0 | 1.73
|
||||
Other | | 0.1615 | | | 9.26
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 318 ave 318 max 318 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7003 ave 7003 max 7003 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7003
|
||||
Ave neighs/atom = 8.75375
|
||||
Neighbor list builds = 74
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
@ -1,15 +0,0 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
Running on 4 partitions of processors
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.33333333 -2212.7428 0.66666667 -2212.2247 1 -2211.7959
|
||||
10 0.82975832 0.151496 0.051405637 0.82975832 0.82890942 0.44110237 0.38602248 1.6383945 0 -2213.336 0.34232243 -2212.9441 0.67673819 -2212.8949 1 -2213.2809
|
||||
20 0.1352153 0.017969594 0.028869242 0.1352153 0.71343115 0.41634032 0.41253973 1.7292177 0 -2213.3368 0.32696596 -2212.9588 0.6532446 -2212.9204 1 -2213.333
|
||||
30 0.040631856 0.0047789392 0.0035943777 0.040631856 0.77848301 0.38922096 0.38909328 1.7666107 0 -2213.3374 0.33479277 -2212.9482 0.66840762 -2212.9544 1 -2213.3373
|
||||
40 0.010021333 0.00094141903 0.0026779237 0.010021333 0.78047283 0.38807503 0.38804134 1.765797 0 -2213.3374 0.33414241 -2212.9493 0.66764466 -2212.9529 1 -2213.3374
|
||||
41 0.0085585955 0.00080485818 0.0024573847 0.0085585955 0.78063064 0.38800164 0.38797632 1.7656661 0 -2213.3374 0.33413244 -2212.9494 0.66759535 -2212.9527 1 -2213.3374
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
41 0.78063064 0.31131254 0.0024573847 0.0085585955 0.78063064 0.38800164 0.38797632 1.7656661 0 -2213.3374 0.33413244 -2212.9494 0.66759535 -2212.9527 1 -2213.3374
|
||||
51 0.077404428 0.031367667 0.0011842934 0.0024342976 0.019465249 0.51014525 0.51014291 1.761094 0 -2213.3374 0.49613471 -2212.8272 0.72707246 -2213.0479 1 -2213.3374
|
||||
61 0.012232045 0.0032274471 0.00078574104 0.0014332303 0.008388584 0.51009811 0.51009738 1.7611503 0 -2213.3374 0.49457348 -2212.8273 0.74541597 -2213.0782 1 -2213.3374
|
||||
62 0.0089103916 0.0024842796 0.00072806474 0.0014932704 0.0083939608 0.51009995 0.51009934 1.7610284 0 -2213.3374 0.49503069 -2212.8273 0.74593364 -2213.079 1 -2213.3374
|
||||
@ -1,14 +0,0 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
Running on 8 partitions of processors
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.14285714 -2213.1848 0.28571429 -2212.8577 0.42857143 -2212.5353 0.57142857 -2212.3131 0.71428571 -2212.192 0.85714286 -2212.0797 1 -2211.7959
|
||||
10 0.83279099 0.15218551 0.051457912 0.83279099 0.51294565 0.51146911 0.45623003 1.6449446 0 -2213.336 0.14840724 -2213.2346 0.29535615 -2213.0138 0.4417452 -2212.8419 0.58719049 -2212.8245 0.73204589 -2212.9629 0.8720532 -2213.1643 1 -2213.2807
|
||||
20 0.13499135 0.025513623 0.028873652 0.13499135 0.31173673 0.49652505 0.49272333 1.751414 0 -2213.3368 0.14539729 -2213.243 0.28705892 -2213.024 0.42611693 -2212.854 0.56353342 -2212.8403 0.69946058 -2212.9846 0.83838557 -2213.203 1 -2213.333
|
||||
30 0.045307583 0.0061820354 0.0037366106 0.042519391 0.32123848 0.49279844 0.49266844 1.8063132 0 -2213.3374 0.14088843 -2213.2542 0.28088573 -2213.0379 0.41966614 -2212.859 0.55987626 -2212.8446 0.7049047 -2213.0136 0.85267772 -2213.2453 1 -2213.3373
|
||||
40 0.01020258 0.0024688055 0.0028587701 0.01020258 0.32691899 0.49208236 0.49204824 1.8050507 0 -2213.3374 0.14078995 -2213.2543 0.2808158 -2213.038 0.42032863 -2212.8585 0.56121469 -2212.8453 0.70535554 -2213.0139 0.85229608 -2213.2444 1 -2213.3373
|
||||
41 0.008663273 0.0023142496 0.0026407777 0.008633887 0.32859141 0.49188737 0.49186145 1.8049682 0 -2213.3374 0.14071905 -2213.2544 0.28075314 -2213.0381 0.42045231 -2212.8585 0.56155466 -2212.8455 0.70564189 -2213.0143 0.85237894 -2213.2445 1 -2213.3374
|
||||
Climbing replica = 5
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
41 0.32859141 0.13237876 0.0026407777 0.008633887 0.32859141 0.49188737 0.49186145 1.8049682 0 -2213.3374 0.14071905 -2213.2544 0.28075314 -2213.0381 0.42045231 -2212.8585 0.56155466 -2212.8455 0.70564189 -2213.0143 0.85237894 -2213.2445 1 -2213.3374
|
||||
51 0.040958022 0.016469867 0.0005521899 0.0016920665 0.040958022 0.50982635 0.50982533 1.8022601 0 -2213.3374 0.13880123 -2213.2577 0.26695723 -2213.0629 0.37347534 -2212.9058 0.4947259 -2212.8276 0.66038346 -2212.9436 0.8406605 -2213.2262 1 -2213.3374
|
||||
60 0.0086936374 0.0031014459 0.00019536798 0.0014152883 0.0028728935 0.51009384 0.5100937 1.8047724 0 -2213.3374 0.12947154 -2213.2696 0.25490265 -2213.0841 0.37918482 -2212.8998 0.502053 -2212.8273 0.66626732 -2212.9516 0.83109228 -2213.2129 1 -2213.3374
|
||||
@ -1,13 +0,0 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
Running on 4 partitions of processors
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.33333333 -2212.7428 0.66666667 -2212.2247 1 -2211.7959
|
||||
10 0.48320283 0.070875032 0.038616783 0.48320283 0.73566671 0.43244307 0.41490356 1.6995075 0 -2213.3364 0.32902356 -2212.9569 0.65268687 -2212.904 1 -2213.3189
|
||||
20 0.04588662 0.0059014273 0.013607587 0.04588662 0.7620294 0.39621211 0.39588855 1.754979 0 -2213.3372 0.32672928 -2212.9586 0.66103382 -2212.941 1 -2213.3369
|
||||
30 0.012046386 0.0023677314 0.0024864261 0.012046386 0.77394417 0.390621 0.39059583 1.7683216 0 -2213.3374 0.33656712 -2212.9468 0.66993108 -2212.956 1 -2213.3374
|
||||
32 0.0082265111 0.002338617 0.0024204614 0.0082265111 0.77424743 0.39048139 0.39045939 1.7683165 0 -2213.3374 0.33645819 -2212.9469 0.66981988 -2212.9558 1 -2213.3374
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
32 0.77424743 0.30840645 0.0024204614 0.0082265111 0.77424743 0.39048139 0.39045939 1.7683165 0 -2213.3374 0.33645819 -2212.9469 0.66981988 -2212.9558 1 -2213.3374
|
||||
42 0.10894394 0.044043242 0.0013210541 0.0029131753 0.021916453 0.5102364 0.51023223 1.7634332 0 -2213.3374 0.49598665 -2212.8272 0.71765441 -2213.0326 1 -2213.3374
|
||||
50 0.0068513242 0.0010095684 0.00065625863 0.001215472 0.0066965947 0.51011571 0.51011496 1.7619971 0 -2213.3374 0.49559669 -2212.8273 0.74807431 -2213.0827 1 -2213.3374
|
||||
@ -1,14 +0,0 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
Running on 8 partitions of processors
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.14285714 -2213.1848 0.28571429 -2212.8577 0.42857143 -2212.5353 0.57142857 -2212.3131 0.71428571 -2212.192 0.85714286 -2212.0797 1 -2211.7959
|
||||
10 0.48475755 0.071114508 0.038599753 0.48475755 0.37640584 0.50318641 0.48560785 1.7145875 0 -2213.3364 0.1447689 -2213.2412 0.28627124 -2213.0244 0.42632938 -2212.8531 0.56539552 -2212.8332 0.7032047 -2212.9696 0.83935165 -2213.178 1 -2213.3188
|
||||
20 0.046926614 0.006867162 0.013743996 0.046926614 0.28004989 0.49743548 0.49710086 1.7876287 0 -2213.3372 0.142513 -2213.2504 0.28233628 -2213.034 0.41881659 -2212.8597 0.55388168 -2212.8398 0.69295642 -2212.9888 0.84301311 -2213.2259 1 -2213.3369
|
||||
30 0.012933981 0.0025468388 0.0021659256 0.012933981 0.33105878 0.49161235 0.49157812 1.8094495 0 -2213.3374 0.13877456 -2213.2574 0.2776974 -2213.0439 0.41817927 -2212.8603 0.5617581 -2212.8458 0.70750491 -2213.0183 0.85397925 -2213.2476 1 -2213.3374
|
||||
32 0.0094719828 0.002190111 0.0020531136 0.0094719828 0.33155635 0.49154859 0.49152008 1.8093908 0 -2213.3374 0.13875933 -2213.2574 0.2777511 -2213.0437 0.41830977 -2212.8602 0.56184682 -2212.8458 0.70752982 -2213.0184 0.8539532 -2213.2475 1 -2213.3374
|
||||
Climbing replica = 5
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
32 0.33155635 0.13350858 0.0020531136 0.0094719828 0.33155635 0.49154859 0.49152008 1.8093908 0 -2213.3374 0.13875933 -2213.2574 0.2777511 -2213.0437 0.41830977 -2212.8602 0.56184682 -2212.8458 0.70752982 -2213.0184 0.8539532 -2213.2475 1 -2213.3374
|
||||
42 0.054183917 0.021868092 0.00037963557 0.0016877522 0.054183917 0.50961909 0.50961819 1.8035718 0 -2213.3374 0.13834505 -2213.2584 0.26708756 -2213.0628 0.37311054 -2212.9062 0.49221559 -2212.8278 0.660749 -2212.9444 0.84197285 -2213.2284 1 -2213.3374
|
||||
52 0.022191714 0.0081097792 0.00012251534 0.00045278336 0.018020069 0.51004165 0.51004156 1.806295 0 -2213.3374 0.11858703 -2213.2817 0.2484601 -2213.0953 0.37835084 -2212.9009 0.49927321 -2212.8273 0.66777338 -2212.9539 0.83280212 -2213.2156 1 -2213.3374
|
||||
61 0.0083637188 0.0032627544 8.8875493e-05 0.00028087968 0.0034720486 0.51009259 0.51009255 1.8057964 0 -2213.3374 0.12337729 -2213.2765 0.24928935 -2213.0938 0.37439488 -2212.9054 0.50189879 -2212.8273 0.66754201 -2212.9535 0.83596085 -2213.22 1 -2213.3374
|
||||
@ -1,23 +0,0 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
Running on 4 partitions of processors
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.33333333 -2212.7428 0.66666667 -2212.2247 1 -2211.7959
|
||||
10 1.3693388 0.28041646 0.070738081 1.3693388 1.0855833 0.49695052 0.30796931 1.5832462 0 -2213.3353 0.35022053 -2212.92 0.69816488 -2212.8384 1 -2213.1464
|
||||
20 1.1002508 0.21873472 0.049142357 1.1002508 0.96650653 0.44246122 0.38196494 1.6785075 0 -2213.3362 0.34083391 -2212.9409 0.66986112 -2212.8937 1 -2213.2757
|
||||
30 0.51368685 0.060842471 0.039205784 0.51368685 0.75179947 0.42112286 0.40449278 1.7009906 0 -2213.3364 0.33411939 -2212.9506 0.66142227 -2212.9153 1 -2213.3198
|
||||
40 0.35823734 0.045892314 0.033965264 0.35823734 0.73284549 0.41639462 0.4075633 1.7148522 0 -2213.3366 0.33138373 -2212.9538 0.65884796 -2212.9202 1 -2213.3278
|
||||
50 0.41165748 0.076994838 0.021380826 0.41165748 0.78427738 0.40229169 0.39779205 1.7632679 0 -2213.3371 0.32419234 -2212.9593 0.65452671 -2212.9348 1 -2213.3326
|
||||
60 0.076915443 0.010958664 0.016926588 0.076915443 0.75408409 0.39957497 0.39862604 1.7606518 0 -2213.3372 0.32519215 -2212.9591 0.65667393 -2212.9376 1 -2213.3362
|
||||
70 0.10481382 0.015447066 0.014548011 0.10481382 0.76748189 0.39515902 0.3946702 1.7555947 0 -2213.3372 0.32808712 -2212.9568 0.66188046 -2212.9421 1 -2213.3367
|
||||
80 0.080915257 0.008490983 0.012981317 0.080915257 0.76868863 0.39409972 0.39377313 1.7563219 0 -2213.3373 0.32892342 -2212.9557 0.6623966 -2212.9432 1 -2213.3369
|
||||
90 0.03261844 0.0036037258 0.010975647 0.03261844 0.77019393 0.39275317 0.39258035 1.7570762 0 -2213.3373 0.33001491 -2212.9544 0.66324116 -2212.9445 1 -2213.3371
|
||||
100 0.053370763 0.0072724044 0.009243639 0.053370763 0.77457554 0.39117385 0.391031 1.7582617 0 -2213.3373 0.33114311 -2212.9531 0.66427428 -2212.9461 1 -2213.3372
|
||||
Climbing replica = 3
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
100 0.77457554 0.30675535 0.009243639 0.053370763 0.77457554 0.39117385 0.391031 1.7582617 0 -2213.3373 0.33114311 -2212.9531 0.66427428 -2212.9461 1 -2213.3372
|
||||
110 0.25585774 0.10268695 0.0070464547 0.0681587 0.14797757 0.50920581 0.50909423 1.7558262 0 -2213.3374 0.31405087 -2212.9805 0.48492192 -2212.8281 1 -2213.3372
|
||||
120 0.11790673 0.046047759 0.0056305403 0.032412928 0.073256467 0.51011765 0.51007105 1.7564765 0 -2213.3374 0.28119336 -2213.0335 0.49788361 -2212.8272 1 -2213.3373
|
||||
130 0.070383648 0.012735737 0.0040321557 0.011560639 0.070383648 0.51017901 0.51016087 1.7586689 0 -2213.3374 0.25054735 -2213.0848 0.50803649 -2212.8272 1 -2213.3374
|
||||
140 0.031165303 0.0054585981 0.0037609991 0.0081879563 0.031165303 0.51010628 0.51009071 1.7588792 0 -2213.3374 0.2509652 -2213.084 0.50725262 -2212.8273 1 -2213.3374
|
||||
150 0.032102393 0.0051272026 0.0029882352 0.0078487546 0.032102393 0.51012806 0.51011832 1.7587138 0 -2213.3374 0.25247871 -2213.081 0.50452467 -2212.8273 1 -2213.3374
|
||||
153 0.0098882985 0.0021249062 0.0028642357 0.0047391334 0.0068711217 0.51010879 0.51009999 1.7588126 0 -2213.3374 0.25247357 -2213.0811 0.50451804 -2212.8273 1 -2213.3374
|
||||
@ -1,25 +0,0 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
Running on 8 partitions of processors
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.14285714 -2213.1848 0.28571429 -2212.8577 0.42857143 -2212.5353 0.57142857 -2212.3131 0.71428571 -2212.192 0.85714286 -2212.0797 1 -2211.7959
|
||||
10 1.3733952 0.28091862 0.070816258 1.3733952 0.8486803 0.56001239 0.3703372 1.585382 0 -2213.3353 0.1507806 -2213.2252 0.30063588 -2212.994 0.45029991 -2212.8095 0.59994263 -2212.7753 0.7496139 -2212.8912 0.89858029 -2213.0683 1 -2213.1457
|
||||
20 1.092582 0.20848565 0.049208846 1.092582 0.67749217 0.51312948 0.45351955 1.6893895 0 -2213.3362 0.14936576 -2213.2335 0.29517709 -2213.0109 0.44023761 -2212.8383 0.58433586 -2212.823 0.72824623 -2212.9685 0.86563155 -2213.1656 1 -2213.2765
|
||||
30 0.51394672 0.065440154 0.039324493 0.51394672 0.3958278 0.49724388 0.48072013 1.7159739 0 -2213.3364 0.14741033 -2213.2378 0.29093102 -2213.0178 0.43329455 -2212.8488 0.57560149 -2212.8391 0.71699492 -2212.9908 0.85518626 -2213.2019 1 -2213.3199
|
||||
40 0.3585576 0.049551349 0.034062896 0.3585576 0.35880033 0.49523368 0.48643307 1.7331908 0 -2213.3366 0.1468741 -2213.2401 0.28995894 -2213.0199 0.43116537 -2212.8509 0.57200904 -2212.8414 0.71172557 -2212.9933 0.85019682 -2213.2079 1 -2213.3278
|
||||
50 0.44071315 0.082631584 0.022058757 0.44071315 0.37223078 0.49368273 0.48892253 1.798835 0 -2213.3371 0.14570064 -2213.2457 0.28667681 -2213.0242 0.42410363 -2212.8534 0.55976055 -2212.8434 0.69487743 -2212.9955 0.83779975 -2213.2217 1 -2213.3324
|
||||
60 0.077895494 0.011715318 0.01696469 0.077895494 0.32663094 0.49291962 0.49197362 1.7955425 0 -2213.3372 0.1454209 -2213.2463 0.2868202 -2213.0251 0.42463425 -2212.854 0.56068056 -2212.8442 0.69668441 -2212.9982 0.84064029 -2213.2268 1 -2213.3362
|
||||
70 0.11340967 0.020267586 0.014639143 0.11200288 0.32902721 0.49268033 0.49216997 1.7893615 0 -2213.3372 0.14432947 -2213.2481 0.28644798 -2213.0271 0.42527709 -2212.8546 0.56239953 -2212.8445 0.70115891 -2213.0022 0.84751195 -2213.2328 1 -2213.3367
|
||||
80 0.059890228 0.0072324994 0.013525373 0.058536736 0.32663552 0.49254358 0.49222746 1.7897234 0 -2213.3372 0.14416888 -2213.2483 0.28619681 -2213.0275 0.42510701 -2212.8548 0.5624421 -2212.8447 0.70158835 -2213.0031 0.84785092 -2213.2336 1 -2213.3369
|
||||
90 0.046425179 0.0085878339 0.012661487 0.044701202 0.32705463 0.49239983 0.49214608 1.7902988 0 -2213.3373 0.14397996 -2213.2486 0.28591514 -2213.0281 0.42492825 -2212.8549 0.56254967 -2212.8449 0.70215415 -2213.0043 0.84829939 -2213.2344 1 -2213.337
|
||||
100 0.10492073 0.011902365 0.0086596336 0.098577447 0.33783582 0.49131393 0.49111204 1.7952617 0 -2213.3373 0.14284709 -2213.2507 0.28418505 -2213.0317 0.42398447 -2212.8559 0.5637284 -2212.846 0.70592525 -2213.0117 0.85128864 -2213.2397 1 -2213.3371
|
||||
Climbing replica = 5
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
100 0.33783582 0.13401694 0.0086596336 0.098577447 0.33783582 0.49131393 0.49111204 1.7952617 0 -2213.3373 0.14284709 -2213.2507 0.28418505 -2213.0317 0.42398447 -2212.8559 0.5637284 -2212.846 0.70592525 -2213.0117 0.85128864 -2213.2397 1 -2213.3371
|
||||
110 0.18587506 0.036451754 0.010634469 0.17023192 0.096871396 0.51011217 0.50966159 1.7980162 0 -2213.3374 0.14250254 -2213.2514 0.28367135 -2213.0327 0.42003349 -2212.8588 0.50682002 -2212.8272 0.70273624 -2213.0073 0.85172992 -2213.241 1 -2213.3369
|
||||
120 0.10027564 0.032272806 0.0066799491 0.069972769 0.04600783 0.51006637 0.50996326 1.7980446 0 -2213.3374 0.14245419 -2213.2516 0.28333857 -2213.0334 0.41656844 -2212.8616 0.50571617 -2212.8273 0.69946889 -2213.0023 0.85165952 -2213.2413 1 -2213.3373
|
||||
130 0.061140793 0.022612825 0.0051287229 0.035432028 0.023420936 0.51012054 0.51007667 1.79856 0 -2213.3374 0.14224093 -2213.252 0.28182793 -2213.0361 0.40850953 -2212.8685 0.50337537 -2212.8272 0.69184303 -2212.9904 0.85074583 -2213.2402 1 -2213.3373
|
||||
140 0.034227221 0.013436677 0.0033777969 0.012466833 0.012341194 0.51010526 0.5100916 1.7997532 0 -2213.3374 0.14115179 -2213.254 0.27552835 -2213.0474 0.39134491 -2212.8853 0.50005108 -2212.8273 0.67579228 -2212.9658 0.84597693 -2213.2336 1 -2213.3374
|
||||
150 0.031519482 0.012310467 0.003215866 0.0067823368 0.0094298698 0.51010745 0.51009621 1.799913 0 -2213.3374 0.1407836 -2213.2545 0.27442232 -2213.0493 0.39094764 -2212.8858 0.50040612 -2212.8273 0.67547004 -2212.9653 0.84498145 -2213.2322 1 -2213.3374
|
||||
160 0.02145751 0.006224623 0.0025005459 0.015465641 0.009264856 0.51010724 0.51009839 1.8012956 0 -2213.3374 0.13767881 -2213.2589 0.26720429 -2213.0621 0.38791572 -2212.8894 0.50222367 -2212.8273 0.67294161 -2212.9614 0.83875897 -2213.2236 1 -2213.3374
|
||||
170 0.066130312 0.0055647193 0.0038237308 0.038908839 0.020979589 0.51009997 0.51007791 1.8039701 0 -2213.3374 0.13100945 -2213.2676 0.25738978 -2213.0796 0.3821429 -2212.8962 0.50312597 -2212.8273 0.66833145 -2212.9546 0.83201742 -2213.2142 1 -2213.3374
|
||||
175 0.008829511 0.0032927835 0.00089755332 0.0014591785 0.0043357949 0.51009467 0.51009389 1.8039465 0 -2213.3374 0.13086052 -2213.2678 0.2573384 -2213.0797 0.38201967 -2212.8964 0.50305513 -2212.8273 0.66828977 -2212.9546 0.83216025 -2213.2144 1 -2213.3374
|
||||
@ -1,23 +0,0 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
Running on 4 partitions of processors
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.33333333 -2212.7428 0.66666667 -2212.2247 1 -2211.7959
|
||||
10 1.3693388 0.28041646 0.070738081 1.3693388 1.0855833 0.49695052 0.30796931 1.5832462 0 -2213.3353 0.35022053 -2212.92 0.69816488 -2212.8384 1 -2213.1464
|
||||
20 1.1002508 0.21873472 0.049142357 1.1002508 0.96650653 0.44246122 0.38196494 1.6785075 0 -2213.3362 0.34083391 -2212.9409 0.66986112 -2212.8937 1 -2213.2757
|
||||
30 0.51368685 0.060842471 0.039205784 0.51368685 0.75179947 0.42112286 0.40449278 1.7009906 0 -2213.3364 0.33411939 -2212.9506 0.66142227 -2212.9153 1 -2213.3198
|
||||
40 0.35823734 0.045892314 0.033965264 0.35823734 0.73284549 0.41639462 0.4075633 1.7148522 0 -2213.3366 0.33138373 -2212.9538 0.65884796 -2212.9202 1 -2213.3278
|
||||
50 0.41165748 0.076994838 0.021380826 0.41165748 0.78427738 0.40229169 0.39779205 1.7632679 0 -2213.3371 0.32419234 -2212.9593 0.65452671 -2212.9348 1 -2213.3326
|
||||
60 0.076915443 0.010958664 0.016926588 0.076915443 0.75408409 0.39957497 0.39862604 1.7606518 0 -2213.3372 0.32519215 -2212.9591 0.65667393 -2212.9376 1 -2213.3362
|
||||
70 0.10481382 0.015447066 0.014548011 0.10481382 0.76748189 0.39515902 0.3946702 1.7555947 0 -2213.3372 0.32808712 -2212.9568 0.66188046 -2212.9421 1 -2213.3367
|
||||
80 0.080915257 0.008490983 0.012981317 0.080915257 0.76868863 0.39409972 0.39377313 1.7563219 0 -2213.3373 0.32892342 -2212.9557 0.6623966 -2212.9432 1 -2213.3369
|
||||
90 0.03261844 0.0036037258 0.010975647 0.03261844 0.77019393 0.39275317 0.39258035 1.7570762 0 -2213.3373 0.33001491 -2212.9544 0.66324116 -2212.9445 1 -2213.3371
|
||||
100 0.053370763 0.0072724044 0.009243639 0.053370763 0.77457554 0.39117385 0.391031 1.7582617 0 -2213.3373 0.33114311 -2212.9531 0.66427428 -2212.9461 1 -2213.3372
|
||||
Climbing replica = 3
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
100 0.77457554 0.30675535 0.009243639 0.053370763 0.77457554 0.39117385 0.391031 1.7582617 0 -2213.3373 0.33114311 -2212.9531 0.66427428 -2212.9461 1 -2213.3372
|
||||
110 0.25585774 0.10268695 0.0070464547 0.0681587 0.14797757 0.50920581 0.50909423 1.7558262 0 -2213.3374 0.31405087 -2212.9805 0.48492192 -2212.8281 1 -2213.3372
|
||||
120 0.11790673 0.046047759 0.0056305403 0.032412928 0.073256467 0.51011765 0.51007105 1.7564765 0 -2213.3374 0.28119336 -2213.0335 0.49788361 -2212.8272 1 -2213.3373
|
||||
130 0.070383648 0.012735737 0.0040321557 0.011560639 0.070383648 0.51017901 0.51016087 1.7586689 0 -2213.3374 0.25054735 -2213.0848 0.50803649 -2212.8272 1 -2213.3374
|
||||
140 0.031165303 0.0054585981 0.0037609991 0.0081879563 0.031165303 0.51010628 0.51009071 1.7588792 0 -2213.3374 0.2509652 -2213.084 0.50725262 -2212.8273 1 -2213.3374
|
||||
150 0.032102393 0.0051272026 0.0029882352 0.0078487546 0.032102393 0.51012806 0.51011832 1.7587138 0 -2213.3374 0.25247871 -2213.081 0.50452467 -2212.8273 1 -2213.3374
|
||||
153 0.0098882985 0.0021249062 0.0028642357 0.0047391334 0.0068711217 0.51010879 0.51009999 1.7588126 0 -2213.3374 0.25247357 -2213.0811 0.50451804 -2212.8273 1 -2213.3374
|
||||
@ -1,25 +0,0 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
Running on 8 partitions of processors
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.14285714 -2213.1848 0.28571429 -2212.8577 0.42857143 -2212.5353 0.57142857 -2212.3131 0.71428571 -2212.192 0.85714286 -2212.0797 1 -2211.7959
|
||||
10 1.3733952 0.28091862 0.070816258 1.3733952 0.8486803 0.56001239 0.3703372 1.585382 0 -2213.3353 0.1507806 -2213.2252 0.30063588 -2212.994 0.45029991 -2212.8095 0.59994263 -2212.7753 0.7496139 -2212.8912 0.89858029 -2213.0683 1 -2213.1457
|
||||
20 1.092582 0.20848565 0.049208846 1.092582 0.67749217 0.51312948 0.45351955 1.6893895 0 -2213.3362 0.14936576 -2213.2335 0.29517709 -2213.0109 0.44023761 -2212.8383 0.58433586 -2212.823 0.72824623 -2212.9685 0.86563155 -2213.1656 1 -2213.2765
|
||||
30 0.51394672 0.065440154 0.039324493 0.51394672 0.3958278 0.49724388 0.48072013 1.7159739 0 -2213.3364 0.14741033 -2213.2378 0.29093102 -2213.0178 0.43329455 -2212.8488 0.57560149 -2212.8391 0.71699492 -2212.9908 0.85518626 -2213.2019 1 -2213.3199
|
||||
40 0.3585576 0.049551349 0.034062896 0.3585576 0.35880033 0.49523368 0.48643307 1.7331908 0 -2213.3366 0.1468741 -2213.2401 0.28995894 -2213.0199 0.43116537 -2212.8509 0.57200904 -2212.8414 0.71172557 -2212.9933 0.85019682 -2213.2079 1 -2213.3278
|
||||
50 0.44071315 0.082631584 0.022058757 0.44071315 0.37223078 0.49368273 0.48892253 1.798835 0 -2213.3371 0.14570064 -2213.2457 0.28667681 -2213.0242 0.42410363 -2212.8534 0.55976055 -2212.8434 0.69487743 -2212.9955 0.83779975 -2213.2217 1 -2213.3324
|
||||
60 0.077895494 0.011715318 0.01696469 0.077895494 0.32663094 0.49291962 0.49197362 1.7955425 0 -2213.3372 0.1454209 -2213.2463 0.2868202 -2213.0251 0.42463425 -2212.854 0.56068056 -2212.8442 0.69668441 -2212.9982 0.84064029 -2213.2268 1 -2213.3362
|
||||
70 0.11340967 0.020267586 0.014639143 0.11200288 0.32902721 0.49268033 0.49216997 1.7893615 0 -2213.3372 0.14432947 -2213.2481 0.28644798 -2213.0271 0.42527709 -2212.8546 0.56239953 -2212.8445 0.70115891 -2213.0022 0.84751195 -2213.2328 1 -2213.3367
|
||||
80 0.059890228 0.0072324994 0.013525373 0.058536736 0.32663552 0.49254358 0.49222746 1.7897234 0 -2213.3372 0.14416888 -2213.2483 0.28619681 -2213.0275 0.42510701 -2212.8548 0.5624421 -2212.8447 0.70158835 -2213.0031 0.84785092 -2213.2336 1 -2213.3369
|
||||
90 0.046425179 0.0085878339 0.012661487 0.044701202 0.32705463 0.49239983 0.49214608 1.7902988 0 -2213.3373 0.14397996 -2213.2486 0.28591514 -2213.0281 0.42492825 -2212.8549 0.56254967 -2212.8449 0.70215415 -2213.0043 0.84829939 -2213.2344 1 -2213.337
|
||||
100 0.10492073 0.011902365 0.0086596336 0.098577447 0.33783582 0.49131393 0.49111204 1.7952617 0 -2213.3373 0.14284709 -2213.2507 0.28418505 -2213.0317 0.42398447 -2212.8559 0.5637284 -2212.846 0.70592525 -2213.0117 0.85128864 -2213.2397 1 -2213.3371
|
||||
Climbing replica = 5
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
100 0.33783582 0.13401694 0.0086596336 0.098577447 0.33783582 0.49131393 0.49111204 1.7952617 0 -2213.3373 0.14284709 -2213.2507 0.28418505 -2213.0317 0.42398447 -2212.8559 0.5637284 -2212.846 0.70592525 -2213.0117 0.85128864 -2213.2397 1 -2213.3371
|
||||
110 0.18587506 0.036451754 0.010634469 0.17023192 0.096871396 0.51011217 0.50966159 1.7980162 0 -2213.3374 0.14250254 -2213.2514 0.28367135 -2213.0327 0.42003349 -2212.8588 0.50682002 -2212.8272 0.70273624 -2213.0073 0.85172992 -2213.241 1 -2213.3369
|
||||
120 0.10027564 0.032272806 0.0066799491 0.069972769 0.04600783 0.51006637 0.50996326 1.7980446 0 -2213.3374 0.14245419 -2213.2516 0.28333857 -2213.0334 0.41656844 -2212.8616 0.50571617 -2212.8273 0.69946889 -2213.0023 0.85165952 -2213.2413 1 -2213.3373
|
||||
130 0.061140793 0.022612825 0.0051287229 0.035432028 0.023420936 0.51012054 0.51007667 1.79856 0 -2213.3374 0.14224093 -2213.252 0.28182793 -2213.0361 0.40850953 -2212.8685 0.50337537 -2212.8272 0.69184303 -2212.9904 0.85074583 -2213.2402 1 -2213.3373
|
||||
140 0.034227221 0.013436677 0.0033777969 0.012466833 0.012341194 0.51010526 0.5100916 1.7997532 0 -2213.3374 0.14115179 -2213.254 0.27552835 -2213.0474 0.39134491 -2212.8853 0.50005108 -2212.8273 0.67579228 -2212.9658 0.84597693 -2213.2336 1 -2213.3374
|
||||
150 0.031519482 0.012310467 0.003215866 0.0067823368 0.0094298698 0.51010745 0.51009621 1.799913 0 -2213.3374 0.1407836 -2213.2545 0.27442232 -2213.0493 0.39094764 -2212.8858 0.50040612 -2212.8273 0.67547004 -2212.9653 0.84498145 -2213.2322 1 -2213.3374
|
||||
160 0.02145751 0.006224623 0.0025005459 0.015465641 0.009264856 0.51010724 0.51009839 1.8012956 0 -2213.3374 0.13767881 -2213.2589 0.26720429 -2213.0621 0.38791572 -2212.8894 0.50222367 -2212.8273 0.67294161 -2212.9614 0.83875897 -2213.2236 1 -2213.3374
|
||||
170 0.066130312 0.0055647193 0.0038237308 0.038908839 0.020979589 0.51009997 0.51007791 1.8039701 0 -2213.3374 0.13100945 -2213.2676 0.25738978 -2213.0796 0.3821429 -2212.8962 0.50312597 -2212.8273 0.66833145 -2212.9546 0.83201742 -2213.2142 1 -2213.3374
|
||||
175 0.008829511 0.0032927835 0.00089755332 0.0014591785 0.0043357949 0.51009467 0.51009389 1.8039465 0 -2213.3374 0.13086052 -2213.2678 0.2573384 -2213.0797 0.38201967 -2212.8964 0.50305513 -2212.8273 0.66828977 -2212.9546 0.83216025 -2213.2144 1 -2213.3374
|
||||
@ -1,18 +0,0 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
Running on 4 partitions of processors
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.33333333 -2212.7428 0.66666667 -2212.2247 1 -2211.7959
|
||||
10 0.24005275 0.036502104 0.036483049 0.24005275 0.68351722 0.42916118 0.41794425 1.6989349 0 -2213.3365 0.32909183 -2212.9587 0.65386736 -2212.9073 1 -2213.3253
|
||||
20 0.07940898 0.016398055 0.024706844 0.07940898 0.71637784 0.41387872 0.41157886 1.7343662 0 -2213.3369 0.32478734 -2212.9621 0.65348766 -2212.923 1 -2213.3346
|
||||
30 0.094973707 0.0083631681 0.015145947 0.035267404 0.7535772 0.40072717 0.40024605 1.7504612 0 -2213.3372 0.32705584 -2212.9584 0.65894506 -2212.9365 1 -2213.3367
|
||||
40 0.027727472 0.0044528145 0.011618173 0.022562656 0.76133752 0.39614635 0.39591731 1.7547519 0 -2213.3373 0.32873163 -2212.9562 0.66124255 -2212.9411 1 -2213.337
|
||||
50 0.01942935 0.0030110281 0.0087135562 0.015391975 0.76952681 0.39274846 0.3926388 1.7578616 0 -2213.3373 0.33022595 -2212.9543 0.66307279 -2212.9446 1 -2213.3372
|
||||
60 0.019000226 0.0016228054 0.0053426183 0.0086165952 0.77759608 0.3893686 0.38933362 1.7610433 0 -2213.3374 0.33187548 -2212.9523 0.66497618 -2212.948 1 -2213.3373
|
||||
63 0.0097473558 0.0012728697 0.004778276 0.0076133796 0.7786505 0.38888835 0.38886103 1.7615288 0 -2213.3374 0.33212079 -2212.952 0.66525353 -2212.9485 1 -2213.3373
|
||||
Climbing replica = 3
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
63 0.7786505 0.31085887 0.004778276 0.0076133796 0.7786505 0.38888835 0.38886103 1.7615288 0 -2213.3374 0.33212079 -2212.952 0.66525353 -2212.9485 1 -2213.3373
|
||||
73 0.098492019 0.033618082 0.0027887232 0.0042741347 0.036396293 0.51024836 0.51023981 1.7607191 0 -2213.3374 0.27571995 -2213.0417 0.50430689 -2212.8271 1 -2213.3374
|
||||
83 0.032231558 0.012626629 0.0020833883 0.0031571731 0.010051365 0.51014599 0.51014135 1.7602543 0 -2213.3374 0.26039027 -2213.0673 0.5035489 -2212.8272 1 -2213.3374
|
||||
93 0.010620711 0.0034681655 0.0014722232 0.0022089665 0.0056709673 0.5101128 0.51011054 1.7601229 0 -2213.3374 0.25434046 -2213.0777 0.50383318 -2212.8273 1 -2213.3374
|
||||
94 0.0096723674 0.0031191785 0.0014334811 0.002149467 0.0054516532 0.51011153 0.51010939 1.7601211 0 -2213.3374 0.25413802 -2213.078 0.50385902 -2212.8273 1 -2213.3374
|
||||
@ -1,21 +0,0 @@
|
||||
LAMMPS (09 Jan 2020)
|
||||
Running on 8 partitions of processors
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.14285714 -2213.1848 0.28571429 -2212.8577 0.42857143 -2212.5353 0.57142857 -2212.3131 0.71428571 -2212.192 0.85714286 -2212.0797 1 -2211.7959
|
||||
10 0.45237221 0.062369106 0.043713415 0.45237221 0.33984237 0.50434364 0.47974444 1.681593 0 -2213.3362 0.145972 -2213.2393 0.28963267 -2213.0224 0.43234899 -2212.8512 0.57436617 -2212.8319 0.71564291 -2212.9699 0.85294239 -2213.1766 1 -2213.3116
|
||||
20 0.17466055 0.019608542 0.027733064 0.16054263 0.29142661 0.49877454 0.49547267 1.7524163 0 -2213.3369 0.14387205 -2213.2456 0.28439667 -2213.0291 0.42233932 -2212.8573 0.5588361 -2212.8381 0.69513708 -2212.9781 0.83702043 -2213.2011 1 -2213.3336
|
||||
30 0.045422642 0.010354266 0.01818213 0.045422642 0.28112975 0.49759387 0.49675173 1.7746784 0 -2213.3371 0.14290957 -2213.2488 0.28281709 -2213.0326 0.41989281 -2212.859 0.55582211 -2212.8395 0.69368801 -2212.9853 0.83973606 -2213.2161 1 -2213.3363
|
||||
40 0.038021578 0.0077863453 0.013142053 0.027303941 0.28657705 0.49667648 0.49635337 1.7848045 0 -2213.3372 0.1420496 -2213.2509 0.28169834 -2213.0351 0.41895631 -2212.8598 0.55576002 -2212.8406 0.69554601 -2212.9918 0.84293215 -2213.2247 1 -2213.3369
|
||||
50 0.023478387 0.0050438726 0.0094370881 0.017117841 0.2948129 0.4956627 0.49552819 1.7913648 0 -2213.3373 0.14130551 -2213.2524 0.28080367 -2213.0371 0.41862494 -2212.8601 0.55666336 -2212.8417 0.69796419 -2212.9977 0.84561062 -2213.2308 1 -2213.3372
|
||||
60 0.015568349 0.0036585595 0.0065356733 0.010880239 0.30476692 0.49454143 0.49448589 1.7961707 0 -2213.3374 0.14069048 -2213.2537 0.28018046 -2213.0385 0.41875119 -2212.86 0.55806463 -2212.8428 0.70047903 -2213.0032 0.84789117 -2213.2356 1 -2213.3373
|
||||
70 0.011117037 0.002930771 0.0046665969 0.0074340459 0.31343722 0.4935777 0.49355166 1.7991441 0 -2213.3374 0.14033265 -2213.2544 0.27992696 -2213.0392 0.41915513 -2212.8596 0.55940642 -2212.8438 0.70245129 -2213.0073 0.8494878 -2213.2387 1 -2213.3373
|
||||
77 0.0095031741 0.0025470028 0.0037787977 0.0059130847 0.31843202 0.4930196 0.49300314 1.8005357 0 -2213.3374 0.14019726 -2213.2547 0.27989276 -2213.0394 0.41949004 -2212.8594 0.56021118 -2212.8444 0.7035183 -2213.0094 0.85030235 -2213.2402 1 -2213.3374
|
||||
Climbing replica = 5
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
77 0.31843202 0.12858086 0.0037787977 0.0059130847 0.31843202 0.4930196 0.49300314 1.8005357 0 -2213.3374 0.14019726 -2213.2547 0.27989276 -2213.0394 0.41949004 -2212.8594 0.56021118 -2212.8444 0.7035183 -2213.0094 0.85030235 -2213.2402 1 -2213.3374
|
||||
87 0.068485358 0.020416571 0.0025906821 0.0039654836 0.024981085 0.51001438 0.51000702 1.8017658 0 -2213.3374 0.13988537 -2213.2554 0.2781578 -2213.0427 0.40602784 -2212.8709 0.50551349 -2212.8274 0.69111931 -2212.99 0.8499171 -2213.2398 1 -2213.3374
|
||||
97 0.031476072 0.0123593 0.0020332076 0.0030835531 0.0070061038 0.51009654 0.51009211 1.8020357 0 -2213.3374 0.13898543 -2213.2569 0.27381812 -2213.0504 0.39685543 -2212.8798 0.50256086 -2212.8273 0.68246582 -2212.9764 0.84621512 -2213.2346 1 -2213.3374
|
||||
107 0.028460125 0.0067640875 0.0014194664 0.0021303377 0.0026454458 0.51009858 0.51009648 1.8028 0 -2213.3374 0.13646 -2213.2604 0.26764336 -2213.0614 0.38930317 -2212.8879 0.50193579 -2212.8273 0.67546861 -2212.9656 0.8411568 -2213.2275 1 -2213.3374
|
||||
117 0.014824889 0.0055517464 0.0010985753 0.0016392459 0.0019892141 0.51009713 0.51009589 1.8033322 0 -2213.3374 0.13447899 -2213.263 0.26412103 -2213.0676 0.38617147 -2212.8914 0.5020058 -2212.8273 0.67278941 -2212.9615 0.83870093 -2213.224 1 -2213.3374
|
||||
127 0.011626205 0.00404434 0.00078110388 0.0011582058 0.0014475679 0.51009594 0.51009533 1.8039369 0 -2213.3374 0.13219331 -2213.266 0.26054642 -2213.074 0.38339139 -2212.8946 0.50214085 -2212.8273 0.67071709 -2212.9584 0.83665693 -2213.2211 1 -2213.3374
|
||||
132 0.0089531814 0.0035807918 0.00069218572 0.0010244011 0.0012955882 0.51009566 0.51009518 1.8041186 0 -2213.3374 0.13150535 -2213.2669 0.2595308 -2213.0758 0.38264847 -2212.8955 0.50218195 -2212.8273 0.67024326 -2212.9576 0.83617539 -2213.2204 1 -2213.3374
|
||||
184
examples/fire/log.10Jan22.abcfire.g++.1
Normal file
184
examples/fire/log.10Jan22.abcfire.g++.1
Normal file
@ -0,0 +1,184 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
#dump 1 all atom 100 dump.min
|
||||
|
||||
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 4
|
||||
|
||||
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 4
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 22 22 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.461717 0 2.532033 5.0190509
|
||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||
500 3.3136052 -0.77935263 0 2.5301106 15.833296
|
||||
600 3.3888915 -0.85213743 0 2.532518 15.162759
|
||||
700 3.2123675 -0.67642318 0 2.5319289 16.310565
|
||||
800 3.3016275 -0.76569171 0 2.5318087 15.639335
|
||||
900 3.4639203 -0.92788002 0 2.5317104 14.765912
|
||||
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
|
||||
Loop time of 0.172395 on 1 procs for 1000 steps with 800 atoms
|
||||
|
||||
Performance: 2505867.602 tau/day, 5800.619 timesteps/s, 4.640 Matom-step/s
|
||||
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.10815 | 0.10815 | 0.10815 | 0.0 | 62.73
|
||||
Neigh | 0.043896 | 0.043896 | 0.043896 | 0.0 | 25.46
|
||||
Comm | 0.0042721 | 0.0042721 | 0.0042721 | 0.0 | 2.48
|
||||
Output | 0.00019556 | 0.00019556 | 0.00019556 | 0.0 | 0.11
|
||||
Modify | 0.01115 | 0.01115 | 0.01115 | 0.0 | 6.47
|
||||
Other | | 0.004733 | | | 2.75
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 317 ave 317 max 317 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7743 ave 7743 max 7743 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7743
|
||||
Ave neighs/atom = 9.67875
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
#dump_modify 1 every 25
|
||||
|
||||
thermo 50
|
||||
min_style fire
|
||||
min_modify abcfire yes
|
||||
minimize 0.0 1.0e-6 10000 10000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Parameters for fire:
|
||||
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
|
||||
0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes yes
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 0 -0.79078181 0 -0.79078181 12.79527
|
||||
1050 0.12885089 -2.7547333 0 -2.6260434 -0.58657679
|
||||
1100 0.0044947397 -2.8504318 0 -2.8459427 -1.2040521
|
||||
1150 0.0044070292 -2.8704731 0 -2.8660716 -1.2070053
|
||||
1200 0.0018575641 -2.8735121 0 -2.8716568 -1.176698
|
||||
1250 0.00043325425 -2.8771925 0 -2.8767598 -1.1479657
|
||||
1300 6.6459477e-05 -2.8830961 0 -2.8830298 -1.196604
|
||||
1350 0.00029493246 -2.8852691 0 -2.8849745 -1.183988
|
||||
1400 0.001410743 -2.8886472 0 -2.8872382 -1.200871
|
||||
1450 9.8502921e-06 -2.8923193 0 -2.8923095 -1.2101838
|
||||
1500 0.00015211361 -2.8946314 0 -2.8944795 -1.1844716
|
||||
1550 2.722907e-05 -2.8951035 0 -2.8950763 -1.1701906
|
||||
1600 0.00027733288 -2.8956015 0 -2.8953245 -1.1535079
|
||||
1650 0.0001195085 -2.8981244 0 -2.898005 -1.1359629
|
||||
1700 2.0103475e-05 -2.8982624 0 -2.8982423 -1.1362676
|
||||
1750 0.00079146951 -2.8991642 0 -2.8983737 -1.1359948
|
||||
1800 0.0019154863 -2.9025223 0 -2.9006092 -1.1169731
|
||||
1850 0.00015395092 -2.9043595 0 -2.9042057 -1.0788583
|
||||
1900 0.00017877373 -2.9050129 0 -2.9048344 -1.0432252
|
||||
1950 0.00028411566 -2.9055674 0 -2.9052836 -1.0029649
|
||||
2000 0.00044479686 -2.9080586 0 -2.9076144 -0.96177333
|
||||
2050 0.00083795436 -2.9094208 0 -2.9085839 -0.96875774
|
||||
2100 0.00043765617 -2.9172911 0 -2.916854 -0.90701384
|
||||
2150 4.2261885e-05 -2.9177659 0 -2.9177237 -0.89185106
|
||||
2200 0.00024876531 -2.9183406 0 -2.9180922 -0.89480457
|
||||
2250 0.00071145644 -2.9198824 0 -2.9191718 -0.95960849
|
||||
2300 0.00010242734 -2.9203034 0 -2.9202011 -0.96557939
|
||||
2350 2.4600984e-06 -2.920387 0 -2.9203845 -0.96625826
|
||||
2400 1.9723449e-06 -2.9203927 0 -2.9203907 -0.96776227
|
||||
2450 3.4251396e-08 -2.9203987 0 -2.9203986 -0.96756588
|
||||
2500 2.6451041e-08 -2.9203988 0 -2.9203988 -0.96730501
|
||||
2550 4.8132463e-09 -2.9203989 0 -2.9203989 -0.96720532
|
||||
2600 1.22054e-09 -2.9203989 0 -2.9203989 -0.96716284
|
||||
2650 3.5692848e-12 -2.9203989 0 -2.9203989 -0.96713932
|
||||
2700 2.0969481e-13 -2.9203989 0 -2.9203989 -0.96713931
|
||||
2750 2.3064673e-13 -2.9203989 0 -2.9203989 -0.96713921
|
||||
2800 3.3134873e-14 -2.9203989 0 -2.9203989 -0.96713919
|
||||
2841 1.8979149e-15 -2.9203989 0 -2.9203989 -0.96713921
|
||||
Loop time of 0.318089 on 1 procs for 1841 steps with 800 atoms
|
||||
|
||||
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = force tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.790781812776473 -2.9203988786978 -2.9203988786978
|
||||
Force two-norm initial, final = 1905.4669 9.9422701e-07
|
||||
Force max component initial, final = 343.39191 4.0821752e-07
|
||||
Final line search alpha, max atom move = 0 0
|
||||
Iterations, force evaluations = 1841 1841
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.24724 | 0.24724 | 0.24724 | 0.0 | 77.73
|
||||
Neigh | 0.017629 | 0.017629 | 0.017629 | 0.0 | 5.54
|
||||
Comm | 0.0045236 | 0.0045236 | 0.0045236 | 0.0 | 1.42
|
||||
Output | 0.00039961 | 0.00039961 | 0.00039961 | 0.0 | 0.13
|
||||
Modify | 0.0032022 | 0.0032022 | 0.0032022 | 0.0 | 1.01
|
||||
Other | | 0.0451 | | | 14.18
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 322 ave 322 max 322 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 6980 ave 6980 max 6980 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 6980
|
||||
Ave neighs/atom = 8.725
|
||||
Neighbor list builds = 88
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
176
examples/fire/log.10Jan22.abcfire.g++.4
Normal file
176
examples/fire/log.10Jan22.abcfire.g++.4
Normal file
@ -0,0 +1,176 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
#dump 1 all atom 100 dump.min
|
||||
|
||||
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 4
|
||||
|
||||
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 4
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 22 22 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.05 | 3.05 | 3.05 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.461717 0 2.532033 5.0190509
|
||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||
500 3.3136053 -0.77935264 0 2.5301106 15.833296
|
||||
600 3.3888915 -0.85213737 0 2.532518 15.162759
|
||||
700 3.2123636 -0.67641846 0 2.5319297 16.31059
|
||||
800 3.3016408 -0.76570603 0 2.5318077 15.639259
|
||||
900 3.4621697 -0.92610292 0 2.5317391 14.773473
|
||||
1000 3.3058424 -0.77076863 0 2.5309414 15.708171
|
||||
Loop time of 0.0646371 on 4 procs for 1000 steps with 800 atoms
|
||||
|
||||
Performance: 6683472.816 tau/day, 15471.002 timesteps/s, 12.377 Matom-step/s
|
||||
98.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.025847 | 0.029793 | 0.033603 | 2.0 | 46.09
|
||||
Neigh | 0.011493 | 0.012469 | 0.013579 | 0.8 | 19.29
|
||||
Comm | 0.010023 | 0.01505 | 0.020056 | 3.7 | 23.28
|
||||
Output | 0.00015319 | 0.00016313 | 0.00019165 | 0.0 | 0.25
|
||||
Modify | 0.0026351 | 0.0031524 | 0.003629 | 0.8 | 4.88
|
||||
Other | | 0.00401 | | | 6.20
|
||||
|
||||
Nlocal: 200 ave 202 max 196 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 2 1
|
||||
Nghost: 170.25 ave 174 max 167 min
|
||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||
Neighs: 1934.75 ave 1972 max 1873 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||
|
||||
Total # of neighbors = 7739
|
||||
Ave neighs/atom = 9.67375
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
#dump_modify 1 every 25
|
||||
|
||||
thermo 50
|
||||
min_style fire
|
||||
min_modify abcfire yes
|
||||
minimize 0.0 1.0e-6 10000 10000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Parameters for fire:
|
||||
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
|
||||
0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes yes
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.05 | 3.05 | 3.05 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 0 -0.77076863 0 -0.77076863 12.920868
|
||||
1050 0.26465055 -2.744684 0 -2.4803643 -0.39570248
|
||||
1100 0.0053281611 -2.8502722 0 -2.8449507 -1.1606738
|
||||
1150 0.002637222 -2.8654223 0 -2.8627883 -1.1411703
|
||||
1200 0.0015789154 -2.8746856 0 -2.8731087 -1.1937385
|
||||
1250 0.0023766806 -2.8834318 0 -2.881058 -1.2198605
|
||||
1300 0.0015336981 -2.8866039 0 -2.8850721 -1.2109933
|
||||
1350 0.00015176903 -2.8875392 0 -2.8873876 -1.1828491
|
||||
1400 5.4773086e-05 -2.8889487 0 -2.888894 -1.1862371
|
||||
1450 0.00053301301 -2.8902054 0 -2.8896731 -1.1853663
|
||||
1500 0.00043943501 -2.8918542 0 -2.8914153 -1.1866339
|
||||
1550 0.00017475417 -2.8932154 0 -2.8930409 -1.1558527
|
||||
1600 0.00024353417 -2.894443 0 -2.8941998 -1.1136613
|
||||
1650 0.00017834227 -2.8949055 0 -2.8947274 -1.1195939
|
||||
1700 3.5296972e-05 -2.8958079 0 -2.8957726 -1.1083821
|
||||
1750 1.6993885e-05 -2.8958857 0 -2.8958688 -1.0943023
|
||||
1800 2.5238245e-05 -2.8959335 0 -2.8959083 -1.0709636
|
||||
1850 1.7799055e-05 -2.895965 0 -2.8959472 -1.0446985
|
||||
1900 1.4910361e-06 -2.8959814 0 -2.8959799 -1.0288082
|
||||
1950 1.124192e-07 -2.8959821 0 -2.8959819 -1.0288506
|
||||
2000 1.6398923e-08 -2.8959823 0 -2.8959823 -1.0291257
|
||||
2050 2.976319e-09 -2.8959823 0 -2.8959823 -1.029309
|
||||
2100 3.5339898e-10 -2.8959823 0 -2.8959823 -1.0293985
|
||||
2150 2.3914385e-11 -2.8959823 0 -2.8959823 -1.0294339
|
||||
2200 1.1908291e-11 -2.8959823 0 -2.8959823 -1.0294308
|
||||
2250 3.0756423e-13 -2.8959823 0 -2.8959823 -1.029421
|
||||
2300 8.3597611e-14 -2.8959823 0 -2.8959823 -1.0294217
|
||||
2350 6.469418e-14 -2.8959823 0 -2.8959823 -1.0294225
|
||||
2400 2.4505141e-14 -2.8959823 0 -2.8959823 -1.0294232
|
||||
2447 5.0725805e-19 -2.8959823 0 -2.8959823 -1.0294236
|
||||
Loop time of 0.0812611 on 4 procs for 1447 steps with 800 atoms
|
||||
|
||||
99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = force tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.770768629298115 -2.89598229843579 -2.89598229843579
|
||||
Force two-norm initial, final = 1950.9513 3.023984e-07
|
||||
Force max component initial, final = 374.09844 6.9177905e-08
|
||||
Final line search alpha, max atom move = 0 0
|
||||
Iterations, force evaluations = 1447 1447
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.047767 | 0.049063 | 0.050108 | 0.4 | 60.38
|
||||
Neigh | 0.0029093 | 0.0030447 | 0.0031084 | 0.1 | 3.75
|
||||
Comm | 0.009965 | 0.011049 | 0.012354 | 0.9 | 13.60
|
||||
Output | 0.00027427 | 0.00029437 | 0.00034693 | 0.0 | 0.36
|
||||
Modify | 0.00057328 | 0.00059286 | 0.00061004 | 0.0 | 0.73
|
||||
Other | | 0.01722 | | | 21.19
|
||||
|
||||
Nlocal: 200 ave 204 max 196 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Nghost: 170.75 ave 175 max 167 min
|
||||
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||
Neighs: 1751 ave 1813 max 1655 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||
|
||||
Total # of neighbors = 7004
|
||||
Ave neighs/atom = 8.755
|
||||
Neighbor list builds = 60
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
261
examples/fire/log.10Jan22.abcfire_mod.g++.1
Normal file
261
examples/fire/log.10Jan22.abcfire_mod.g++.1
Normal file
@ -0,0 +1,261 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
#dump 1 all atom 100 dump.min
|
||||
|
||||
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 4
|
||||
|
||||
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 4
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 22 22 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.461717 0 2.532033 5.0190509
|
||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||
500 3.3136052 -0.77935263 0 2.5301106 15.833296
|
||||
600 3.3888915 -0.85213743 0 2.532518 15.162759
|
||||
700 3.2123675 -0.67642318 0 2.5319289 16.310565
|
||||
800 3.3016275 -0.76569171 0 2.5318087 15.639335
|
||||
900 3.4639203 -0.92788002 0 2.5317104 14.765912
|
||||
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
|
||||
Loop time of 0.166893 on 1 procs for 1000 steps with 800 atoms
|
||||
|
||||
Performance: 2588487.242 tau/day, 5991.869 timesteps/s, 4.793 Matom-step/s
|
||||
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.10582 | 0.10582 | 0.10582 | 0.0 | 63.41
|
||||
Neigh | 0.043001 | 0.043001 | 0.043001 | 0.0 | 25.77
|
||||
Comm | 0.0040041 | 0.0040041 | 0.0040041 | 0.0 | 2.40
|
||||
Output | 0.00016948 | 0.00016948 | 0.00016948 | 0.0 | 0.10
|
||||
Modify | 0.0096687 | 0.0096687 | 0.0096687 | 0.0 | 5.79
|
||||
Other | | 0.004228 | | | 2.53
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 317 ave 317 max 317 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7743 ave 7743 max 7743 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7743
|
||||
Ave neighs/atom = 9.67875
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
#dump_modify 1 every 25
|
||||
|
||||
thermo 50
|
||||
min_style fire
|
||||
min_modify alpha0 0.10 integrator verlet abcfire yes
|
||||
minimize 0.0 1.0e-6 10000 10000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Parameters for fire:
|
||||
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
|
||||
0.1 20 1.1 0.5 0.1 0.99 10 0.02 verlet yes yes
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 0 -0.79078181 0 -0.79078181 12.79527
|
||||
1050 0.0004554515 -2.569816 0 -2.5693611 0.69762484
|
||||
1100 90.541345 -2.6822406 0 87.745928 76.197051
|
||||
1150 44.169164 -2.7068348 0 41.407118 36.899449
|
||||
1200 0.003485079 -2.7165472 0 -2.7130665 -0.4095248
|
||||
1250 2.4650835 -2.7265952 0 -0.26459308 1.5931365
|
||||
1300 0.35210394 -2.7682357 0 -2.4165719 -0.48270043
|
||||
1350 0.00012517804 -2.7883674 0 -2.7882424 -0.94123515
|
||||
1400 233.8066 -2.8054986 0 230.70884 196.07122
|
||||
1450 10.983025 -2.8129492 0 8.1563467 8.152196
|
||||
1500 250.2756 -2.8223993 0 247.14035 209.88139
|
||||
1550 81.897836 -2.8319369 0 78.963527 67.897907
|
||||
1600 7.8808558 -2.8357733 0 5.0352314 5.4807566
|
||||
1650 0.00039656915 -2.8411915 0 -2.8407954 -1.165774
|
||||
1700 2.9769167e-05 -2.8452421 0 -2.8452123 -1.1789988
|
||||
1750 14.410476 -2.846574 0 11.545889 10.961628
|
||||
1800 0.083314933 -2.8482232 0 -2.7650125 -1.1258492
|
||||
1850 0.02099523 -2.8525723 0 -2.8316033 -1.1787302
|
||||
1900 5.2810388e-10 -2.8582219 0 -2.8582219 -1.1819824
|
||||
1950 2.3464022 -2.8602154 0 -0.51674623 0.79261309
|
||||
2000 9.4679401e-08 -2.8605031 0 -2.860503 -1.1842713
|
||||
2050 4.6116247e-10 -2.8624757 0 -2.8624757 -1.1649396
|
||||
2100 0.0015115924 -2.8629761 0 -2.8614664 -1.1642357
|
||||
2150 14.371976 -2.8646498 0 11.489362 10.984667
|
||||
2200 5.8389843e-10 -2.8668356 0 -2.8668356 -1.1004223
|
||||
2250 21.622718 -2.8678081 0 18.727882 17.127165
|
||||
2300 3.860564e-05 -2.8682687 0 -2.8682301 -1.1078793
|
||||
2350 0.24173303 -2.868518 0 -2.6270872 -0.90174117
|
||||
2400 3.8656052e-07 -2.8691329 0 -2.8691325 -1.1031647
|
||||
2450 3.9366622 -2.8695913 0 1.0621501 2.2147081
|
||||
2500 0.022963713 -2.8755792 0 -2.8526442 -1.0670501
|
||||
2550 6.1988982e-06 -2.8767472 0 -2.876741 -1.0883259
|
||||
2600 0.02148881 -2.8769005 0 -2.8554386 -1.0710014
|
||||
2650 4.8574349e-07 -2.8780654 0 -2.8780649 -1.0816997
|
||||
2700 0.00013764708 -2.8800022 0 -2.8798648 -1.0752468
|
||||
2750 0.00034250728 -2.8802974 0 -2.8799553 -1.0782172
|
||||
2800 0.0010019018 -2.8804498 0 -2.8794492 -1.0792345
|
||||
2850 1.6387979 -2.88193 0 -1.2451806 0.29764762
|
||||
2900 0.15586656 -2.8821031 0 -2.7264314 -0.95353562
|
||||
2950 0.0051886115 -2.8822164 0 -2.8770343 -1.0806227
|
||||
3000 0.065711101 -2.8836747 0 -2.8180458 -1.0185003
|
||||
3050 2.3733043 -2.8841505 0 -0.51381284 0.92051613
|
||||
3100 0.00010861648 -2.8843139 0 -2.8842054 -1.0808802
|
||||
3150 0.0025799847 -2.8843607 0 -2.8817839 -1.0787032
|
||||
3200 0.028069265 -2.8844107 0 -2.8563765 -1.0571069
|
||||
3250 0.15236756 -2.8844651 0 -2.732288 -0.95202106
|
||||
3300 0.056765734 -2.8847982 0 -2.8281034 -1.0243823
|
||||
3350 1.6697788e-06 -2.8849091 0 -2.8849075 -1.0744821
|
||||
3400 0.099081507 -2.8855962 0 -2.7866385 -0.98097043
|
||||
3450 0.8730143 -2.8856674 0 -2.0137444 -0.3303179
|
||||
3500 5.7246561 -2.8869038 0 2.8305965 3.7482345
|
||||
3550 0.25292926 -2.8870808 0 -2.6344677 -0.86462818
|
||||
3600 9.8400628e-08 -2.8872572 0 -2.8872571 -1.0717246
|
||||
3650 0.028716461 -2.8873281 0 -2.8586475 -1.049985
|
||||
3700 1.2936376e-05 -2.8901468 0 -2.8901339 -1.0953503
|
||||
3750 0.76105496 -2.891569 0 -2.1314653 -0.46320269
|
||||
3800 2.2159475 -2.8931661 0 -0.67998849 0.75689545
|
||||
3850 1.0625469e-09 -2.8948614 0 -2.8948614 -1.1189996
|
||||
3900 0.00044686636 -2.8951434 0 -2.8946971 -1.1203775
|
||||
3950 0.091634722 -2.8953488 0 -2.8038286 -1.0444363
|
||||
4000 0.011522166 -2.8966519 0 -2.8851441 -1.1050809
|
||||
4050 2.4260338 -2.8970553 0 -0.47405406 0.92850083
|
||||
4100 0.00039268561 -2.897271 0 -2.8968789 -1.1081093
|
||||
4150 1.3859347 -2.8973323 0 -1.51313 0.059750963
|
||||
4200 0.60321069 -2.8977233 0 -2.2952667 -0.59629023
|
||||
4250 0.00023846511 -2.8977861 0 -2.897548 -1.1029029
|
||||
4300 7.0109194e-07 -2.8978407 0 -2.89784 -1.0958506
|
||||
4350 1.2326495e-09 -2.8978515 0 -2.8978515 -1.0961056
|
||||
4400 0.022316151 -2.8978542 0 -2.875566 -1.0772002
|
||||
4450 2.5727347e-06 -2.8979066 0 -2.8979041 -1.0889556
|
||||
4500 0.094169414 -2.8979381 0 -2.8038864 -1.0154458
|
||||
4550 0.26552397 -2.8979988 0 -2.6328067 -0.86892601
|
||||
4600 0.011187315 -2.898033 0 -2.8868596 -1.0794723
|
||||
4650 9.9875432e-08 -2.8980768 0 -2.8980767 -1.0930915
|
||||
4700 0.018225107 -2.8982643 0 -2.880062 -1.078201
|
||||
4750 3.9678603e-06 -2.8983607 0 -2.8983568 -1.0929914
|
||||
4800 0.013625532 -2.8983807 0 -2.8847722 -1.0813159
|
||||
4850 1.7303443e-05 -2.8984064 0 -2.8983891 -1.0909141
|
||||
4900 1.1829982e-06 -2.8984107 0 -2.8984095 -1.0905802
|
||||
4950 6.0640305e-08 -2.8984113 0 -2.8984113 -1.090554
|
||||
5000 0.031659703 -2.8984135 0 -2.8667934 -1.0635359
|
||||
5050 0.0067681041 -2.8984196 0 -2.8916599 -1.0834212
|
||||
5100 0.00034085899 -2.8984214 0 -2.898081 -1.0889562
|
||||
5150 0.00067759388 -2.8984216 0 -2.8977448 -1.0886299
|
||||
5200 7.4731807e-11 -2.8984224 0 -2.8984224 -1.0890004
|
||||
5250 0.0030851483 -2.8984227 0 -2.8953414 -1.0865722
|
||||
5300 0.0026912591 -2.8984228 0 -2.8957349 -1.0869258
|
||||
5350 5.9562353e-06 -2.898423 0 -2.8984171 -1.0890336
|
||||
5400 6.0780977e-14 -2.8984231 0 -2.8984231 -1.0890581
|
||||
5450 4.6516292e-11 -2.8984232 0 -2.8984232 -1.0891744
|
||||
5500 1.3877578e-08 -2.8984235 0 -2.8984234 -1.0895015
|
||||
5550 3.5660488e-07 -2.8984235 0 -2.8984231 -1.0894977
|
||||
5600 0.00013927058 -2.8984235 0 -2.8982844 -1.0893691
|
||||
5650 4.839198e-08 -2.8984235 0 -2.8984234 -1.0894672
|
||||
5700 9.618225e-06 -2.8984235 0 -2.8984139 -1.0894733
|
||||
5750 2.9110708e-08 -2.8984235 0 -2.8984235 -1.0894786
|
||||
5800 4.4736995e-16 -2.8984235 0 -2.8984235 -1.0894761
|
||||
5850 1.3593615e-05 -2.8984235 0 -2.8984099 -1.0894637
|
||||
5900 3.5191252e-09 -2.8984235 0 -2.8984235 -1.0894876
|
||||
5950 9.4401771e-10 -2.8984235 0 -2.8984235 -1.0894861
|
||||
6000 1.7361569e-06 -2.8984235 0 -2.8984218 -1.0894834
|
||||
6050 5.0701721e-08 -2.8984235 0 -2.8984234 -1.0894964
|
||||
6100 7.0034159e-11 -2.8984235 0 -2.8984235 -1.0894949
|
||||
6150 3.8199425e-08 -2.8984235 0 -2.8984235 -1.0894935
|
||||
6200 8.0823557e-13 -2.8984235 0 -2.8984235 -1.0894936
|
||||
6250 2.1674904e-09 -2.8984235 0 -2.8984235 -1.0894947
|
||||
6300 9.1294834e-12 -2.8984235 0 -2.8984235 -1.0894947
|
||||
6350 2.5759507e-10 -2.8984235 0 -2.8984235 -1.0894944
|
||||
6400 6.0099105e-15 -2.8984235 0 -2.8984235 -1.0894945
|
||||
6450 4.0211984e-13 -2.8984235 0 -2.8984235 -1.0894945
|
||||
6500 2.8547562e-18 -2.8984235 0 -2.8984235 -1.0894944
|
||||
6550 6.6558561e-10 -2.8984235 0 -2.8984235 -1.0894945
|
||||
6600 5.9824297e-12 -2.8984235 0 -2.8984235 -1.0894945
|
||||
6650 4.6825875e-16 -2.8984235 0 -2.8984235 -1.0894945
|
||||
6688 7.4793648e-13 -2.8984235 0 -2.8984235 -1.0894945
|
||||
Loop time of 0.934013 on 1 procs for 5688 steps with 800 atoms
|
||||
|
||||
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = force tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.790781812776473 -2.89842348858996 -2.89842348858997
|
||||
Force two-norm initial, final = 1905.4669 9.7569927e-07
|
||||
Force max component initial, final = 343.39191 2.9365041e-07
|
||||
Final line search alpha, max atom move = 0 0
|
||||
Iterations, force evaluations = 5688 5688
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.7529 | 0.7529 | 0.7529 | 0.0 | 80.61
|
||||
Neigh | 0.013363 | 0.013363 | 0.013363 | 0.0 | 1.43
|
||||
Comm | 0.011559 | 0.011559 | 0.011559 | 0.0 | 1.24
|
||||
Output | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.15
|
||||
Modify | 0.0094459 | 0.0094459 | 0.0094459 | 0.0 | 1.01
|
||||
Other | | 0.1454 | | | 15.56
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 318 ave 318 max 318 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7006 ave 7006 max 7006 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7006
|
||||
Ave neighs/atom = 8.7575
|
||||
Neighbor list builds = 70
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
344
examples/fire/log.10Jan22.abcfire_mod.g++.4
Normal file
344
examples/fire/log.10Jan22.abcfire_mod.g++.4
Normal file
@ -0,0 +1,344 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
#dump 1 all atom 100 dump.min
|
||||
|
||||
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 4
|
||||
|
||||
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 4
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 22 22 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.05 | 3.05 | 3.05 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.461717 0 2.532033 5.0190509
|
||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||
500 3.3136053 -0.77935264 0 2.5301106 15.833296
|
||||
600 3.3888915 -0.85213737 0 2.532518 15.162759
|
||||
700 3.2123636 -0.67641846 0 2.5319297 16.31059
|
||||
800 3.3016408 -0.76570603 0 2.5318077 15.639259
|
||||
900 3.4621697 -0.92610292 0 2.5317391 14.773473
|
||||
1000 3.3058424 -0.77076863 0 2.5309414 15.708171
|
||||
Loop time of 0.0588913 on 4 procs for 1000 steps with 800 atoms
|
||||
|
||||
Performance: 7335552.046 tau/day, 16980.445 timesteps/s, 13.584 Matom-step/s
|
||||
98.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.024964 | 0.02792 | 0.030643 | 1.5 | 47.41
|
||||
Neigh | 0.010975 | 0.011606 | 0.012269 | 0.5 | 19.71
|
||||
Comm | 0.0095737 | 0.013082 | 0.016679 | 2.7 | 22.21
|
||||
Output | 0.00013801 | 0.00014597 | 0.00016834 | 0.0 | 0.25
|
||||
Modify | 0.0024482 | 0.002784 | 0.0031165 | 0.6 | 4.73
|
||||
Other | | 0.003353 | | | 5.69
|
||||
|
||||
Nlocal: 200 ave 202 max 196 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 2 1
|
||||
Nghost: 170.25 ave 174 max 167 min
|
||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||
Neighs: 1934.75 ave 1972 max 1873 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||
|
||||
Total # of neighbors = 7739
|
||||
Ave neighs/atom = 9.67375
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
#dump_modify 1 every 25
|
||||
|
||||
thermo 50
|
||||
min_style fire
|
||||
min_modify alpha0 0.10 integrator verlet abcfire yes
|
||||
minimize 0.0 1.0e-6 10000 10000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Parameters for fire:
|
||||
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
|
||||
0.1 20 1.1 0.5 0.1 0.99 10 0.02 verlet yes yes
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.05 | 3.05 | 3.05 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 0 -0.77076863 0 -0.77076863 12.920868
|
||||
1050 0.00010598264 -2.5792522 0 -2.5791463 0.64473973
|
||||
1100 0.03027175 -2.6328498 0 -2.6026159 0.2541787
|
||||
1150 323.9858 -2.7164686 0 320.86434 272.74119
|
||||
1200 56.485417 -2.7532201 0 53.66159 46.934369
|
||||
1250 73.084131 -2.7775887 0 70.215187 60.746418
|
||||
1300 0.0093732028 -2.7997864 0 -2.7904249 -1.0074958
|
||||
1350 93.878481 -2.8062131 0 90.954919 78.091421
|
||||
1400 0.6750509 -2.8221348 0 -2.1479277 -0.54104683
|
||||
1450 0.0055051479 -2.8260616 0 -2.8205634 -1.1494169
|
||||
1500 3.3902835 -2.8365598 0 0.54948584 1.6598584
|
||||
1550 29.496272 -2.8383251 0 26.621076 23.661825
|
||||
1600 0.0091418689 -2.84573 0 -2.8365995 -1.1787269
|
||||
1650 8.4344129 -2.8497187 0 5.5741512 5.9590955
|
||||
1700 0.10674005 -2.8507709 0 -2.7441642 -1.0718813
|
||||
1750 7.20426 -2.8557542 0 4.3395005 4.9437898
|
||||
1800 0.00031723645 -2.8560464 0 -2.8557295 -1.1295679
|
||||
1850 1.1409309e-06 -2.8584866 0 -2.8584854 -1.0835251
|
||||
1900 4.7906705e-09 -2.8611123 0 -2.8611123 -1.1209731
|
||||
1950 0.22147058 -2.8637034 0 -2.6425097 -0.92253465
|
||||
2000 11.919205 -2.8648332 0 9.0394729 8.931184
|
||||
2050 0.39845744 -2.8670638 0 -2.4691044 -0.78870813
|
||||
2100 0.0018060136 -2.8678755 0 -2.8660718 -1.1401064
|
||||
2150 6.1670181e-08 -2.8680767 0 -2.8680767 -1.1437786
|
||||
2200 0.099863808 -2.8692437 0 -2.7695048 -1.0675837
|
||||
2250 0.33619031 -2.8695453 0 -2.5337753 -0.87019569
|
||||
2300 1.1420775 -2.8697446 0 -1.7290946 -0.19154811
|
||||
2350 26.007767 -2.871085 0 23.104172 20.77429
|
||||
2400 0.81624697 -2.8713446 0 -2.056118 -0.46963695
|
||||
2450 0.16129922 -2.8719473 0 -2.7108497 -1.0273675
|
||||
2500 0.13358468 -2.8720241 0 -2.7386064 -1.0508496
|
||||
2550 2.1890251e-10 -2.8737691 0 -2.8737691 -1.1460915
|
||||
2600 12.056761 -2.8747274 0 9.1669625 9.0316114
|
||||
2650 0.0026843506 -2.8762831 0 -2.8736021 -1.0982461
|
||||
2700 8.8309042e-08 -2.8770896 0 -2.8770896 -1.0929417
|
||||
2750 0.54622385 -2.8777851 0 -2.3322441 -0.62256412
|
||||
2800 3.4961005 -2.8782563 0 0.6134741 1.8750005
|
||||
2850 0.49354305 -2.878997 0 -2.3860708 -0.63389989
|
||||
2900 0.067016355 -2.8794701 0 -2.8125375 -0.99159097
|
||||
2950 3.3736617 -2.8801251 0 0.48931947 1.8094173
|
||||
3000 0.35235313 -2.8802611 0 -2.5283484 -0.73732014
|
||||
3050 1.4580891e-06 -2.8807623 0 -2.8807609 -1.0268928
|
||||
3100 1.7704349 -2.8809397 0 -1.1127178 0.46686701
|
||||
3150 1.0925891 -2.8812004 0 -1.789977 -0.094965077
|
||||
3200 4.3900434e-06 -2.8812725 0 -2.8812682 -1.0150972
|
||||
3250 0.043624435 -2.8813724 0 -2.8378025 -0.98146675
|
||||
3300 3.4956699e-06 -2.8813841 0 -2.8813806 -1.0180355
|
||||
3350 0.0067612054 -2.8813938 0 -2.874641 -1.0121199
|
||||
3400 0.084928532 -2.8814053 0 -2.7965829 -0.94583159
|
||||
3450 0.098912502 -2.8818975 0 -2.7831086 -0.93232129
|
||||
3500 0.55027418 -2.8821318 0 -2.3325455 -0.56541688
|
||||
3550 0.010820692 -2.8821508 0 -2.8713437 -1.0202347
|
||||
3600 0.56143927 -2.8823757 0 -2.3216383 -0.55514723
|
||||
3650 0.35181831 -2.8824177 0 -2.5310391 -0.73135026
|
||||
3700 0.44428427 -2.8825084 0 -2.4387794 -0.65089909
|
||||
3750 3.6699042e-05 -2.88345 0 -2.8834133 -1.021457
|
||||
3800 6.4946709e-06 -2.8839714 0 -2.8839649 -1.0225998
|
||||
3850 0.00079314101 -2.8842278 0 -2.8834356 -1.0208899
|
||||
3900 5.4954478e-07 -2.8842449 0 -2.8842444 -1.0215314
|
||||
3950 0.00021225082 -2.884312 0 -2.8841 -1.0239565
|
||||
4000 7.7993903e-07 -2.8846143 0 -2.8846135 -1.0219204
|
||||
4050 1.8671423 -2.884743 0 -1.0199347 0.55251235
|
||||
4100 1.3163806 -2.8848956 0 -1.5701605 0.089428222
|
||||
4150 0.093914307 -2.8849723 0 -2.7911754 -0.9394604
|
||||
4200 1.1321309e-11 -2.8849851 0 -2.8849851 -1.0185225
|
||||
4250 0.41624187 -2.8853821 0 -2.4696606 -0.66083116
|
||||
4300 1.0901044 -2.8854481 0 -1.7967063 -0.093310008
|
||||
4350 0.098622187 -2.8863572 0 -2.7878583 -0.90524962
|
||||
4400 0.00072199775 -2.8863966 0 -2.8856755 -0.98832694
|
||||
4450 1.6249993e-07 -2.8864205 0 -2.8864203 -0.98917891
|
||||
4500 0.091990305 -2.8864382 0 -2.7945629 -0.91178198
|
||||
4550 0.50755457 -2.8865218 0 -2.3796016 -0.56332078
|
||||
4600 0.08615329 -2.8876906 0 -2.801645 -0.92595604
|
||||
4650 0.047984289 -2.8877629 0 -2.8398385 -0.95877087
|
||||
4700 11.145392 -2.8881878 0 8.2432728 8.3954532
|
||||
4750 5.1283279 -2.8894319 0 2.2324856 3.3049991
|
||||
4800 1.7797582 -2.8896867 0 -1.1121532 0.4790376
|
||||
4850 0.0094326146 -2.8911091 0 -2.8816882 -1.0233483
|
||||
4900 8.9608382e-11 -2.8913726 0 -2.8913726 -1.0252872
|
||||
4950 2.2686362 -2.8914744 0 -0.62567396 0.88876109
|
||||
5000 0.0177152 -2.8934554 0 -2.8757624 -0.99455844
|
||||
5050 5.337591 -2.8938017 0 2.4371172 3.4918841
|
||||
5100 0.014503174 -2.893946 0 -2.8794609 -1.0007063
|
||||
5150 1.5540564 -2.894003 0 -1.3418892 0.29698682
|
||||
5200 4.3170235e-06 -2.8940722 0 -2.8940679 -1.0122978
|
||||
5250 5.6448492e-12 -2.894076 0 -2.894076 -1.0122648
|
||||
5300 0.12107617 -2.8940867 0 -2.7731618 -0.90980295
|
||||
5350 0.00014997148 -2.8941346 0 -2.8939849 -1.0107548
|
||||
5400 0.021802249 -2.8953786 0 -2.8736036 -1.0031731
|
||||
5450 4.6026554 -2.8956727 0 1.7012294 2.8630442
|
||||
5500 2.0661408 -2.8959976 0 -0.8324395 0.72572066
|
||||
5550 5.3043277e-05 -2.8962153 0 -2.8961623 -1.0125065
|
||||
5600 0.0016058336 -2.8962627 0 -2.8946588 -1.0113875
|
||||
5650 0.0012975297 -2.8962706 0 -2.8949747 -1.0116909
|
||||
5700 0.026358828 -2.896276 0 -2.8699502 -0.99056147
|
||||
5750 0.17342738 -2.8963761 0 -2.7231655 -0.86483478
|
||||
5800 0.060934752 -2.8963929 0 -2.8355344 -0.95940713
|
||||
5850 0.049824691 -2.8964126 0 -2.8466502 -0.96820962
|
||||
5900 6.0799875e-05 -2.8964164 0 -2.8963557 -1.0105937
|
||||
5950 1.2140387e-12 -2.8964171 0 -2.8964171 -1.0106479
|
||||
6000 0.030381963 -2.8964194 0 -2.8660754 -0.98517311
|
||||
6050 0.00089599596 -2.8964366 0 -2.8955417 -1.0109099
|
||||
6100 1.4545282e-10 -2.8964452 0 -2.8964452 -1.0120983
|
||||
6150 1.5873458e-05 -2.8964456 0 -2.8964298 -1.0121108
|
||||
6200 0.0001664914 -2.8964461 0 -2.8962798 -1.0120177
|
||||
6250 0.015608492 -2.896448 0 -2.880859 -0.99942562
|
||||
6300 0.00017197467 -2.8972873 0 -2.8971155 -1.0083151
|
||||
6350 2.9274254 -2.8974833 0 0.026282788 1.4593992
|
||||
6400 0.33586366 -2.8975664 0 -2.5621225 -0.72600175
|
||||
6450 0.44358679 -2.8976299 0 -2.4545976 -0.63518332
|
||||
6500 0.016153424 -2.8976471 0 -2.8815139 -0.99571821
|
||||
6550 0.054114542 -2.8976818 0 -2.8436349 -0.96172687
|
||||
6600 0.0048278342 -2.8977072 0 -2.8928854 -1.0025389
|
||||
6650 2.6243883e-06 -2.8977138 0 -2.8977111 -1.0075348
|
||||
6700 0.026579851 -2.897725 0 -2.8711784 -0.98605839
|
||||
6750 8.3645782e-05 -2.8981708 0 -2.8980872 -1.0085988
|
||||
6800 0.058885816 -2.8982869 0 -2.8394746 -0.95390174
|
||||
6850 1.846564e-11 -2.8983125 0 -2.8983125 -1.0035881
|
||||
6900 1.0494617e-11 -2.8983179 0 -2.8983179 -1.0034581
|
||||
6950 0.31146935 -2.8983966 0 -2.5873166 -0.73653512
|
||||
7000 0.068799268 -2.8984224 0 -2.8297091 -0.93991393
|
||||
7050 0.00051133651 -2.8985961 0 -2.8980854 -0.99675544
|
||||
7100 0.91805088 -2.8986476 0 -1.9817443 -0.21785967
|
||||
7150 0.02530032 -2.8993069 0 -2.8740382 -0.96072092
|
||||
7200 0.87455846 -2.8995879 0 -2.0261227 -0.24363091
|
||||
7250 0.10446125 -2.8997565 0 -2.7954258 -0.88791763
|
||||
7300 0.0048514462 -2.8997861 0 -2.8949407 -0.97147045
|
||||
7350 7.3846513e-12 -2.8997888 0 -2.8997888 -0.97528813
|
||||
7400 5.1361611e-06 -2.8997905 0 -2.8997853 -0.97509003
|
||||
7450 0.0022429642 -2.8997922 0 -2.897552 -0.97301257
|
||||
7500 2.5441348e-08 -2.8997937 0 -2.8997936 -0.97470649
|
||||
7550 0.00012873549 -2.8997951 0 -2.8996665 -0.97440978
|
||||
7600 3.4154326e-12 -2.8997965 0 -2.8997965 -0.97432238
|
||||
7650 0.041852756 -2.899799 0 -2.8579986 -0.93845423
|
||||
7700 1.2249613e-06 -2.8998695 0 -2.8998682 -0.95251503
|
||||
7750 0.068353436 -2.8998732 0 -2.8316052 -0.89520461
|
||||
7800 0.04255128 -2.8998867 0 -2.8573886 -0.91861547
|
||||
7850 0.00098740008 -2.8998987 0 -2.8989125 -0.94987971
|
||||
7900 0.010662798 -2.8999002 0 -2.8892508 -0.94125062
|
||||
7950 0.0074090712 -2.8999018 0 -2.892502 -0.9433251
|
||||
8000 1.845399e-06 -2.8999329 0 -2.899931 -0.94607729
|
||||
8050 0.043700378 -2.900014 0 -2.8563683 -0.90973684
|
||||
8100 0.0015839028 -2.9000318 0 -2.8984499 -0.94471418
|
||||
8150 0.061500028 -2.9000346 0 -2.8386114 -0.89430112
|
||||
8200 0.30919918 -2.9001284 0 -2.5913158 -0.68831264
|
||||
8250 0.0018368098 -2.9011701 0 -2.8993356 -0.9571315
|
||||
8300 0.25296468 -2.9013025 0 -2.648654 -0.7476476
|
||||
8350 0.82343119 -2.9017273 0 -2.0793254 -0.27178813
|
||||
8400 2.9724925e-05 -2.9031385 0 -2.9031088 -0.96799905
|
||||
8450 0.0016154932 -2.9032201 0 -2.9016066 -0.96652989
|
||||
8500 1.1412649 -2.9035147 0 -1.7636764 -0.0030314589
|
||||
8550 3.6139344e-06 -2.9035255 0 -2.9035219 -0.96536533
|
||||
8600 0.09292051 -2.903559 0 -2.8107546 -0.88575848
|
||||
8650 0.096570198 -2.9035807 0 -2.8071313 -0.88133137
|
||||
8700 2.1416405e-07 -2.9036567 0 -2.9036564 -0.96370556
|
||||
8750 7.5361688e-06 -2.9036586 0 -2.9036511 -0.96358791
|
||||
8800 0.0098137127 -2.9036599 0 -2.8938584 -0.95521573
|
||||
8850 0.04473507 -2.9036619 0 -2.8589828 -0.92555349
|
||||
8900 0.029372466 -2.9036668 0 -2.8743311 -0.93783184
|
||||
8950 2.548744e-12 -2.9036802 0 -2.9036802 -0.96226546
|
||||
9000 0.042338758 -2.9036819 0 -2.8613961 -0.92656313
|
||||
9050 0.004142723 -2.9038565 0 -2.899719 -0.97412348
|
||||
9100 0.024168998 -2.9039239 0 -2.8797851 -0.96132883
|
||||
9150 6.6746925e-10 -2.903927 0 -2.903927 -0.98185118
|
||||
9200 6.7263309e-09 -2.9039831 0 -2.9039831 -0.99079866
|
||||
9250 0.037788719 -2.9039856 0 -2.8662441 -0.95893344
|
||||
9300 0.24559355 -2.9039986 0 -2.658712 -0.78392503
|
||||
9350 0.042109092 -2.9040052 0 -2.8619487 -0.95710487
|
||||
9400 5.0053658e-06 -2.9040066 0 -2.9040016 -0.99293138
|
||||
9450 0.00069673093 -2.9040071 0 -2.9033112 -0.99242426
|
||||
9500 3.3471536e-05 -2.9040074 0 -2.9039739 -0.99324713
|
||||
9550 0.00218193 -2.9040076 0 -2.9018284 -0.99153227
|
||||
9600 2.0546706e-05 -2.9040079 0 -2.9039873 -0.99366132
|
||||
9650 3.2241744e-11 -2.9040082 0 -2.9040082 -0.99411209
|
||||
9700 3.8430053e-05 -2.9040082 0 -2.9039698 -0.99408132
|
||||
9750 5.1832667e-07 -2.9040082 0 -2.9040077 -0.99415763
|
||||
9800 4.0902156e-09 -2.9040082 0 -2.9040082 -0.9941595
|
||||
9850 2.9595816e-10 -2.9040082 0 -2.9040082 -0.99418705
|
||||
9900 4.180492e-08 -2.9040082 0 -2.9040082 -0.99419928
|
||||
9950 1.1820892e-07 -2.9040082 0 -2.9040081 -0.99419982
|
||||
10000 2.8941025e-15 -2.9040082 0 -2.9040082 -0.99421776
|
||||
10050 4.4610953e-07 -2.9040082 0 -2.9040078 -0.99421637
|
||||
10100 1.1765034e-07 -2.9040082 0 -2.9040081 -0.99421483
|
||||
10150 7.0142448e-15 -2.9040082 0 -2.9040082 -0.99421602
|
||||
10200 1.1494282e-09 -2.9040082 0 -2.9040082 -0.99421602
|
||||
10250 4.4409008e-13 -2.9040082 0 -2.9040082 -0.99421603
|
||||
10300 2.496117e-09 -2.9040082 0 -2.9040082 -0.99421605
|
||||
10350 4.6676633e-08 -2.9040082 0 -2.9040082 -0.9942163
|
||||
10400 3.412796e-08 -2.9040082 0 -2.9040082 -0.99421761
|
||||
10450 1.1962219e-08 -2.9040082 0 -2.9040082 -0.99421808
|
||||
10500 2.1462795e-11 -2.9040082 0 -2.9040082 -0.9942181
|
||||
10550 1.1514533e-08 -2.9040082 0 -2.9040082 -0.99421822
|
||||
10600 1.2156455e-10 -2.9040082 0 -2.9040082 -0.9942198
|
||||
10650 8.8615861e-20 -2.9040082 0 -2.9040082 -0.99421982
|
||||
10700 2.0720635e-21 -2.9040082 0 -2.9040082 -0.99422002
|
||||
10750 2.911191e-10 -2.9040082 0 -2.9040082 -0.99422034
|
||||
10800 4.1453096e-12 -2.9040082 0 -2.9040082 -0.99422033
|
||||
10827 6.7154111e-13 -2.9040082 0 -2.9040082 -0.99422033
|
||||
Loop time of 0.530343 on 4 procs for 9827 steps with 800 atoms
|
||||
|
||||
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = force tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.770768629298115 -2.90400824931326 -2.90400824931326
|
||||
Force two-norm initial, final = 1950.9513 9.8324014e-07
|
||||
Force max component initial, final = 374.09844 1.5589558e-07
|
||||
Final line search alpha, max atom move = 0 0
|
||||
Iterations, force evaluations = 9827 9827
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.3034 | 0.32342 | 0.3327 | 2.1 | 60.98
|
||||
Neigh | 0.0046539 | 0.0049879 | 0.0051906 | 0.3 | 0.94
|
||||
Comm | 0.066037 | 0.075342 | 0.09571 | 4.3 | 14.21
|
||||
Output | 0.0021513 | 0.0023307 | 0.0028449 | 0.6 | 0.44
|
||||
Modify | 0.004196 | 0.0042194 | 0.0042552 | 0.0 | 0.80
|
||||
Other | | 0.12 | | | 22.64
|
||||
|
||||
Nlocal: 200 ave 205 max 192 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
Nghost: 170.75 ave 175 max 166 min
|
||||
Histogram: 1 0 0 1 0 0 0 1 0 1
|
||||
Neighs: 1744 ave 1808 max 1644 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||
|
||||
Total # of neighbors = 6976
|
||||
Ave neighs/atom = 8.72
|
||||
Neighbor list builds = 101
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
160
examples/fire/log.10Jan22.cg.g++.1
Normal file
160
examples/fire/log.10Jan22.cg.g++.1
Normal file
@ -0,0 +1,160 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
#dump 1 all atom 100 dump.min
|
||||
|
||||
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 4
|
||||
|
||||
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 4
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 22 22 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.461717 0 2.532033 5.0190509
|
||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||
500 3.3136052 -0.77935263 0 2.5301106 15.833296
|
||||
600 3.3888915 -0.85213743 0 2.532518 15.162759
|
||||
700 3.2123675 -0.67642318 0 2.5319289 16.310565
|
||||
800 3.3016275 -0.76569171 0 2.5318087 15.639335
|
||||
900 3.4639203 -0.92788002 0 2.5317104 14.765912
|
||||
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
|
||||
Loop time of 0.175273 on 1 procs for 1000 steps with 800 atoms
|
||||
|
||||
Performance: 2464731.180 tau/day, 5705.396 timesteps/s, 4.564 Matom-step/s
|
||||
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.10736 | 0.10736 | 0.10736 | 0.0 | 61.25
|
||||
Neigh | 0.049286 | 0.049286 | 0.049286 | 0.0 | 28.12
|
||||
Comm | 0.0041019 | 0.0041019 | 0.0041019 | 0.0 | 2.34
|
||||
Output | 0.00020568 | 0.00020568 | 0.00020568 | 0.0 | 0.12
|
||||
Modify | 0.0099456 | 0.0099456 | 0.0099456 | 0.0 | 5.67
|
||||
Other | | 0.004374 | | | 2.50
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 317 ave 317 max 317 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7743 ave 7743 max 7743 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7743
|
||||
Ave neighs/atom = 9.67875
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
#dump_modify 1 every 25
|
||||
|
||||
thermo 50
|
||||
min_style cg
|
||||
minimize 0.0 1.0e-6 10000 10000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.183 | 4.183 | 4.183 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
|
||||
1050 3.3256788 -2.8361415 0 0.48538014 1.6090001
|
||||
1100 3.3256788 -2.8661626 0 0.45535906 1.6175322
|
||||
1150 3.3256788 -2.8783275 0 0.44319421 1.6293715
|
||||
1200 3.3256788 -2.8838202 0 0.43770144 1.6393211
|
||||
1250 3.3256788 -2.8956657 0 0.42585599 1.604841
|
||||
1300 3.3256788 -2.9039122 0 0.41760945 1.6594733
|
||||
1350 3.3256788 -2.9100776 0 0.4114441 1.7004165
|
||||
1400 3.3256788 -2.9131297 0 0.40839199 1.7078217
|
||||
1450 3.3256788 -2.9167506 0 0.40477104 1.7780477
|
||||
1500 3.3256788 -2.916974 0 0.4045477 1.7981449
|
||||
1550 3.3256788 -2.9169794 0 0.40454227 1.8023577
|
||||
1600 3.3256788 -2.9169795 0 0.40454213 1.8030228
|
||||
1650 3.3256788 -2.9169795 0 0.40454213 1.8030432
|
||||
1700 3.3256788 -2.9169795 0 0.40454213 1.8030396
|
||||
1750 3.3256788 -2.9169795 0 0.40454213 1.8030394
|
||||
1800 3.3256788 -2.9169795 0 0.40454213 1.8030395
|
||||
1803 3.3256788 -2.9169795 0 0.40454213 1.8030395
|
||||
Loop time of 0.284226 on 1 procs for 803 steps with 800 atoms
|
||||
|
||||
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = force tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.790781812776473 -2.91697954354262 -2.91697954354261
|
||||
Force two-norm initial, final = 1905.4669 9.8251564e-07
|
||||
Force max component initial, final = 343.39191 3.0187799e-07
|
||||
Final line search alpha, max atom move = 1 3.0187799e-07
|
||||
Iterations, force evaluations = 803 1596
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.21643 | 0.21643 | 0.21643 | 0.0 | 76.15
|
||||
Neigh | 0.018269 | 0.018269 | 0.018269 | 0.0 | 6.43
|
||||
Comm | 0.0039745 | 0.0039745 | 0.0039745 | 0.0 | 1.40
|
||||
Output | 0.00038296 | 0.00038296 | 0.00038296 | 0.0 | 0.13
|
||||
Modify | 0.0030034 | 0.0030034 | 0.0030034 | 0.0 | 1.06
|
||||
Other | | 0.04217 | | | 14.84
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 329 ave 329 max 329 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 6957 ave 6957 max 6957 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 6957
|
||||
Ave neighs/atom = 8.69625
|
||||
Neighbor list builds = 85
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
157
examples/fire/log.10Jan22.cg.g++.4
Normal file
157
examples/fire/log.10Jan22.cg.g++.4
Normal file
@ -0,0 +1,157 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
#dump 1 all atom 100 dump.min
|
||||
|
||||
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 4
|
||||
|
||||
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 4
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 22 22 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.05 | 3.05 | 3.05 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.461717 0 2.532033 5.0190509
|
||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||
500 3.3136053 -0.77935264 0 2.5301106 15.833296
|
||||
600 3.3888915 -0.85213737 0 2.532518 15.162759
|
||||
700 3.2123636 -0.67641846 0 2.5319297 16.31059
|
||||
800 3.3016408 -0.76570603 0 2.5318077 15.639259
|
||||
900 3.4621697 -0.92610292 0 2.5317391 14.773473
|
||||
1000 3.3058424 -0.77076863 0 2.5309414 15.708171
|
||||
Loop time of 0.0572052 on 4 procs for 1000 steps with 800 atoms
|
||||
|
||||
Performance: 7551766.969 tau/day, 17480.942 timesteps/s, 13.985 Matom-step/s
|
||||
98.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.02589 | 0.026828 | 0.027637 | 0.4 | 46.90
|
||||
Neigh | 0.012765 | 0.013029 | 0.013318 | 0.2 | 22.78
|
||||
Comm | 0.010211 | 0.011293 | 0.012482 | 0.8 | 19.74
|
||||
Output | 0.00014897 | 0.00015955 | 0.00018866 | 0.0 | 0.28
|
||||
Modify | 0.0025569 | 0.0026675 | 0.0027959 | 0.2 | 4.66
|
||||
Other | | 0.003228 | | | 5.64
|
||||
|
||||
Nlocal: 200 ave 202 max 196 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 2 1
|
||||
Nghost: 170.25 ave 174 max 167 min
|
||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||
Neighs: 1934.75 ave 1972 max 1873 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||
|
||||
Total # of neighbors = 7739
|
||||
Ave neighs/atom = 9.67375
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
#dump_modify 1 every 25
|
||||
|
||||
thermo 50
|
||||
min_style cg
|
||||
minimize 0.0 1.0e-6 10000 10000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.175 | 4.175 | 4.175 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 3.3058424 -0.77076863 0 2.5309414 15.708171
|
||||
1050 3.3058424 -2.8318266 0 0.46988351 1.5980106
|
||||
1100 3.3058424 -2.8658339 0 0.43587618 1.7013061
|
||||
1150 3.3058424 -2.8788056 0 0.42290443 1.6855503
|
||||
1200 3.3058424 -2.8831122 0 0.41859789 1.6869035
|
||||
1250 3.3058424 -2.8877971 0 0.413913 1.7276622
|
||||
1300 3.3058424 -2.8887969 0 0.41291311 1.7424655
|
||||
1350 3.3058424 -2.8888255 0 0.4128846 1.741987
|
||||
1400 3.3058424 -2.888826 0 0.41288406 1.7425591
|
||||
1450 3.3058424 -2.8888261 0 0.41288392 1.7429221
|
||||
1500 3.3058424 -2.8888261 0 0.41288392 1.7429492
|
||||
1550 3.3058424 -2.8888261 0 0.41288392 1.7429552
|
||||
1600 3.3058424 -2.8888261 0 0.41288392 1.7429557
|
||||
1650 3.3058424 -2.8888261 0 0.41288392 1.7429557
|
||||
1652 3.3058424 -2.8888261 0 0.41288392 1.7429557
|
||||
Loop time of 0.0728828 on 4 procs for 652 steps with 800 atoms
|
||||
|
||||
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = force tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.770768629298115 -2.88882614666143 -2.88882614666143
|
||||
Force two-norm initial, final = 1950.9513 9.2917037e-07
|
||||
Force max component initial, final = 374.09844 1.7586322e-07
|
||||
Final line search alpha, max atom move = 1 1.7586322e-07
|
||||
Iterations, force evaluations = 652 1299
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.044233 | 0.04451 | 0.044643 | 0.1 | 61.07
|
||||
Neigh | 0.0033751 | 0.0034632 | 0.0035196 | 0.1 | 4.75
|
||||
Comm | 0.0099763 | 0.010111 | 0.010384 | 0.2 | 13.87
|
||||
Output | 0.00013929 | 0.00015198 | 0.00018541 | 0.0 | 0.21
|
||||
Modify | 0.00058157 | 0.00060345 | 0.00062563 | 0.0 | 0.83
|
||||
Other | | 0.01404 | | | 19.27
|
||||
|
||||
Nlocal: 200 ave 202 max 196 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||
Nghost: 172.5 ave 175 max 169 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
Neighs: 1757 ave 1793 max 1721 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 7028
|
||||
Ave neighs/atom = 8.785
|
||||
Neighbor list builds = 59
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
174
examples/fire/log.10Jan22.fire.g++.1
Normal file
174
examples/fire/log.10Jan22.fire.g++.1
Normal file
@ -0,0 +1,174 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
#dump 1 all atom 100 dump.min
|
||||
|
||||
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 4
|
||||
|
||||
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 4
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 22 22 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.461717 0 2.532033 5.0190509
|
||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||
500 3.3136052 -0.77935263 0 2.5301106 15.833296
|
||||
600 3.3888915 -0.85213743 0 2.532518 15.162759
|
||||
700 3.2123675 -0.67642318 0 2.5319289 16.310565
|
||||
800 3.3016275 -0.76569171 0 2.5318087 15.639335
|
||||
900 3.4639203 -0.92788002 0 2.5317104 14.765912
|
||||
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
|
||||
Loop time of 0.166825 on 1 procs for 1000 steps with 800 atoms
|
||||
|
||||
Performance: 2589534.302 tau/day, 5994.292 timesteps/s, 4.795 Matom-step/s
|
||||
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.10544 | 0.10544 | 0.10544 | 0.0 | 63.21
|
||||
Neigh | 0.042801 | 0.042801 | 0.042801 | 0.0 | 25.66
|
||||
Comm | 0.0040957 | 0.0040957 | 0.0040957 | 0.0 | 2.46
|
||||
Output | 0.00020386 | 0.00020386 | 0.00020386 | 0.0 | 0.12
|
||||
Modify | 0.0099886 | 0.0099886 | 0.0099886 | 0.0 | 5.99
|
||||
Other | | 0.004292 | | | 2.57
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 317 ave 317 max 317 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7743 ave 7743 max 7743 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7743
|
||||
Ave neighs/atom = 9.67875
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
#dump_modify 1 every 25
|
||||
|
||||
thermo 50
|
||||
min_style fire
|
||||
minimize 0.0 1.0e-6 10000 10000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Parameters for fire:
|
||||
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
|
||||
0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes no
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 0 -0.79078181 0 -0.79078181 12.79527
|
||||
1050 0.026844171 -2.7795211 0 -2.7527105 -0.87603277
|
||||
1100 0.0034822073 -2.8529023 0 -2.8494245 -1.2124257
|
||||
1150 0.00084660299 -2.8689784 0 -2.8681329 -1.2362805
|
||||
1200 0.0009967823 -2.8772263 0 -2.8762307 -1.28655
|
||||
1250 0.0010758855 -2.8815514 0 -2.8804769 -1.303279
|
||||
1300 0.00011399318 -2.882746 0 -2.8826321 -1.3039894
|
||||
1350 0.00028388563 -2.883437 0 -2.8831535 -1.2908703
|
||||
1400 0.00022353385 -2.8845569 0 -2.8843337 -1.2643693
|
||||
1450 0.0015226946 -2.8887978 0 -2.887277 -1.2320709
|
||||
1500 0.00022561813 -2.8915678 0 -2.8913425 -1.1697703
|
||||
1550 5.9249852e-05 -2.8923112 0 -2.892252 -1.1615121
|
||||
1600 0.00018972029 -2.8929119 0 -2.8927224 -1.1452019
|
||||
1650 0.00012294693 -2.893625 0 -2.8935022 -1.1273187
|
||||
1700 2.4533874e-05 -2.8942091 0 -2.8941846 -1.128394
|
||||
1750 3.3465755e-06 -2.8942294 0 -2.894226 -1.1283087
|
||||
1800 7.0124485e-06 -2.894258 0 -2.894251 -1.1305794
|
||||
1850 9.7380414e-08 -2.8953633 0 -2.8953632 -1.1291527
|
||||
1900 1.8873136e-06 -2.8953851 0 -2.8953832 -1.1287951
|
||||
1950 5.5360764e-07 -2.8953908 0 -2.8953903 -1.1283312
|
||||
2000 1.5951105e-07 -2.8953919 0 -2.8953918 -1.1284779
|
||||
2050 3.784896e-11 -2.895392 0 -2.895392 -1.1285203
|
||||
2100 2.9496377e-11 -2.895392 0 -2.895392 -1.1285167
|
||||
2150 1.4087868e-11 -2.895392 0 -2.895392 -1.128513
|
||||
2200 2.0806472e-12 -2.895392 0 -2.895392 -1.1285108
|
||||
2250 2.2248115e-15 -2.895392 0 -2.895392 -1.1285103
|
||||
2300 1.8427298e-15 -2.895392 0 -2.895392 -1.1285103
|
||||
2350 7.477719e-16 -2.895392 0 -2.895392 -1.1285104
|
||||
2360 5.4639204e-16 -2.895392 0 -2.895392 -1.1285104
|
||||
Loop time of 0.238952 on 1 procs for 1360 steps with 800 atoms
|
||||
|
||||
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = force tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.790781812776473 -2.89539200146472 -2.89539200146471
|
||||
Force two-norm initial, final = 1905.4669 9.5765456e-07
|
||||
Force max component initial, final = 343.39191 5.2855334e-07
|
||||
Final line search alpha, max atom move = 0 0
|
||||
Iterations, force evaluations = 1360 1371
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.18732 | 0.18732 | 0.18732 | 0.0 | 78.39
|
||||
Neigh | 0.010532 | 0.010532 | 0.010532 | 0.0 | 4.41
|
||||
Comm | 0.003392 | 0.003392 | 0.003392 | 0.0 | 1.42
|
||||
Output | 0.00042404 | 0.00042404 | 0.00042404 | 0.0 | 0.18
|
||||
Modify | 0.0021713 | 0.0021713 | 0.0021713 | 0.0 | 0.91
|
||||
Other | | 0.03511 | | | 14.69
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 326 ave 326 max 326 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7007 ave 7007 max 7007 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7007
|
||||
Ave neighs/atom = 8.75875
|
||||
Neighbor list builds = 56
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
171
examples/fire/log.10Jan22.fire.g++.4
Normal file
171
examples/fire/log.10Jan22.fire.g++.4
Normal file
@ -0,0 +1,171 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
#dump 1 all atom 100 dump.min
|
||||
|
||||
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 4
|
||||
|
||||
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 4
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 22 22 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.05 | 3.05 | 3.05 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.461717 0 2.532033 5.0190509
|
||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||
500 3.3136053 -0.77935264 0 2.5301106 15.833296
|
||||
600 3.3888915 -0.85213737 0 2.532518 15.162759
|
||||
700 3.2123636 -0.67641846 0 2.5319297 16.31059
|
||||
800 3.3016408 -0.76570603 0 2.5318077 15.639259
|
||||
900 3.4621697 -0.92610292 0 2.5317391 14.773473
|
||||
1000 3.3058424 -0.77076863 0 2.5309414 15.708171
|
||||
Loop time of 0.0691115 on 4 procs for 1000 steps with 800 atoms
|
||||
|
||||
Performance: 6250771.625 tau/day, 14469.379 timesteps/s, 11.576 Matom-step/s
|
||||
98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.025598 | 0.031066 | 0.036496 | 2.9 | 44.95
|
||||
Neigh | 0.011382 | 0.012956 | 0.014628 | 1.3 | 18.75
|
||||
Comm | 0.0099085 | 0.017098 | 0.024247 | 5.2 | 24.74
|
||||
Output | 0.00018622 | 0.00019816 | 0.00023324 | 0.0 | 0.29
|
||||
Modify | 0.0025323 | 0.0033153 | 0.0040692 | 1.3 | 4.80
|
||||
Other | | 0.004478 | | | 6.48
|
||||
|
||||
Nlocal: 200 ave 202 max 196 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 2 1
|
||||
Nghost: 170.25 ave 174 max 167 min
|
||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||
Neighs: 1934.75 ave 1972 max 1873 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||
|
||||
Total # of neighbors = 7739
|
||||
Ave neighs/atom = 9.67375
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
#dump_modify 1 every 25
|
||||
|
||||
thermo 50
|
||||
min_style fire
|
||||
minimize 0.0 1.0e-6 10000 10000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Parameters for fire:
|
||||
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
|
||||
0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes no
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.05 | 3.05 | 3.05 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 0 -0.77076863 0 -0.77076863 12.920868
|
||||
1050 0.029425801 -2.7837995 0 -2.7544105 -0.91265035
|
||||
1100 0.0035231449 -2.8528488 0 -2.84933 -1.1511849
|
||||
1150 0.0031637051 -2.8711955 0 -2.8680357 -1.16075
|
||||
1200 0.0012062148 -2.8824506 0 -2.8812459 -1.1837055
|
||||
1250 0.00035356707 -2.8859829 0 -2.8856297 -1.1775341
|
||||
1300 0.00075859043 -2.888723 0 -2.8879654 -1.1849014
|
||||
1350 4.8687662e-06 -2.8908226 0 -2.8908178 -1.1693525
|
||||
1400 0.00083755794 -2.892401 0 -2.8915645 -1.1349122
|
||||
1450 3.4684e-05 -2.8932582 0 -2.8932235 -1.1139077
|
||||
1500 4.9563651e-06 -2.8933195 0 -2.8933145 -1.1150973
|
||||
1550 3.149967e-06 -2.8933273 0 -2.8933242 -1.1146925
|
||||
1600 0.00044803885 -2.8938475 0 -2.8934 -1.1217053
|
||||
1650 3.5249002e-05 -2.8957503 0 -2.8957151 -1.1217117
|
||||
1700 6.0429509e-06 -2.8958584 0 -2.8958524 -1.1158903
|
||||
1750 1.0624612e-06 -2.8958725 0 -2.8958714 -1.1160435
|
||||
1800 5.1701135e-07 -2.8958755 0 -2.895875 -1.1156156
|
||||
1850 1.3227948e-07 -2.8958763 0 -2.8958762 -1.1146969
|
||||
1900 1.6268711e-10 -2.8958764 0 -2.8958764 -1.1147189
|
||||
1950 6.0017809e-10 -2.8958764 0 -2.8958764 -1.1146955
|
||||
2000 3.5144916e-10 -2.8958764 0 -2.8958764 -1.1146714
|
||||
2050 6.4922437e-11 -2.8958764 0 -2.8958764 -1.1146551
|
||||
2100 2.7664729e-15 -2.8958764 0 -2.8958764 -1.114652
|
||||
2150 7.9879731e-15 -2.8958764 0 -2.8958764 -1.1146519
|
||||
2200 2.7566143e-15 -2.8958764 0 -2.8958764 -1.1146519
|
||||
2228 7.9819661e-16 -2.8958764 0 -2.8958764 -1.1146519
|
||||
Loop time of 0.069063 on 4 procs for 1228 steps with 800 atoms
|
||||
|
||||
99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = force tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.770768629298115 -2.89587639446263 -2.89587639446264
|
||||
Force two-norm initial, final = 1950.9513 8.4961194e-07
|
||||
Force max component initial, final = 374.09844 4.831453e-07
|
||||
Final line search alpha, max atom move = 0 0
|
||||
Iterations, force evaluations = 1228 1240
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.039436 | 0.04106 | 0.0428 | 0.6 | 59.45
|
||||
Neigh | 0.0025317 | 0.0026358 | 0.002716 | 0.1 | 3.82
|
||||
Comm | 0.0078136 | 0.0096314 | 0.011236 | 1.3 | 13.95
|
||||
Output | 0.00023011 | 0.00024467 | 0.0002818 | 0.0 | 0.35
|
||||
Modify | 0.00047355 | 0.00049452 | 0.0005093 | 0.0 | 0.72
|
||||
Other | | 0.015 | | | 21.71
|
||||
|
||||
Nlocal: 200 ave 203 max 197 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
Nghost: 174.25 ave 181 max 172 min
|
||||
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 1755 ave 1789 max 1706 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 7020
|
||||
Ave neighs/atom = 8.775
|
||||
Neighbor list builds = 55
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
170
examples/fire/log.10Jan22.fire_mod.g++.1
Normal file
170
examples/fire/log.10Jan22.fire_mod.g++.1
Normal file
@ -0,0 +1,170 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
#dump 1 all atom 100 dump.min
|
||||
|
||||
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 4
|
||||
|
||||
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 4
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 22 22 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.461717 0 2.532033 5.0190509
|
||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||
500 3.3136052 -0.77935263 0 2.5301106 15.833296
|
||||
600 3.3888915 -0.85213743 0 2.532518 15.162759
|
||||
700 3.2123675 -0.67642318 0 2.5319289 16.310565
|
||||
800 3.3016275 -0.76569171 0 2.5318087 15.639335
|
||||
900 3.4639203 -0.92788002 0 2.5317104 14.765912
|
||||
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
|
||||
Loop time of 0.171947 on 1 procs for 1000 steps with 800 atoms
|
||||
|
||||
Performance: 2512398.512 tau/day, 5815.737 timesteps/s, 4.653 Matom-step/s
|
||||
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.10856 | 0.10856 | 0.10856 | 0.0 | 63.13
|
||||
Neigh | 0.044014 | 0.044014 | 0.044014 | 0.0 | 25.60
|
||||
Comm | 0.0042309 | 0.0042309 | 0.0042309 | 0.0 | 2.46
|
||||
Output | 0.00030427 | 0.00030427 | 0.00030427 | 0.0 | 0.18
|
||||
Modify | 0.010256 | 0.010256 | 0.010256 | 0.0 | 5.96
|
||||
Other | | 0.004584 | | | 2.67
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 317 ave 317 max 317 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7743 ave 7743 max 7743 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7743
|
||||
Ave neighs/atom = 9.67875
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
#dump_modify 1 every 25
|
||||
|
||||
thermo 50
|
||||
min_style fire
|
||||
min_modify alpha0 0.10 integrator verlet
|
||||
minimize 0.0 1.0e-6 10000 10000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Parameters for fire:
|
||||
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
|
||||
0.1 20 1.1 0.5 0.1 0.99 10 0.02 verlet yes no
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 0 -0.79078181 0 -0.79078181 12.79527
|
||||
1050 0.078268931 -2.7183168 0 -2.6401457 -0.41989487
|
||||
1100 0.0041272325 -2.843344 0 -2.839222 -1.3055655
|
||||
1150 0.0050029044 -2.8770425 0 -2.8720459 -1.270977
|
||||
1200 0.0025368218 -2.8883676 0 -2.8858339 -1.2772875
|
||||
1250 0.00052248085 -2.8935826 0 -2.8930608 -1.2649988
|
||||
1300 0.0027712804 -2.898842 0 -2.8960742 -1.2669316
|
||||
1350 0.00058765348 -2.9014204 0 -2.9008335 -1.2598231
|
||||
1400 0.00010378673 -2.9041687 0 -2.9040651 -1.2413645
|
||||
1450 0.00023627389 -2.9048032 0 -2.9045672 -1.2352329
|
||||
1500 5.2020247e-05 -2.9057308 0 -2.9056788 -1.2239923
|
||||
1550 1.6800749e-05 -2.9058345 0 -2.9058177 -1.2182086
|
||||
1600 2.5535502e-07 -2.9058623 0 -2.905862 -1.2165945
|
||||
1650 9.0070188e-07 -2.905866 0 -2.9058651 -1.2161655
|
||||
1700 5.2795357e-07 -2.905868 0 -2.9058674 -1.2150157
|
||||
1750 6.4210837e-07 -2.9058696 0 -2.9058689 -1.2132824
|
||||
1800 2.5157801e-08 -2.9058697 0 -2.9058697 -1.2132316
|
||||
1850 5.8718638e-09 -2.9058697 0 -2.9058697 -1.213182
|
||||
1900 2.0591585e-09 -2.9058697 0 -2.9058697 -1.2131855
|
||||
1950 6.7576932e-12 -2.9058697 0 -2.9058697 -1.2131761
|
||||
2000 2.4998566e-13 -2.9058697 0 -2.9058697 -1.2131762
|
||||
2050 8.7057136e-15 -2.9058697 0 -2.9058697 -1.2131761
|
||||
2100 2.5253484e-15 -2.9058697 0 -2.9058697 -1.2131761
|
||||
2117 2.1356326e-15 -2.9058697 0 -2.9058697 -1.2131761
|
||||
Loop time of 0.203389 on 1 procs for 1117 steps with 800 atoms
|
||||
|
||||
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = force tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.790781812776473 -2.90586971958912 -2.9058697195891
|
||||
Force two-norm initial, final = 1905.4669 9.9910235e-07
|
||||
Force max component initial, final = 343.39191 4.5108834e-07
|
||||
Final line search alpha, max atom move = 0 0
|
||||
Iterations, force evaluations = 1117 1127
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.15606 | 0.15606 | 0.15606 | 0.0 | 76.73
|
||||
Neigh | 0.010678 | 0.010678 | 0.010678 | 0.0 | 5.25
|
||||
Comm | 0.002841 | 0.002841 | 0.002841 | 0.0 | 1.40
|
||||
Output | 0.00034344 | 0.00034344 | 0.00034344 | 0.0 | 0.17
|
||||
Modify | 0.0020471 | 0.0020471 | 0.0020471 | 0.0 | 1.01
|
||||
Other | | 0.03142 | | | 15.45
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 322 ave 322 max 322 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7000 ave 7000 max 7000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7000
|
||||
Ave neighs/atom = 8.75
|
||||
Neighbor list builds = 54
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
171
examples/fire/log.10Jan22.fire_mod.g++.4
Normal file
171
examples/fire/log.10Jan22.fire_mod.g++.4
Normal file
@ -0,0 +1,171 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
#dump 1 all atom 100 dump.min
|
||||
|
||||
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 2 pad 4
|
||||
|
||||
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||
#dump_modify 3 pad 4
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 22 22 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.05 | 3.05 | 3.05 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.461717 0 2.532033 5.0190509
|
||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||
500 3.3136053 -0.77935264 0 2.5301106 15.833296
|
||||
600 3.3888915 -0.85213737 0 2.532518 15.162759
|
||||
700 3.2123636 -0.67641846 0 2.5319297 16.31059
|
||||
800 3.3016408 -0.76570603 0 2.5318077 15.639259
|
||||
900 3.4621697 -0.92610292 0 2.5317391 14.773473
|
||||
1000 3.3058424 -0.77076863 0 2.5309414 15.708171
|
||||
Loop time of 0.0582921 on 4 procs for 1000 steps with 800 atoms
|
||||
|
||||
Performance: 7410953.152 tau/day, 17154.984 timesteps/s, 13.724 Matom-step/s
|
||||
99.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.026637 | 0.027853 | 0.02907 | 0.7 | 47.78
|
||||
Neigh | 0.011437 | 0.011897 | 0.012315 | 0.4 | 20.41
|
||||
Comm | 0.010576 | 0.012231 | 0.013977 | 1.5 | 20.98
|
||||
Output | 0.00014878 | 0.00016013 | 0.00018733 | 0.0 | 0.27
|
||||
Modify | 0.0025786 | 0.0027876 | 0.0030265 | 0.4 | 4.78
|
||||
Other | | 0.003363 | | | 5.77
|
||||
|
||||
Nlocal: 200 ave 202 max 196 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 2 1
|
||||
Nghost: 170.25 ave 174 max 167 min
|
||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||
Neighs: 1934.75 ave 1972 max 1873 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||
|
||||
Total # of neighbors = 7739
|
||||
Ave neighs/atom = 9.67375
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
#dump_modify 1 every 25
|
||||
|
||||
thermo 50
|
||||
min_style fire
|
||||
min_modify alpha0 0.10 integrator verlet
|
||||
minimize 0.0 1.0e-6 10000 10000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Parameters for fire:
|
||||
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
|
||||
0.1 20 1.1 0.5 0.1 0.99 10 0.02 verlet yes no
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.05 | 3.05 | 3.05 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 0 -0.77076863 0 -0.77076863 12.920868
|
||||
1050 0.083653926 -2.7201544 0 -2.636605 -0.44162879
|
||||
1100 0.011699105 -2.8518728 0 -2.8401883 -1.2572628
|
||||
1150 0.0016594974 -2.8681667 0 -2.8665092 -1.2558488
|
||||
1200 0.0026980368 -2.8784907 0 -2.875796 -1.2511263
|
||||
1250 0.0008594386 -2.8862787 0 -2.8854203 -1.270991
|
||||
1300 0.0004852117 -2.8947348 0 -2.8942502 -1.2302856
|
||||
1350 0.00022833499 -2.8958676 0 -2.8956396 -1.2327227
|
||||
1400 0.00022142213 -2.8964897 0 -2.8962685 -1.2247236
|
||||
1450 0.00050366367 -2.9020073 0 -2.9015043 -1.2414459
|
||||
1500 0.00011983262 -2.9030554 0 -2.9029358 -1.2301595
|
||||
1550 8.4362442e-05 -2.9032836 0 -2.9031993 -1.2021906
|
||||
1600 7.443284e-06 -2.903524 0 -2.9035166 -1.1619222
|
||||
1650 4.2650522e-05 -2.9035993 0 -2.9035567 -1.1621255
|
||||
1700 0.00018025754 -2.9053069 0 -2.9051269 -1.144214
|
||||
1750 2.2580576e-05 -2.9055246 0 -2.905502 -1.1307602
|
||||
1800 3.8704621e-06 -2.905546 0 -2.9055421 -1.129084
|
||||
1850 3.9781479e-08 -2.9055464 0 -2.9055464 -1.128623
|
||||
1900 6.0336445e-09 -2.9055465 0 -2.9055465 -1.1284855
|
||||
1950 1.297364e-11 -2.9055465 0 -2.9055465 -1.1284586
|
||||
2000 3.5939211e-11 -2.9055465 0 -2.9055465 -1.128458
|
||||
2050 2.1698591e-12 -2.9055465 0 -2.9055465 -1.1284609
|
||||
2100 1.0656225e-13 -2.9055465 0 -2.9055465 -1.128461
|
||||
2150 7.7665759e-15 -2.9055465 0 -2.9055465 -1.128461
|
||||
2163 3.3402408e-15 -2.9055465 0 -2.9055465 -1.128461
|
||||
Loop time of 0.0692895 on 4 procs for 1163 steps with 800 atoms
|
||||
|
||||
98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = force tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.770768629298115 -2.90554646067937 -2.90554646067936
|
||||
Force two-norm initial, final = 1950.9513 9.6790092e-07
|
||||
Force max component initial, final = 374.09844 2.2251427e-07
|
||||
Final line search alpha, max atom move = 0 0
|
||||
Iterations, force evaluations = 1163 1173
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.039105 | 0.040006 | 0.040578 | 0.3 | 57.74
|
||||
Neigh | 0.0030772 | 0.0031564 | 0.0032276 | 0.1 | 4.56
|
||||
Comm | 0.0091339 | 0.0098091 | 0.010809 | 0.6 | 14.16
|
||||
Output | 0.00028287 | 0.00030287 | 0.00036173 | 0.0 | 0.44
|
||||
Modify | 0.00054552 | 0.00055219 | 0.00056166 | 0.0 | 0.80
|
||||
Other | | 0.01546 | | | 22.32
|
||||
|
||||
Nlocal: 200 ave 203 max 196 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 1 1
|
||||
Nghost: 172.5 ave 177 max 169 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Neighs: 1747.75 ave 1807 max 1700 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 6991
|
||||
Ave neighs/atom = 8.73875
|
||||
Neighbor list builds = 61
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
17
examples/fire/log.10Jan22.neb.sivac.abcfire.g++.4
Normal file
17
examples/fire/log.10Jan22.neb.sivac.abcfire.g++.4
Normal file
@ -0,0 +1,17 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
Running on 4 partitions of processors
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4
|
||||
0 7.5525391 2.671788 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.33333333 -2212.7428 0.66666667 -2212.2247 1 -2211.7959
|
||||
10 1.2242355 0.086595582 0.072648705 1.2242355 1.0816895 0.42626249 0.3565233 1.6241341 0 -2213.3361 0.37088188 -2212.9098 0.71413586 -2212.9224 1 -2213.2663
|
||||
20 0.19588932 0.0012168353 0.030662384 0.19588932 0.75515983 0.40437453 0.39852311 1.7268527 0 -2213.3367 0.34208306 -2212.9388 0.66423726 -2212.9323 1 -2213.3309
|
||||
30 0.1869187 0.0021226034 0.017499232 0.1869187 0.76520951 0.3980839 0.39441394 1.7844461 0 -2213.3372 0.32421631 -2212.9568 0.65133197 -2212.9391 1 -2213.3335
|
||||
40 0.11321955 0.00043584889 0.01537027 0.11321955 0.76532699 0.39554626 0.3935265 1.776706 0 -2213.3372 0.32558467 -2212.9568 0.65544975 -2212.9416 1 -2213.3352
|
||||
50 0.028776728 2.0793338e-05 0.0122002 0.028776728 0.77556626 0.39051956 0.39029332 1.760354 0 -2213.3373 0.32966261 -2212.9549 0.66430354 -2212.9467 1 -2213.337
|
||||
59 0.0099585067 2.416213e-06 0.0047941306 0.0094770722 0.77974186 0.38849588 0.38847136 1.7616644 0 -2213.3374 0.33362989 -2212.9504 0.6658526 -2212.9489 1 -2213.3373
|
||||
Climbing replica = 3
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4
|
||||
59 0.77974186 0.097057869 0.0047941306 0.0094770722 0.77974186 0.38849588 0.38847136 1.7616644 0 -2213.3374 0.33362989 -2212.9504 0.6658526 -2212.9489 1 -2213.3373
|
||||
69 0.13816105 0.0021278109 0.0026465305 0.0048457089 0.11221869 0.50897114 0.50896616 1.7593071 0 -2213.3374 0.27913223 -2213.0388 0.48839722 -2212.8284 1 -2213.3374
|
||||
79 0.062187806 0.00068817247 0.0022273113 0.0040062921 0.04278784 0.50993279 0.50992936 1.7604061 0 -2213.3374 0.26509702 -2213.0624 0.49891123 -2212.8275 1 -2213.3374
|
||||
89 0.043536699 3.7008738e-05 0.0016144278 0.0053609983 0.037774797 0.51011791 0.51011601 1.7613134 0 -2213.3374 0.25270909 -2213.0829 0.50660388 -2212.8273 1 -2213.3374
|
||||
92 0.0080241884 4.3207018e-06 0.0015106164 0.0020805318 0.0078516003 0.51009797 0.51009647 1.7613094 0 -2213.3374 0.25274058 -2213.0828 0.50650134 -2212.8273 1 -2213.3374
|
||||
20
examples/fire/log.10Jan22.neb.sivac.abcfire.g++.8
Normal file
20
examples/fire/log.10Jan22.neb.sivac.abcfire.g++.8
Normal file
@ -0,0 +1,20 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
Running on 8 partitions of processors
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 RD5 PE5 RD6 PE6 RD7 PE7 RD8 PE8
|
||||
0 7.5525391 2.671788 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.14285714 -2213.1848 0.28571429 -2212.8577 0.42857143 -2212.5353 0.57142857 -2212.3131 0.71428571 -2212.192 0.85714286 -2212.0797 1 -2211.7959
|
||||
10 1.2320596 0.087281926 0.072990571 1.2320596 0.92989854 0.52029759 0.45012042 1.6330433 0 -2213.3361 0.1768131 -2213.2012 0.34516176 -2212.9517 0.48368489 -2212.8158 0.62534081 -2212.8355 0.76179961 -2212.9905 0.91907569 -2213.1998 1 -2213.2659
|
||||
20 0.34766227 0.0062948227 0.039292576 0.34766227 0.29244514 0.50478237 0.48179644 1.6785161 0 -2213.3364 0.17128496 -2213.2085 0.33258995 -2212.9636 0.47240082 -2212.8316 0.60975548 -2212.8536 0.74517643 -2213.0112 0.89083794 -2213.2245 1 -2213.3134
|
||||
30 0.35188873 0.0014184218 0.034614799 0.20873149 0.28199021 0.50204801 0.49364972 1.7248952 0 -2213.3367 0.16629621 -2213.2145 0.32222569 -2212.9727 0.46262742 -2212.8346 0.59702463 -2212.8565 0.73099459 -2213.018 0.86817989 -2213.226 1 -2213.3283
|
||||
40 0.057791264 0.00016550907 0.017458611 0.050481075 0.27712368 0.49784376 0.49714972 1.7899665 0 -2213.3371 0.15803421 -2213.2284 0.30761347 -2212.9911 0.44868702 -2212.8393 0.5824406 -2212.8589 0.7140577 -2213.025 0.84935812 -2213.2373 1 -2213.3364
|
||||
50 0.02035645 1.3459811e-05 0.007241779 0.018346539 0.31372054 0.49363003 0.49357565 1.7978909 0 -2213.3373 0.15126982 -2213.2396 0.29942808 -2213.0064 0.44205561 -2212.8437 0.58044898 -2212.858 0.71846013 -2213.0337 0.85908837 -2213.2514 1 -2213.3373
|
||||
59 0.0058988238 1.836036e-06 0.001054484 0.0043504781 0.34547252 0.48989711 0.48989213 1.8067428 0 -2213.3374 0.14670703 -2213.2465 0.29189422 -2213.0193 0.4356769 -2212.8475 0.57841778 -2212.8574 0.71998891 -2213.039 0.85982209 -2213.255 1 -2213.3374
|
||||
Climbing replica = 4
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 RD5 PE5 RD6 PE6 RD7 PE7 RD8 PE8
|
||||
59 0.34547252 0.019420459 0.001054484 0.0043504781 0.34547252 0.48989711 0.48989213 1.8067428 0 -2213.3374 0.14670703 -2213.2465 0.29189422 -2213.0193 0.4356769 -2212.8475 0.57841778 -2212.8574 0.71998891 -2213.039 0.85982209 -2213.255 1 -2213.3374
|
||||
69 0.10391035 0.00029310745 0.0023163968 0.006147836 0.03201585 0.50999215 0.50999139 1.8055039 0 -2213.3374 0.14976505 -2213.2416 0.31653057 -2212.9794 0.5040173 -2212.8274 0.60418343 -2212.8803 0.72364213 -2213.0456 0.86014207 -2213.2555 1 -2213.3374
|
||||
79 0.044198954 0.00015621769 0.00056590472 0.0011565392 0.016883675 0.51005088 0.51005064 1.8053162 0 -2213.3374 0.15190823 -2213.2386 0.31904041 -2212.9755 0.50210886 -2212.8273 0.60661861 -2212.8829 0.72604963 -2213.0499 0.86081173 -2213.2566 1 -2213.3374
|
||||
89 0.027924206 0.00010099828 0.00039692228 0.00069147654 0.010133882 0.51007875 0.51007857 1.8052757 0 -2213.3374 0.15392556 -2213.2357 0.32111624 -2212.9721 0.5007745 -2212.8273 0.60859997 -2212.8851 0.72823532 -2213.0538 0.86154874 -2213.2576 1 -2213.3374
|
||||
99 0.022602497 8.0323241e-05 0.00035956909 0.00060220293 0.0065849079 0.5100882 0.51008806 1.8052618 0 -2213.3374 0.15546867 -2213.2335 0.3225455 -2212.9698 0.50002581 -2212.8273 0.60995779 -2212.8866 0.72985336 -2213.0566 0.86213433 -2213.2584 1 -2213.3374
|
||||
109 0.018298657 5.4288265e-05 0.00030270395 0.00048060071 0.0022651265 0.51009416 0.51009406 1.8053316 0 -2213.3374 0.15820322 -2213.2296 0.32495165 -2212.966 0.49905325 -2212.8273 0.61226527 -2212.8892 0.73282271 -2213.0619 0.86346341 -2213.2602 1 -2213.3374
|
||||
119 0.010211025 1.7221132e-05 0.00017778104 0.00025255624 0.00070655861 0.51009456 0.51009454 1.80572 0 -2213.3374 0.16331253 -2213.2222 0.32937045 -2212.9592 0.49823224 -2212.8273 0.61683399 -2212.8945 0.73931229 -2213.0733 0.86742037 -2213.2653 1 -2213.3374
|
||||
120 0.0089694548 1.3230058e-05 0.00015610596 0.00021792062 0.00063767041 0.51009454 0.51009453 1.805801 0 -2213.3374 0.16403316 -2213.2211 0.33002855 -2212.9582 0.49818893 -2212.8273 0.61760389 -2212.8954 0.74043767 -2213.0753 0.86821424 -2213.2663 1 -2213.3374
|
||||
13
examples/fire/log.10Jan22.neb.sivac.fire.g++.4
Normal file
13
examples/fire/log.10Jan22.neb.sivac.fire.g++.4
Normal file
@ -0,0 +1,13 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
Running on 4 partitions of processors
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4
|
||||
0 7.5525391 2.671788 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.33333333 -2212.7428 0.66666667 -2212.2247 1 -2211.7959
|
||||
10 0.27052752 0.001356138 0.037720292 0.27052752 0.69301341 0.42810715 0.41576292 1.6973242 0 -2213.3364 0.33142703 -2212.9556 0.65564693 -2212.9083 1 -2213.3241
|
||||
20 0.039173241 2.7824683e-05 0.0068809084 0.039173241 0.79038145 0.38423442 0.3838611 1.7679737 0 -2213.3374 0.33055266 -2212.9531 0.66783988 -2212.9545 1 -2213.337
|
||||
30 0.013855638 1.2160957e-06 0.004436268 0.013855638 0.78277475 0.3872256 0.38715703 1.7651047 0 -2213.3374 0.33325742 -2212.9501 0.66706206 -2212.9522 1 -2213.3373
|
||||
32 0.0091216662 4.4201033e-07 0.00361432 0.0091216662 0.78162085 0.38769329 0.38766297 1.7643326 0 -2213.3374 0.33378292 -2212.9497 0.66701627 -2212.9517 1 -2213.3373
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4
|
||||
32 0.78162085 0.097329594 0.00361432 0.0091216662 0.78162085 0.38769329 0.38766297 1.7643326 0 -2213.3374 0.33378292 -2212.9497 0.66701627 -2212.9517 1 -2213.3373
|
||||
42 0.083461182 0.0011080537 0.0019241832 0.0031883847 0.025872474 0.51008033 0.51007596 1.760521 0 -2213.3374 0.49947748 -2212.8273 0.72700806 -2213.0475 1 -2213.3374
|
||||
48 0.0077340761 4.2475523e-06 0.0012682729 0.0019145956 0.004056526 0.51009802 0.5100964 1.7605306 0 -2213.3374 0.49532365 -2212.8273 0.74618733 -2213.0792 1 -2213.3374
|
||||
13
examples/fire/log.10Jan22.neb.sivac.fire.g++.8
Normal file
13
examples/fire/log.10Jan22.neb.sivac.fire.g++.8
Normal file
@ -0,0 +1,13 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
Running on 8 partitions of processors
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 RD5 PE5 RD6 PE6 RD7 PE7 RD8 PE8
|
||||
0 7.5525391 2.671788 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.14285714 -2213.1848 0.28571429 -2212.8577 0.42857143 -2212.5353 0.57142857 -2212.3131 0.71428571 -2212.192 0.85714286 -2212.0797 1 -2211.7959
|
||||
10 0.27486716 0.0017281127 0.037721061 0.27486716 0.32100389 0.50003331 0.48766837 1.7119537 0 -2213.3364 0.14581806 -2213.2404 0.28864803 -2213.0226 0.42984612 -2212.8524 0.56983493 -2212.8364 0.70847557 -2212.9777 0.84375029 -2213.1864 1 -2213.3241
|
||||
20 0.047741482 3.4018843e-05 0.0053928498 0.047741482 0.30221459 0.49495036 0.49459098 1.8074346 0 -2213.3374 0.14054108 -2213.2548 0.28065414 -2213.0386 0.41819565 -2212.8602 0.55627759 -2212.8424 0.70222327 -2213.0092 0.85378572 -2213.2468 1 -2213.337
|
||||
30 0.012567763 6.1780436e-06 0.0026217775 0.012567763 0.33971672 0.49061087 0.49056393 1.8091484 0 -2213.3374 0.13879023 -2213.2573 0.27787573 -2213.0435 0.41888798 -2212.8598 0.56343409 -2212.8468 0.71009982 -2213.0224 0.85508133 -2213.2488 1 -2213.3373
|
||||
32 0.0099818352 5.0445758e-06 0.0023391247 0.0099818352 0.3410653 0.49044531 0.49041427 1.8093473 0 -2213.3374 0.13882973 -2213.2573 0.27807873 -2213.0432 0.41927693 -2212.8594 0.56364277 -2212.8469 0.70980206 -2213.0221 0.85499635 -2213.2488 1 -2213.3374
|
||||
Climbing replica = 5
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 RD5 PE5 RD6 PE6 RD7 PE7 RD8 PE8
|
||||
32 0.3410653 0.018891117 0.0023391247 0.0099818352 0.3410653 0.49044531 0.49041427 1.8093473 0 -2213.3374 0.13882973 -2213.2573 0.27807873 -2213.0432 0.41927693 -2212.8594 0.56364277 -2212.8469 0.70980206 -2213.0221 0.85499635 -2213.2488 1 -2213.3374
|
||||
42 0.042312873 0.00028976371 0.00045314275 0.0018860714 0.042312873 0.50980848 0.50980753 1.8039022 0 -2213.3374 0.13841591 -2213.2584 0.26642019 -2213.0641 0.3725915 -2212.9069 0.49444569 -2212.8276 0.66002775 -2212.9434 0.84108833 -2213.2272 1 -2213.3374
|
||||
51 0.0089751353 1.2746747e-05 0.00016299416 0.00046366447 0.0016749468 0.51009429 0.5100942 1.8053423 0 -2213.3374 0.12912907 -2213.2701 0.25434566 -2213.0852 0.37907396 -2212.9 0.50224055 -2212.8273 0.66630719 -2212.9517 0.83074085 -2213.2125 1 -2213.3374
|
||||
13
examples/fire/log.10Jan22.neb.sivac.fire_mod.g++.4
Normal file
13
examples/fire/log.10Jan22.neb.sivac.fire_mod.g++.4
Normal file
@ -0,0 +1,13 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
Running on 4 partitions of processors
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4
|
||||
0 7.5525391 2.671788 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.33333333 -2212.7428 0.66666667 -2212.2247 1 -2211.7959
|
||||
10 0.46216583 0.0051492795 0.037366657 0.46216583 0.73462727 0.43186008 0.41574663 1.7087071 0 -2213.3365 0.32702986 -2212.9582 0.64999668 -2212.9046 1 -2213.3203
|
||||
20 0.043512314 2.283814e-05 0.012187699 0.043512314 0.76646077 0.39432793 0.3940659 1.7561432 0 -2213.3373 0.32780031 -2212.9572 0.66217652 -2212.9429 1 -2213.337
|
||||
30 0.013325949 1.4246224e-06 0.0044333864 0.013325949 0.78230748 0.38743403 0.38737644 1.7649525 0 -2213.3374 0.33331192 -2212.9499 0.66661645 -2212.9517 1 -2213.3373
|
||||
33 0.0099397657 5.9498676e-07 0.0037851068 0.0099397657 0.78238393 0.38740426 0.38737143 1.7642863 0 -2213.3374 0.3334882 -2212.95 0.6669705 -2212.9517 1 -2213.3373
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4
|
||||
33 0.78238393 0.097532698 0.0037851068 0.0099397657 0.78238393 0.38740426 0.38737143 1.7642863 0 -2213.3374 0.3334882 -2212.95 0.6669705 -2212.9517 1 -2213.3373
|
||||
43 0.11893981 0.0023416724 0.0019497166 0.0030874743 0.11893981 0.50787395 0.5078698 1.7604064 0 -2213.3374 0.51773821 -2212.8295 0.72807049 -2213.0494 1 -2213.3374
|
||||
51 0.008807552 2.9340152e-06 0.0011026254 0.0016276126 0.0050319792 0.51009605 0.51009487 1.7603982 0 -2213.3374 0.49481378 -2212.8273 0.74807379 -2213.0827 1 -2213.3374
|
||||
14
examples/fire/log.10Jan22.neb.sivac.fire_mod.g++.8
Normal file
14
examples/fire/log.10Jan22.neb.sivac.fire_mod.g++.8
Normal file
@ -0,0 +1,14 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
Running on 8 partitions of processors
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 RD5 PE5 RD6 PE6 RD7 PE7 RD8 PE8
|
||||
0 7.5525391 2.671788 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.14285714 -2213.1848 0.28571429 -2212.8577 0.42857143 -2212.5353 0.57142857 -2212.3131 0.71428571 -2212.192 0.85714286 -2212.0797 1 -2211.7959
|
||||
10 0.46447325 0.0052462601 0.037338127 0.46447325 0.37667022 0.50318443 0.48704165 1.7253429 0 -2213.3365 0.14442357 -2213.2417 0.28503505 -2213.0254 0.42409324 -2212.8538 0.56258354 -2212.8333 0.69977887 -2212.9699 0.83619707 -2213.1796 1 -2213.3203
|
||||
20 0.043299594 2.8585254e-05 0.012333757 0.043299594 0.27938535 0.49739645 0.49712539 1.7893093 0 -2213.3373 0.14188026 -2213.2515 0.28157541 -2213.0356 0.4182013 -2212.8603 0.55374849 -2212.8399 0.69415862 -2212.991 0.84452994 -2213.2285 1 -2213.337
|
||||
30 0.012289005 5.974698e-06 0.0023605822 0.012289005 0.32976078 0.49176182 0.49172234 1.8105174 0 -2213.3374 0.13869503 -2213.2576 0.27749295 -2213.0442 0.41784303 -2212.8606 0.56135257 -2212.8456 0.70701715 -2213.0179 0.85358787 -2213.2475 1 -2213.3373
|
||||
33 0.0088647875 3.4085768e-06 0.0020866123 0.0088647875 0.33104665 0.49160744 0.4915799 1.8100979 0 -2213.3374 0.13864807 -2213.2576 0.2776303 -2213.0439 0.4181963 -2212.8603 0.56162447 -2212.8458 0.70717763 -2213.0181 0.85366003 -2213.2475 1 -2213.3374
|
||||
Climbing replica = 5
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 RD5 PE5 RD6 PE6 RD7 PE7 RD8 PE8
|
||||
33 0.33104665 0.017863622 0.0020866123 0.0088647875 0.33104665 0.49160744 0.4915799 1.8100979 0 -2213.3374 0.13864807 -2213.2576 0.2776303 -2213.0439 0.4181963 -2212.8603 0.56162447 -2212.8458 0.70717763 -2213.0181 0.85366003 -2213.2475 1 -2213.3374
|
||||
43 0.054112454 0.00047825561 0.00038962777 0.0015636803 0.054112454 0.50962039 0.50961954 1.8035082 0 -2213.3374 0.13833023 -2213.2584 0.26704509 -2213.0629 0.3730948 -2212.9063 0.49225322 -2212.8278 0.66083256 -2212.9444 0.84198634 -2213.2284 1 -2213.3374
|
||||
53 0.022143267 6.4982107e-05 0.00012753585 0.00045066791 0.018054134 0.51004146 0.51004137 1.8062851 0 -2213.3374 0.11859376 -2213.2817 0.24849089 -2213.0953 0.37834425 -2212.9009 0.49927692 -2212.8273 0.6677767 -2212.9539 0.83286378 -2213.2157 1 -2213.3374
|
||||
62 0.0085119718 1.0949458e-05 8.7993377e-05 0.00026447737 0.0023280053 0.51009368 0.51009365 1.8057897 0 -2213.3374 0.12379906 -2213.2761 0.24933412 -2213.0937 0.37423657 -2212.9056 0.50212345 -2212.8273 0.66767172 -2212.9537 0.83604893 -2213.2201 1 -2213.3374
|
||||
18
examples/fire/log.10Jan22.neb.sivac.qm.g++.4
Normal file
18
examples/fire/log.10Jan22.neb.sivac.qm.g++.4
Normal file
@ -0,0 +1,18 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
Running on 4 partitions of processors
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4
|
||||
0 7.5525391 2.671788 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.33333333 -2212.7428 0.66666667 -2212.2247 1 -2211.7959
|
||||
10 0.24005275 0.0013324036 0.036483049 0.24005275 0.68351722 0.42916118 0.41794425 1.6989349 0 -2213.3365 0.32909183 -2212.9587 0.65386736 -2212.9073 1 -2213.3253
|
||||
20 0.07940898 0.00026889621 0.024706844 0.07940898 0.71637784 0.41387872 0.41157886 1.7343662 0 -2213.3369 0.32478734 -2212.9621 0.65348766 -2212.923 1 -2213.3346
|
||||
30 0.094973706 6.994258e-05 0.015145947 0.035267404 0.7535772 0.40072717 0.40024605 1.7504612 0 -2213.3372 0.32705584 -2212.9584 0.65894506 -2212.9365 1 -2213.3367
|
||||
40 0.027727472 1.9827557e-05 0.011618173 0.022562656 0.76133752 0.39614635 0.39591731 1.7547519 0 -2213.3373 0.32873163 -2212.9562 0.66124255 -2212.9411 1 -2213.337
|
||||
50 0.019429351 9.0662903e-06 0.0087135562 0.015391975 0.76952681 0.39274846 0.3926388 1.7578616 0 -2213.3373 0.33022595 -2212.9543 0.66307279 -2212.9446 1 -2213.3372
|
||||
60 0.018992557 2.6317454e-06 0.005342608 0.0086165759 0.777596 0.38936859 0.38933361 1.7610433 0 -2213.3374 0.33187549 -2212.9523 0.66497619 -2212.948 1 -2213.3373
|
||||
63 0.0097571737 1.6189866e-06 0.0047788465 0.0076143824 0.77864965 0.38888882 0.3888615 1.7615283 0 -2213.3374 0.33212054 -2212.952 0.66525325 -2212.9485 1 -2213.3373
|
||||
Climbing replica = 3
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4
|
||||
63 0.77864965 0.096633568 0.0047788465 0.0076143824 0.77864965 0.38888882 0.3888615 1.7615283 0 -2213.3374 0.33212054 -2212.952 0.66525325 -2212.9485 1 -2213.3373
|
||||
73 0.098863403 0.0011310488 0.0027890076 0.0042744972 0.036283915 0.5102483 0.51023975 1.76072 0 -2213.3374 0.2757098 -2213.0417 0.50430234 -2212.8271 1 -2213.3374
|
||||
83 0.031748825 0.00015683838 0.0020809514 0.0031533485 0.0099572603 0.51014575 0.51014111 1.7602531 0 -2213.3374 0.26034606 -2213.0674 0.50354802 -2212.8272 1 -2213.3374
|
||||
93 0.011560904 6.778749e-06 0.0013983005 0.0020949841 0.0052524482 0.51011026 0.51010823 1.7601164 0 -2213.3374 0.2537964 -2213.0786 0.50388122 -2212.8273 1 -2213.3374
|
||||
96 0.0080547159 4.4226058e-06 0.001318412 0.0019726613 0.0048040798 0.510108 0.5101062 1.7601158 0 -2213.3374 0.25347618 -2213.0792 0.50393582 -2212.8273 1 -2213.3374
|
||||
20
examples/fire/log.10Jan22.neb.sivac.qm.g++.8
Normal file
20
examples/fire/log.10Jan22.neb.sivac.qm.g++.8
Normal file
@ -0,0 +1,20 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
Running on 8 partitions of processors
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 RD5 PE5 RD6 PE6 RD7 PE7 RD8 PE8
|
||||
0 7.5525391 2.671788 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.14285714 -2213.1848 0.28571429 -2212.8577 0.42857143 -2212.5353 0.57142857 -2212.3131 0.71428571 -2212.192 0.85714286 -2212.0797 1 -2211.7959
|
||||
10 0.45237221 0.0038899054 0.043713415 0.45237221 0.33984237 0.50434364 0.47974444 1.681593 0 -2213.3362 0.145972 -2213.2393 0.28963267 -2213.0224 0.43234899 -2212.8512 0.57436617 -2212.8319 0.71564291 -2212.9699 0.85294239 -2213.1766 1 -2213.3116
|
||||
20 0.17466055 0.00038449492 0.027733064 0.16054263 0.29142661 0.49877454 0.49547267 1.7524163 0 -2213.3369 0.14387205 -2213.2456 0.28439667 -2213.0291 0.42233932 -2212.8573 0.5588361 -2212.8381 0.69513708 -2212.9781 0.83702043 -2213.2011 1 -2213.3336
|
||||
30 0.045422642 0.00010721083 0.01818213 0.045422642 0.28112975 0.49759387 0.49675173 1.7746784 0 -2213.3371 0.14290957 -2213.2488 0.28281709 -2213.0326 0.41989281 -2212.859 0.55582211 -2212.8395 0.69368801 -2212.9853 0.83973606 -2213.2161 1 -2213.3363
|
||||
40 0.038021578 6.0627173e-05 0.013142053 0.027303941 0.28657705 0.49667648 0.49635337 1.7848045 0 -2213.3372 0.1420496 -2213.2509 0.28169834 -2213.0351 0.41895631 -2212.8598 0.55576002 -2212.8406 0.69554601 -2212.9918 0.84293215 -2213.2247 1 -2213.3369
|
||||
50 0.023478387 2.5440651e-05 0.0094370881 0.017117841 0.2948129 0.4956627 0.49552819 1.7913648 0 -2213.3373 0.14130551 -2213.2524 0.28080367 -2213.0371 0.41862494 -2212.8601 0.55666336 -2212.8417 0.69796419 -2212.9977 0.84561062 -2213.2308 1 -2213.3372
|
||||
60 0.015568348 1.3385057e-05 0.0065356733 0.010880239 0.30476692 0.49454143 0.49448589 1.7961707 0 -2213.3374 0.14069048 -2213.2537 0.28018046 -2213.0385 0.41875119 -2212.86 0.55806463 -2212.8428 0.70047903 -2213.0032 0.84789117 -2213.2356 1 -2213.3373
|
||||
70 0.011117036 8.589416e-06 0.0046665959 0.0074340441 0.31343723 0.4935777 0.49355166 1.7991441 0 -2213.3374 0.14033265 -2213.2544 0.27992696 -2213.0392 0.41915513 -2212.8596 0.55940642 -2212.8438 0.7024513 -2213.0073 0.8494878 -2213.2387 1 -2213.3373
|
||||
77 0.0095032996 6.4872648e-06 0.003778822 0.0059131255 0.31843187 0.49301961 0.49300316 1.8005356 0 -2213.3374 0.14019726 -2213.2547 0.27989276 -2213.0394 0.41949002 -2212.8594 0.56021116 -2212.8444 0.70351827 -2213.0094 0.85030233 -2213.2402 1 -2213.3374
|
||||
Climbing replica = 5
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 RD3 PE3 RD4 PE4 RD5 PE5 RD6 PE6 RD7 PE7 RD8 PE8
|
||||
77 0.31843187 0.016533023 0.003778822 0.0059131255 0.31843187 0.49301961 0.49300316 1.8005356 0 -2213.3374 0.14019726 -2213.2547 0.27989276 -2213.0394 0.41949002 -2212.8594 0.56021116 -2212.8444 0.70351827 -2213.0094 0.85030233 -2213.2402 1 -2213.3374
|
||||
87 0.068521294 0.00041696849 0.002590902 0.0039658354 0.024993269 0.51001428 0.51000692 1.8017659 0 -2213.3374 0.13988527 -2213.2554 0.27815879 -2213.0427 0.4060317 -2212.8709 0.50551576 -2212.8274 0.69112296 -2212.99 0.84991798 -2213.2398 1 -2213.3374
|
||||
97 0.031487615 0.00015286198 0.0020335677 0.0030841188 0.0070128682 0.51009653 0.51009209 1.8020354 0 -2213.3374 0.13898618 -2213.2569 0.27382107 -2213.0504 0.39686059 -2212.8798 0.50256203 -2212.8273 0.68247072 -2212.9764 0.84621774 -2213.2346 1 -2213.3374
|
||||
107 0.016814587 4.4986184e-05 0.0013659976 0.0020482331 0.0024996635 0.51009833 0.51009639 1.8028763 0 -2213.3374 0.13616152 -2213.2608 0.26706798 -2213.0624 0.38875801 -2212.8885 0.50194006 -2212.8273 0.67498881 -2212.9648 0.84072701 -2213.2269 1 -2213.3374
|
||||
117 0.013420011 2.244148e-05 0.00091637825 0.0013624439 0.0016781664 0.51009641 0.51009556 1.8036672 0 -2213.3374 0.13322116 -2213.2647 0.26208966 -2213.0712 0.38454183 -2212.8933 0.50207828 -2212.8273 0.67150999 -2212.9596 0.83745606 -2213.2222 1 -2213.3374
|
||||
127 0.0091080864 1.3208992e-05 0.00070311367 0.0010407514 0.0013146017 0.5100957 0.5100952 1.804094 0 -2213.3374 0.13160053 -2213.2667 0.25966338 -2213.0755 0.38274006 -2212.8954 0.50217662 -2212.8273 0.6702885 -2212.9577 0.83622287 -2213.2204 1 -2213.3374
|
||||
164
examples/fire/log.12Jan22.meam.abcfire.g++.1
Normal file
164
examples/fire/log.12Jan22.meam.abcfire.g++.1
Normal file
@ -0,0 +1,164 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
boundary p p p
|
||||
|
||||
read_data data.fe
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (28.544 28.544 28.544)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
2010 atoms
|
||||
reading velocities ...
|
||||
2010 velocities
|
||||
read_data CPU = 0.008 seconds
|
||||
|
||||
pair_style meam
|
||||
pair_coeff * * FeTiClibrary.meam Fe Ti C FeTiC.meam C Fe
|
||||
|
||||
thermo 10
|
||||
|
||||
thermo_style custom step pe etotal fmax fnorm temp press
|
||||
thermo_modify format 4*6 %14.10f
|
||||
|
||||
#dump equilibration all custom 1 dump.equilibration id type xu yu zu #v_Adam_m
|
||||
|
||||
min_style fire
|
||||
min_modify abcfire yes
|
||||
minimize 0 1e-8 2000 2000
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.8
|
||||
ghost atom cutoff = 6.8
|
||||
binsize = 3.4, bins = 9 9 9
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair meam, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
(2) pair meam, perpetual, half/full from (1)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
Parameters for fire:
|
||||
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
|
||||
0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes yes
|
||||
Per MPI rank memory allocation (min/avg/max) = 13.27 | 13.27 | 13.27 Mbytes
|
||||
Step PotEng TotEng Fmax Fnorm Temp Press
|
||||
0 -8539.4134 -8539.4134 33.3812609852 149.2218938260 0.0000000000 42466.191
|
||||
10 -8635.2561 -8621.874 0.9035374930 8.2841652563 51.5321376919 24701.182
|
||||
20 -8638.1322 -8637.9357 0.2179866784 2.4553386624 0.7567028383 24392.093
|
||||
30 -8638.5411 -8633.5915 0.0704221916 0.9114623898 19.0603547295 24324.082
|
||||
40 -8638.7307 -8635.0354 0.0171101148 0.2845462418 14.2299231191 24249.07
|
||||
50 -8638.7764 -8638.7764 0.0232158425 0.1195248412 0.0000062096 24065.961
|
||||
60 -8638.7772 -8638.7578 0.0054237107 0.0968719805 0.0746392559 24063.887
|
||||
70 -8638.7786 -8638.753 0.0043159214 0.0867099619 0.0987414646 24064.322
|
||||
80 -8638.7809 -8638.7532 0.0029784363 0.0718894582 0.1066340300 24064.12
|
||||
90 -8638.7852 -8638.7546 0.0018278251 0.0423997876 0.1177458780 24063.572
|
||||
100 -8638.787 -8638.787 0.0313352366 0.0592265786 0.0000033266 24061.369
|
||||
110 -8638.787 -8638.7867 0.0055507072 0.0251576061 0.0012867761 24061.365
|
||||
120 -8638.7871 -8638.7858 0.0008575018 0.0226351789 0.0046770192 24061.379
|
||||
130 -8638.7871 -8638.7858 0.0014000595 0.0217216709 0.0049964508 24061.335
|
||||
140 -8638.7872 -8638.7858 0.0006775017 0.0193034293 0.0054090574 24061.226
|
||||
150 -8638.7875 -8638.7859 0.0004585222 0.0130851805 0.0063013510 24060.956
|
||||
160 -8638.7877 -8638.7877 0.0010772011 0.0058996438 0.0001742557 24060.59
|
||||
170 -8638.7877 -8638.7877 0.0016576920 0.0061269582 0.0001709578 24060.586
|
||||
180 -8638.7877 -8638.7877 0.0018537651 0.0062372856 0.0000309151 24060.583
|
||||
190 -8638.7877 -8638.7877 0.0004272120 0.0054160960 0.0000834607 24060.582
|
||||
200 -8638.7877 -8638.7877 0.0001840014 0.0052931259 0.0000900680 24060.579
|
||||
210 -8638.7877 -8638.7877 0.0001760180 0.0050705626 0.0001003210 24060.572
|
||||
220 -8638.7877 -8638.7877 0.0001537542 0.0044462229 0.0001267583 24060.552
|
||||
230 -8638.7878 -8638.7877 0.0000859055 0.0025350010 0.0001886971 24060.486
|
||||
240 -8638.7878 -8638.7878 0.0007620364 0.0019253589 0.0000000012 24060.446
|
||||
250 -8638.7878 -8638.7878 0.0000947804 0.0014613046 0.0000174347 24060.444
|
||||
260 -8638.7878 -8638.7878 0.0000795833 0.0013709865 0.0000226726 24060.441
|
||||
270 -8638.7878 -8638.7878 0.0000405720 0.0012093173 0.0000247925 24060.435
|
||||
280 -8638.7878 -8638.7878 0.0000257889 0.0007705466 0.0000286960 24060.418
|
||||
290 -8638.7878 -8638.7878 0.0022597503 0.0044779276 0.0000093289 24060.402
|
||||
300 -8638.7878 -8638.7878 0.0001024146 0.0003913964 0.0000019137 24060.402
|
||||
310 -8638.7878 -8638.7878 0.0000242009 0.0003432070 0.0000000383 24060.402
|
||||
320 -8638.7878 -8638.7878 0.0000111806 0.0003388136 0.0000000650 24060.402
|
||||
330 -8638.7878 -8638.7878 0.0000110924 0.0003360323 0.0000000743 24060.402
|
||||
340 -8638.7878 -8638.7878 0.0000108390 0.0003283691 0.0000000966 24060.402
|
||||
350 -8638.7878 -8638.7878 0.0000100246 0.0003039216 0.0000001652 24060.401
|
||||
360 -8638.7878 -8638.7878 0.0000069676 0.0002119841 0.0000003818 24060.398
|
||||
370 -8638.7878 -8638.7878 0.0000091366 0.0001096385 0.0000000024 24060.394
|
||||
380 -8638.7878 -8638.7878 0.0000092893 0.0000997325 0.0000001125 24060.393
|
||||
390 -8638.7878 -8638.7878 0.0000026972 0.0000829828 0.0000001453 24060.393
|
||||
400 -8638.7878 -8638.7878 0.0000074514 0.0000493254 0.0000001670 24060.392
|
||||
410 -8638.7878 -8638.7878 0.0000203634 0.0000306333 0.0000000098 24060.39
|
||||
420 -8638.7878 -8638.7878 0.0000115677 0.0000220538 0.0000000019 24060.39
|
||||
430 -8638.7878 -8638.7878 0.0000008102 0.0000152335 0.0000000025 24060.39
|
||||
440 -8638.7878 -8638.7878 0.0000004463 0.0000141273 0.0000000026 24060.39
|
||||
450 -8638.7878 -8638.7878 0.0000003931 0.0000112759 0.0000000030 24060.39
|
||||
460 -8638.7878 -8638.7878 0.0000162179 0.0000322336 0.0000000027 24060.39
|
||||
470 -8638.7878 -8638.7878 0.0000084605 0.0000166384 0.0000000000 24060.39
|
||||
480 -8638.7878 -8638.7878 0.0000009836 0.0000040497 0.0000000000 24060.39
|
||||
490 -8638.7878 -8638.7878 0.0000001096 0.0000035184 0.0000000000 24060.39
|
||||
500 -8638.7878 -8638.7878 0.0000001228 0.0000034837 0.0000000000 24060.39
|
||||
510 -8638.7878 -8638.7878 0.0000001057 0.0000033955 0.0000000000 24060.39
|
||||
520 -8638.7878 -8638.7878 0.0000000980 0.0000031508 0.0000000000 24060.39
|
||||
530 -8638.7878 -8638.7878 0.0000000743 0.0000023950 0.0000000001 24060.39
|
||||
540 -8638.7878 -8638.7878 0.0000001824 0.0000011703 0.0000000000 24060.39
|
||||
550 -8638.7878 -8638.7878 0.0000001347 0.0000010127 0.0000000000 24060.39
|
||||
560 -8638.7878 -8638.7878 0.0000000260 0.0000008355 0.0000000000 24060.39
|
||||
570 -8638.7878 -8638.7878 0.0000000276 0.0000005700 0.0000000000 24060.39
|
||||
580 -8638.7878 -8638.7878 0.0000019673 0.0000025344 0.0000000000 24060.39
|
||||
590 -8638.7878 -8638.7878 0.0000000738 0.0000001971 0.0000000000 24060.39
|
||||
600 -8638.7878 -8638.7878 0.0000000438 0.0000001704 0.0000000000 24060.39
|
||||
610 -8638.7878 -8638.7878 0.0000000147 0.0000001517 0.0000000000 24060.39
|
||||
620 -8638.7878 -8638.7878 0.0000000049 0.0000001266 0.0000000000 24060.39
|
||||
630 -8638.7878 -8638.7878 0.0000000299 0.0000000728 0.0000000000 24060.39
|
||||
640 -8638.7878 -8638.7878 0.0000000601 0.0000000936 0.0000000000 24060.39
|
||||
650 -8638.7878 -8638.7878 0.0000000276 0.0000000542 0.0000000000 24060.39
|
||||
660 -8638.7878 -8638.7878 0.0000000053 0.0000000389 0.0000000000 24060.39
|
||||
670 -8638.7878 -8638.7878 0.0000000022 0.0000000381 0.0000000000 24060.39
|
||||
680 -8638.7878 -8638.7878 0.0000000014 0.0000000372 0.0000000000 24060.39
|
||||
690 -8638.7878 -8638.7878 0.0000000010 0.0000000350 0.0000000000 24060.39
|
||||
700 -8638.7878 -8638.7878 0.0000000009 0.0000000286 0.0000000000 24060.39
|
||||
710 -8638.7878 -8638.7878 0.0000001052 0.0000001375 0.0000000000 24060.39
|
||||
715 -8638.7878 -8638.7878 0.0000000016 0.0000000097 0.0000000000 24060.39
|
||||
Loop time of 49.3625 on 1 procs for 715 steps with 2010 atoms
|
||||
|
||||
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = force tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-8539.41337824707 -8638.78776794075 -8638.78776794073
|
||||
Force two-norm initial, final = 149.22189 9.6882329e-09
|
||||
Force max component initial, final = 33.381261 1.5956604e-09
|
||||
Final line search alpha, max atom move = 0 0
|
||||
Iterations, force evaluations = 715 715
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 49.292 | 49.292 | 49.292 | 0.0 | 99.86
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.018004 | 0.018004 | 0.018004 | 0.0 | 0.04
|
||||
Output | 0.0029564 | 0.0029564 | 0.0029564 | 0.0 | 0.01
|
||||
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Other | | 0.04925 | | | 0.10
|
||||
|
||||
Nlocal: 2010 ave 2010 max 2010 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 4128 ave 4128 max 4128 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 113165 ave 113165 max 113165 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 226330 ave 226330 max 226330 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 226330
|
||||
Ave neighs/atom = 112.60199
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:49
|
||||
164
examples/fire/log.12Jan22.meam.abcfire.g++.4
Normal file
164
examples/fire/log.12Jan22.meam.abcfire.g++.4
Normal file
@ -0,0 +1,164 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
boundary p p p
|
||||
|
||||
read_data data.fe
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (28.544 28.544 28.544)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
reading atoms ...
|
||||
2010 atoms
|
||||
reading velocities ...
|
||||
2010 velocities
|
||||
read_data CPU = 0.007 seconds
|
||||
|
||||
pair_style meam
|
||||
pair_coeff * * FeTiClibrary.meam Fe Ti C FeTiC.meam C Fe
|
||||
|
||||
thermo 10
|
||||
|
||||
thermo_style custom step pe etotal fmax fnorm temp press
|
||||
thermo_modify format 4*6 %14.10f
|
||||
|
||||
#dump equilibration all custom 1 dump.equilibration id type xu yu zu #v_Adam_m
|
||||
|
||||
min_style fire
|
||||
min_modify abcfire yes
|
||||
minimize 0 1e-8 2000 2000
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.8
|
||||
ghost atom cutoff = 6.8
|
||||
binsize = 3.4, bins = 9 9 9
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair meam, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
(2) pair meam, perpetual, half/full from (1)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
Parameters for fire:
|
||||
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
|
||||
0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes yes
|
||||
Per MPI rank memory allocation (min/avg/max) = 9.829 | 9.833 | 9.842 Mbytes
|
||||
Step PotEng TotEng Fmax Fnorm Temp Press
|
||||
0 -8539.4134 -8539.4134 33.3812609852 149.2218938260 0.0000000000 42466.191
|
||||
10 -8635.2561 -8621.874 0.9035374930 8.2841652563 51.5321376919 24701.182
|
||||
20 -8638.1322 -8637.9357 0.2179866784 2.4553386624 0.7567028383 24392.093
|
||||
30 -8638.5411 -8633.5915 0.0704221916 0.9114623898 19.0603547295 24324.082
|
||||
40 -8638.7307 -8635.0354 0.0171101148 0.2845462418 14.2299231191 24249.07
|
||||
50 -8638.7764 -8638.7764 0.0232158424 0.1195248412 0.0000062096 24065.961
|
||||
60 -8638.7772 -8638.7578 0.0054237107 0.0968719805 0.0746392559 24063.887
|
||||
70 -8638.7786 -8638.753 0.0043159214 0.0867099619 0.0987414646 24064.322
|
||||
80 -8638.7809 -8638.7532 0.0029784363 0.0718894582 0.1066340300 24064.12
|
||||
90 -8638.7852 -8638.7546 0.0018278251 0.0423997876 0.1177458780 24063.572
|
||||
100 -8638.787 -8638.787 0.0313352366 0.0592265786 0.0000033266 24061.369
|
||||
110 -8638.787 -8638.7867 0.0055507072 0.0251576061 0.0012867761 24061.365
|
||||
120 -8638.7871 -8638.7858 0.0008575018 0.0226351789 0.0046770192 24061.379
|
||||
130 -8638.7871 -8638.7858 0.0014000595 0.0217216709 0.0049964508 24061.335
|
||||
140 -8638.7872 -8638.7858 0.0006775017 0.0193034293 0.0054090574 24061.226
|
||||
150 -8638.7875 -8638.7859 0.0004585222 0.0130851805 0.0063013510 24060.956
|
||||
160 -8638.7877 -8638.7877 0.0010772011 0.0058996438 0.0001742557 24060.59
|
||||
170 -8638.7877 -8638.7877 0.0016576920 0.0061269582 0.0001709578 24060.586
|
||||
180 -8638.7877 -8638.7877 0.0018537651 0.0062372856 0.0000309151 24060.583
|
||||
190 -8638.7877 -8638.7877 0.0004272120 0.0054160960 0.0000834607 24060.582
|
||||
200 -8638.7877 -8638.7877 0.0001840014 0.0052931259 0.0000900680 24060.579
|
||||
210 -8638.7877 -8638.7877 0.0001760180 0.0050705626 0.0001003210 24060.572
|
||||
220 -8638.7877 -8638.7877 0.0001537542 0.0044462229 0.0001267583 24060.552
|
||||
230 -8638.7878 -8638.7877 0.0000859055 0.0025350010 0.0001886971 24060.486
|
||||
240 -8638.7878 -8638.7878 0.0007620364 0.0019253589 0.0000000012 24060.446
|
||||
250 -8638.7878 -8638.7878 0.0000947804 0.0014613046 0.0000174347 24060.444
|
||||
260 -8638.7878 -8638.7878 0.0000795833 0.0013709864 0.0000226726 24060.441
|
||||
270 -8638.7878 -8638.7878 0.0000405720 0.0012093173 0.0000247925 24060.435
|
||||
280 -8638.7878 -8638.7878 0.0000257889 0.0007705466 0.0000286960 24060.418
|
||||
290 -8638.7878 -8638.7878 0.0022597496 0.0044779276 0.0000093289 24060.402
|
||||
300 -8638.7878 -8638.7878 0.0001024146 0.0003913964 0.0000019137 24060.402
|
||||
310 -8638.7878 -8638.7878 0.0000242009 0.0003432070 0.0000000383 24060.402
|
||||
320 -8638.7878 -8638.7878 0.0000111806 0.0003388136 0.0000000650 24060.402
|
||||
330 -8638.7878 -8638.7878 0.0000110924 0.0003360323 0.0000000743 24060.402
|
||||
340 -8638.7878 -8638.7878 0.0000108390 0.0003283691 0.0000000966 24060.402
|
||||
350 -8638.7878 -8638.7878 0.0000100246 0.0003039216 0.0000001652 24060.401
|
||||
360 -8638.7878 -8638.7878 0.0000069676 0.0002119841 0.0000003818 24060.398
|
||||
370 -8638.7878 -8638.7878 0.0000091366 0.0001096385 0.0000000024 24060.394
|
||||
380 -8638.7878 -8638.7878 0.0000092893 0.0000997325 0.0000001125 24060.393
|
||||
390 -8638.7878 -8638.7878 0.0000026972 0.0000829828 0.0000001453 24060.393
|
||||
400 -8638.7878 -8638.7878 0.0000074514 0.0000493254 0.0000001670 24060.392
|
||||
410 -8638.7878 -8638.7878 0.0000203634 0.0000306333 0.0000000098 24060.39
|
||||
420 -8638.7878 -8638.7878 0.0000115677 0.0000220538 0.0000000019 24060.39
|
||||
430 -8638.7878 -8638.7878 0.0000008102 0.0000152335 0.0000000025 24060.39
|
||||
440 -8638.7878 -8638.7878 0.0000004463 0.0000141273 0.0000000026 24060.39
|
||||
450 -8638.7878 -8638.7878 0.0000003931 0.0000112759 0.0000000030 24060.39
|
||||
460 -8638.7878 -8638.7878 0.0000162182 0.0000322336 0.0000000027 24060.39
|
||||
470 -8638.7878 -8638.7878 0.0000084606 0.0000166385 0.0000000000 24060.39
|
||||
480 -8638.7878 -8638.7878 0.0000009836 0.0000040497 0.0000000000 24060.39
|
||||
490 -8638.7878 -8638.7878 0.0000001096 0.0000035184 0.0000000000 24060.39
|
||||
500 -8638.7878 -8638.7878 0.0000001228 0.0000034837 0.0000000000 24060.39
|
||||
510 -8638.7878 -8638.7878 0.0000001057 0.0000033955 0.0000000000 24060.39
|
||||
520 -8638.7878 -8638.7878 0.0000000980 0.0000031508 0.0000000000 24060.39
|
||||
530 -8638.7878 -8638.7878 0.0000000743 0.0000023950 0.0000000001 24060.39
|
||||
540 -8638.7878 -8638.7878 0.0000001824 0.0000011703 0.0000000000 24060.39
|
||||
550 -8638.7878 -8638.7878 0.0000001347 0.0000010127 0.0000000000 24060.39
|
||||
560 -8638.7878 -8638.7878 0.0000000260 0.0000008355 0.0000000000 24060.39
|
||||
570 -8638.7878 -8638.7878 0.0000000276 0.0000005700 0.0000000000 24060.39
|
||||
580 -8638.7878 -8638.7878 0.0000019673 0.0000025344 0.0000000000 24060.39
|
||||
590 -8638.7878 -8638.7878 0.0000000738 0.0000001971 0.0000000000 24060.39
|
||||
600 -8638.7878 -8638.7878 0.0000000438 0.0000001704 0.0000000000 24060.39
|
||||
610 -8638.7878 -8638.7878 0.0000000147 0.0000001517 0.0000000000 24060.39
|
||||
620 -8638.7878 -8638.7878 0.0000000049 0.0000001266 0.0000000000 24060.39
|
||||
630 -8638.7878 -8638.7878 0.0000000299 0.0000000728 0.0000000000 24060.39
|
||||
640 -8638.7878 -8638.7878 0.0000000601 0.0000000936 0.0000000000 24060.39
|
||||
650 -8638.7878 -8638.7878 0.0000000276 0.0000000543 0.0000000000 24060.39
|
||||
660 -8638.7878 -8638.7878 0.0000000053 0.0000000389 0.0000000000 24060.39
|
||||
670 -8638.7878 -8638.7878 0.0000000022 0.0000000381 0.0000000000 24060.39
|
||||
680 -8638.7878 -8638.7878 0.0000000014 0.0000000372 0.0000000000 24060.39
|
||||
690 -8638.7878 -8638.7878 0.0000000010 0.0000000350 0.0000000000 24060.39
|
||||
700 -8638.7878 -8638.7878 0.0000000009 0.0000000286 0.0000000000 24060.39
|
||||
710 -8638.7878 -8638.7878 0.0000001052 0.0000001378 0.0000000000 24060.39
|
||||
715 -8638.7878 -8638.7878 0.0000000016 0.0000000097 0.0000000000 24060.39
|
||||
Loop time of 13.2993 on 4 procs for 715 steps with 2010 atoms
|
||||
|
||||
99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = force tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-8539.41337824882 -8638.78776794069 -8638.7877679407
|
||||
Force two-norm initial, final = 149.22189 9.6849015e-09
|
||||
Force max component initial, final = 33.381261 1.5851453e-09
|
||||
Final line search alpha, max atom move = 0 0
|
||||
Iterations, force evaluations = 715 715
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 13.102 | 13.147 | 13.225 | 1.3 | 98.86
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.048818 | 0.12607 | 0.17203 | 13.2 | 0.95
|
||||
Output | 0.0019991 | 0.0021369 | 0.0025467 | 0.5 | 0.02
|
||||
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Other | | 0.0236 | | | 0.18
|
||||
|
||||
Nlocal: 502.5 ave 506 max 501 min
|
||||
Histogram: 2 0 1 0 0 0 0 0 0 1
|
||||
Nghost: 2140.5 ave 2142 max 2138 min
|
||||
Histogram: 1 0 0 0 0 0 0 2 0 1
|
||||
Neighs: 28291.2 ave 28634 max 28130 min
|
||||
Histogram: 2 0 1 0 0 0 0 0 0 1
|
||||
FullNghs: 56582.5 ave 57272 max 56234 min
|
||||
Histogram: 2 0 1 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 226330
|
||||
Ave neighs/atom = 112.60199
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:13
|
||||
188
examples/fire/log.12Jan22.meam.fire.g++.1
Normal file
188
examples/fire/log.12Jan22.meam.fire.g++.1
Normal file
@ -0,0 +1,188 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
boundary p p p
|
||||
|
||||
read_data data.fe
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (28.544 28.544 28.544)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
2010 atoms
|
||||
reading velocities ...
|
||||
2010 velocities
|
||||
read_data CPU = 0.008 seconds
|
||||
|
||||
pair_style meam
|
||||
pair_coeff * * FeTiClibrary.meam Fe Ti C FeTiC.meam C Fe
|
||||
|
||||
thermo 10
|
||||
|
||||
thermo_style custom step pe etotal fmax fnorm temp press
|
||||
thermo_modify format 4*6 %14.10f
|
||||
|
||||
#dump equilibration all custom 1 dump.equilibration id type xu yu zu #v_Adam_m
|
||||
|
||||
min_style fire
|
||||
minimize 0 1e-8 2000 2000
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.8
|
||||
ghost atom cutoff = 6.8
|
||||
binsize = 3.4, bins = 9 9 9
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair meam, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
(2) pair meam, perpetual, half/full from (1)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
Parameters for fire:
|
||||
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
|
||||
0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes no
|
||||
Per MPI rank memory allocation (min/avg/max) = 13.27 | 13.27 | 13.27 Mbytes
|
||||
Step PotEng TotEng Fmax Fnorm Temp Press
|
||||
0 -8539.4134 -8539.4134 33.3812609852 149.2218938260 0.0000000000 42466.191
|
||||
10 -8620.4188 -8561.2881 8.7382189895 39.4289227713 227.7028096591 31245.842
|
||||
20 -8637.3058 -8611.0805 0.7027399836 5.0712657863 100.9892872429 25202.715
|
||||
30 -8638.5165 -8635.874 0.3094254276 1.7040057516 10.1754959665 24080.467
|
||||
40 -8638.7427 -8638.5392 0.0890706180 0.5572689004 0.7835708954 24100.748
|
||||
50 -8638.7659 -8638.7619 0.0159599352 0.2120652264 0.0154352372 24069.592
|
||||
60 -8638.7745 -8638.7656 0.0055805129 0.1093712230 0.0342244570 24065.745
|
||||
70 -8638.7827 -8638.7687 0.0030177878 0.0608444174 0.0535987591 24064.023
|
||||
80 -8638.7854 -8638.7854 0.0133124350 0.0520775184 0.0000023757 24062.203
|
||||
90 -8638.7854 -8638.7854 0.0024041647 0.0414667362 0.0001379013 24062.178
|
||||
100 -8638.7855 -8638.7854 0.0015720081 0.0405193198 0.0003414973 24062.128
|
||||
110 -8638.7857 -8638.7854 0.0014582503 0.0385615718 0.0009091205 24062.03
|
||||
120 -8638.7865 -8638.7856 0.0010692751 0.0300335877 0.0033297604 24061.625
|
||||
130 -8638.7872 -8638.7872 0.0012042254 0.0198180280 0.0000839361 24061.119
|
||||
140 -8638.7872 -8638.7872 0.0006807783 0.0194633254 0.0000241496 24061.115
|
||||
150 -8638.7872 -8638.7872 0.0006707020 0.0191491051 0.0000676704 24061.106
|
||||
160 -8638.7873 -8638.7872 0.0006471253 0.0184800327 0.0001689602 24061.083
|
||||
170 -8638.7874 -8638.7873 0.0005401322 0.0154330632 0.0006051648 24060.975
|
||||
180 -8638.7877 -8638.7876 0.0222503960 0.0419732193 0.0000864255 24060.676
|
||||
190 -8638.7877 -8638.7877 0.0002671860 0.0076779892 0.0000010637 24060.676
|
||||
200 -8638.7877 -8638.7877 0.0002645788 0.0076001326 0.0000055394 24060.673
|
||||
210 -8638.7877 -8638.7877 0.0002585995 0.0074296740 0.0000158210 24060.667
|
||||
220 -8638.7877 -8638.7877 0.0002305586 0.0066366674 0.0000625409 24060.637
|
||||
230 -8638.7877 -8638.7877 0.0191152696 0.0318194001 0.0001633281 24060.515
|
||||
240 -8638.7878 -8638.7878 0.0010683168 0.0037842930 0.0000002819 24060.51
|
||||
250 -8638.7878 -8638.7878 0.0002863860 0.0032582040 0.0000015736 24060.509
|
||||
260 -8638.7878 -8638.7878 0.0001086886 0.0031669815 0.0000034162 24060.506
|
||||
270 -8638.7878 -8638.7878 0.0001002125 0.0029212065 0.0000096700 24060.497
|
||||
280 -8638.7878 -8638.7878 0.0016933152 0.0031280416 0.0000328005 24060.455
|
||||
290 -8638.7878 -8638.7878 0.0004172974 0.0017452435 0.0000005901 24060.449
|
||||
300 -8638.7878 -8638.7878 0.0000516088 0.0015168494 0.0000016177 24060.445
|
||||
310 -8638.7878 -8638.7878 0.0000458735 0.0013510065 0.0000035690 24060.439
|
||||
320 -8638.7878 -8638.7878 0.0000529426 0.0008482378 0.0000003085 24060.421
|
||||
330 -8638.7878 -8638.7878 0.0001793711 0.0008608557 0.0000002160 24060.42
|
||||
340 -8638.7878 -8638.7878 0.0000552824 0.0007689773 0.0000004978 24060.418
|
||||
350 -8638.7878 -8638.7878 0.0000220045 0.0006541813 0.0000011366 24060.414
|
||||
360 -8638.7878 -8638.7878 0.0005034381 0.0008435399 0.0000000072 24060.405
|
||||
370 -8638.7878 -8638.7878 0.0001050744 0.0004368008 0.0000000659 24060.405
|
||||
380 -8638.7878 -8638.7878 0.0000127939 0.0003822331 0.0000001503 24060.404
|
||||
390 -8638.7878 -8638.7878 0.0000102870 0.0003085895 0.0000003626 24060.401
|
||||
400 -8638.7878 -8638.7878 0.0000153795 0.0002173162 0.0000000084 24060.398
|
||||
410 -8638.7878 -8638.7878 0.0000166762 0.0002065760 0.0000000209 24060.397
|
||||
420 -8638.7878 -8638.7878 0.0000098838 0.0001903394 0.0000000449 24060.397
|
||||
430 -8638.7878 -8638.7878 0.0000154646 0.0001417776 0.0000001142 24060.395
|
||||
440 -8638.7878 -8638.7878 0.0000734302 0.0001584259 0.0000000025 24060.394
|
||||
450 -8638.7878 -8638.7878 0.0000149189 0.0001059754 0.0000000064 24060.394
|
||||
460 -8638.7878 -8638.7878 0.0000051011 0.0000940137 0.0000000137 24060.393
|
||||
470 -8638.7878 -8638.7878 0.0000800679 0.0001369245 0.0000000346 24060.392
|
||||
480 -8638.7878 -8638.7878 0.0000174300 0.0000603252 0.0000000007 24060.392
|
||||
490 -8638.7878 -8638.7878 0.0000016853 0.0000516242 0.0000000019 24060.392
|
||||
500 -8638.7878 -8638.7878 0.0000019163 0.0000458853 0.0000000042 24060.392
|
||||
510 -8638.7878 -8638.7878 0.0000026929 0.0000287951 0.0000000004 24060.391
|
||||
520 -8638.7878 -8638.7878 0.0000072250 0.0000294234 0.0000000003 24060.391
|
||||
530 -8638.7878 -8638.7878 0.0000025585 0.0000260184 0.0000000006 24060.391
|
||||
540 -8638.7878 -8638.7878 0.0000009444 0.0000221035 0.0000000013 24060.391
|
||||
550 -8638.7878 -8638.7878 0.0000172399 0.0000293221 0.0000000000 24060.39
|
||||
560 -8638.7878 -8638.7878 0.0000033822 0.0000148369 0.0000000001 24060.39
|
||||
570 -8638.7878 -8638.7878 0.0000004145 0.0000128892 0.0000000002 24060.39
|
||||
580 -8638.7878 -8638.7878 0.0000003636 0.0000104065 0.0000000004 24060.39
|
||||
590 -8638.7878 -8638.7878 0.0000006949 0.0000073604 0.0000000000 24060.39
|
||||
600 -8638.7878 -8638.7878 0.0000004550 0.0000069858 0.0000000000 24060.39
|
||||
610 -8638.7878 -8638.7878 0.0000002705 0.0000064271 0.0000000001 24060.39
|
||||
620 -8638.7878 -8638.7878 0.0000004274 0.0000047909 0.0000000001 24060.39
|
||||
630 -8638.7878 -8638.7878 0.0000025336 0.0000053210 0.0000000000 24060.39
|
||||
640 -8638.7878 -8638.7878 0.0000005773 0.0000035713 0.0000000000 24060.39
|
||||
650 -8638.7878 -8638.7878 0.0000001315 0.0000031757 0.0000000000 24060.39
|
||||
660 -8638.7878 -8638.7878 0.0000027388 0.0000046149 0.0000000000 24060.39
|
||||
670 -8638.7878 -8638.7878 0.0000005476 0.0000020449 0.0000000000 24060.39
|
||||
680 -8638.7878 -8638.7878 0.0000000684 0.0000017461 0.0000000000 24060.39
|
||||
690 -8638.7878 -8638.7878 0.0000000556 0.0000015531 0.0000000000 24060.39
|
||||
700 -8638.7878 -8638.7878 0.0000000665 0.0000009720 0.0000000000 24060.39
|
||||
710 -8638.7878 -8638.7878 0.0000002222 0.0000009975 0.0000000000 24060.39
|
||||
720 -8638.7878 -8638.7878 0.0000000667 0.0000008816 0.0000000000 24060.39
|
||||
730 -8638.7878 -8638.7878 0.0000000271 0.0000007491 0.0000000000 24060.39
|
||||
740 -8638.7878 -8638.7878 0.0000005899 0.0000009891 0.0000000000 24060.39
|
||||
750 -8638.7878 -8638.7878 0.0000001226 0.0000005016 0.0000000000 24060.39
|
||||
760 -8638.7878 -8638.7878 0.0000000138 0.0000004377 0.0000000000 24060.39
|
||||
770 -8638.7878 -8638.7878 0.0000000112 0.0000003534 0.0000000000 24060.39
|
||||
780 -8638.7878 -8638.7878 0.0000000180 0.0000002492 0.0000000000 24060.39
|
||||
790 -8638.7878 -8638.7878 0.0000000194 0.0000002369 0.0000000000 24060.39
|
||||
800 -8638.7878 -8638.7878 0.0000000115 0.0000002183 0.0000000000 24060.39
|
||||
810 -8638.7878 -8638.7878 0.0000000178 0.0000001628 0.0000000000 24060.39
|
||||
820 -8638.7878 -8638.7878 0.0000000834 0.0000001823 0.0000000000 24060.39
|
||||
830 -8638.7878 -8638.7878 0.0000000169 0.0000001219 0.0000000000 24060.39
|
||||
840 -8638.7878 -8638.7878 0.0000000059 0.0000001082 0.0000000000 24060.39
|
||||
850 -8638.7878 -8638.7878 0.0000000905 0.0000001571 0.0000000000 24060.39
|
||||
860 -8638.7878 -8638.7878 0.0000000198 0.0000000695 0.0000000000 24060.39
|
||||
870 -8638.7878 -8638.7878 0.0000000019 0.0000000596 0.0000000000 24060.39
|
||||
880 -8638.7878 -8638.7878 0.0000000022 0.0000000530 0.0000000000 24060.39
|
||||
890 -8638.7878 -8638.7878 0.0000000031 0.0000000333 0.0000000000 24060.39
|
||||
900 -8638.7878 -8638.7878 0.0000000082 0.0000000340 0.0000000000 24060.39
|
||||
910 -8638.7878 -8638.7878 0.0000000029 0.0000000301 0.0000000000 24060.39
|
||||
920 -8638.7878 -8638.7878 0.0000000011 0.0000000256 0.0000000000 24060.39
|
||||
930 -8638.7878 -8638.7878 0.0000000196 0.0000000339 0.0000000000 24060.39
|
||||
940 -8638.7878 -8638.7878 0.0000000038 0.0000000172 0.0000000000 24060.39
|
||||
950 -8638.7878 -8638.7878 0.0000000005 0.0000000150 0.0000000000 24060.39
|
||||
960 -8638.7878 -8638.7878 0.0000000004 0.0000000121 0.0000000000 24060.39
|
||||
966 -8638.7878 -8638.7878 0.0000000008 0.0000000087 0.0000000000 24060.39
|
||||
Loop time of 71.0648 on 1 procs for 966 steps with 2010 atoms
|
||||
|
||||
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = force tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-8539.41337824707 -8638.78776794072 -8638.78776794073
|
||||
Force two-norm initial, final = 149.22189 8.6700128e-09
|
||||
Force max component initial, final = 33.381261 8.070854e-10
|
||||
Final line search alpha, max atom move = 0 0
|
||||
Iterations, force evaluations = 966 1017
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 70.96 | 70.96 | 70.96 | 0.0 | 99.85
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.025842 | 0.025842 | 0.025842 | 0.0 | 0.04
|
||||
Output | 0.0038696 | 0.0038696 | 0.0038696 | 0.0 | 0.01
|
||||
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Other | | 0.07529 | | | 0.11
|
||||
|
||||
Nlocal: 2010 ave 2010 max 2010 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 4128 ave 4128 max 4128 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 113165 ave 113165 max 113165 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 226330 ave 226330 max 226330 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 226330
|
||||
Ave neighs/atom = 112.60199
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:01:11
|
||||
188
examples/fire/log.12Jan22.meam.fire.g++.4
Normal file
188
examples/fire/log.12Jan22.meam.fire.g++.4
Normal file
@ -0,0 +1,188 @@
|
||||
LAMMPS (22 Dec 2022)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
boundary p p p
|
||||
|
||||
read_data data.fe
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (28.544 28.544 28.544)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
reading atoms ...
|
||||
2010 atoms
|
||||
reading velocities ...
|
||||
2010 velocities
|
||||
read_data CPU = 0.008 seconds
|
||||
|
||||
pair_style meam
|
||||
pair_coeff * * FeTiClibrary.meam Fe Ti C FeTiC.meam C Fe
|
||||
|
||||
thermo 10
|
||||
|
||||
thermo_style custom step pe etotal fmax fnorm temp press
|
||||
thermo_modify format 4*6 %14.10f
|
||||
|
||||
#dump equilibration all custom 1 dump.equilibration id type xu yu zu #v_Adam_m
|
||||
|
||||
min_style fire
|
||||
minimize 0 1e-8 2000 2000
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.8
|
||||
ghost atom cutoff = 6.8
|
||||
binsize = 3.4, bins = 9 9 9
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair meam, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
(2) pair meam, perpetual, half/full from (1)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
Parameters for fire:
|
||||
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
|
||||
0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes no
|
||||
Per MPI rank memory allocation (min/avg/max) = 9.829 | 9.833 | 9.842 Mbytes
|
||||
Step PotEng TotEng Fmax Fnorm Temp Press
|
||||
0 -8539.4134 -8539.4134 33.3812609852 149.2218938260 0.0000000000 42466.191
|
||||
10 -8620.4188 -8561.2881 8.7382189895 39.4289227713 227.7028096591 31245.842
|
||||
20 -8637.3058 -8611.0805 0.7027399836 5.0712657863 100.9892872429 25202.715
|
||||
30 -8638.5165 -8635.874 0.3094254276 1.7040057516 10.1754959665 24080.467
|
||||
40 -8638.7427 -8638.5392 0.0890706180 0.5572689004 0.7835708954 24100.748
|
||||
50 -8638.7659 -8638.7619 0.0159599352 0.2120652264 0.0154352372 24069.592
|
||||
60 -8638.7745 -8638.7656 0.0055805129 0.1093712230 0.0342244570 24065.745
|
||||
70 -8638.7827 -8638.7687 0.0030177878 0.0608444174 0.0535987591 24064.023
|
||||
80 -8638.7854 -8638.7854 0.0133124350 0.0520775184 0.0000023757 24062.203
|
||||
90 -8638.7854 -8638.7854 0.0024041647 0.0414667362 0.0001379013 24062.178
|
||||
100 -8638.7855 -8638.7854 0.0015720081 0.0405193198 0.0003414973 24062.128
|
||||
110 -8638.7857 -8638.7854 0.0014582503 0.0385615718 0.0009091205 24062.03
|
||||
120 -8638.7865 -8638.7856 0.0010692751 0.0300335877 0.0033297604 24061.625
|
||||
130 -8638.7872 -8638.7872 0.0012042254 0.0198180280 0.0000839361 24061.119
|
||||
140 -8638.7872 -8638.7872 0.0006807783 0.0194633254 0.0000241496 24061.115
|
||||
150 -8638.7872 -8638.7872 0.0006707020 0.0191491051 0.0000676704 24061.106
|
||||
160 -8638.7873 -8638.7872 0.0006471253 0.0184800327 0.0001689602 24061.083
|
||||
170 -8638.7874 -8638.7873 0.0005401322 0.0154330632 0.0006051648 24060.975
|
||||
180 -8638.7877 -8638.7876 0.0222503967 0.0419732193 0.0000864255 24060.676
|
||||
190 -8638.7877 -8638.7877 0.0002671860 0.0076779892 0.0000010637 24060.676
|
||||
200 -8638.7877 -8638.7877 0.0002645788 0.0076001326 0.0000055394 24060.673
|
||||
210 -8638.7877 -8638.7877 0.0002585995 0.0074296740 0.0000158210 24060.667
|
||||
220 -8638.7877 -8638.7877 0.0002305586 0.0066366674 0.0000625409 24060.637
|
||||
230 -8638.7877 -8638.7877 0.0191152701 0.0318194000 0.0001633281 24060.515
|
||||
240 -8638.7878 -8638.7878 0.0010683169 0.0037842930 0.0000002819 24060.51
|
||||
250 -8638.7878 -8638.7878 0.0002863860 0.0032582040 0.0000015736 24060.509
|
||||
260 -8638.7878 -8638.7878 0.0001086886 0.0031669815 0.0000034162 24060.506
|
||||
270 -8638.7878 -8638.7878 0.0001002125 0.0029212065 0.0000096700 24060.497
|
||||
280 -8638.7878 -8638.7878 0.0016933152 0.0031280416 0.0000328005 24060.455
|
||||
290 -8638.7878 -8638.7878 0.0004172974 0.0017452435 0.0000005901 24060.449
|
||||
300 -8638.7878 -8638.7878 0.0000516088 0.0015168494 0.0000016177 24060.445
|
||||
310 -8638.7878 -8638.7878 0.0000458735 0.0013510065 0.0000035690 24060.439
|
||||
320 -8638.7878 -8638.7878 0.0000529426 0.0008482378 0.0000003085 24060.421
|
||||
330 -8638.7878 -8638.7878 0.0001793711 0.0008608557 0.0000002160 24060.42
|
||||
340 -8638.7878 -8638.7878 0.0000552824 0.0007689773 0.0000004978 24060.418
|
||||
350 -8638.7878 -8638.7878 0.0000220045 0.0006541813 0.0000011366 24060.414
|
||||
360 -8638.7878 -8638.7878 0.0005034381 0.0008435399 0.0000000072 24060.405
|
||||
370 -8638.7878 -8638.7878 0.0001050744 0.0004368008 0.0000000659 24060.405
|
||||
380 -8638.7878 -8638.7878 0.0000127939 0.0003822331 0.0000001503 24060.404
|
||||
390 -8638.7878 -8638.7878 0.0000102870 0.0003085895 0.0000003626 24060.401
|
||||
400 -8638.7878 -8638.7878 0.0000153795 0.0002173162 0.0000000084 24060.398
|
||||
410 -8638.7878 -8638.7878 0.0000166762 0.0002065760 0.0000000209 24060.397
|
||||
420 -8638.7878 -8638.7878 0.0000098838 0.0001903394 0.0000000449 24060.397
|
||||
430 -8638.7878 -8638.7878 0.0000154646 0.0001417776 0.0000001142 24060.395
|
||||
440 -8638.7878 -8638.7878 0.0000734302 0.0001584259 0.0000000025 24060.394
|
||||
450 -8638.7878 -8638.7878 0.0000149189 0.0001059754 0.0000000064 24060.394
|
||||
460 -8638.7878 -8638.7878 0.0000051011 0.0000940137 0.0000000137 24060.393
|
||||
470 -8638.7878 -8638.7878 0.0000800679 0.0001369245 0.0000000346 24060.392
|
||||
480 -8638.7878 -8638.7878 0.0000174300 0.0000603252 0.0000000007 24060.392
|
||||
490 -8638.7878 -8638.7878 0.0000016853 0.0000516242 0.0000000019 24060.392
|
||||
500 -8638.7878 -8638.7878 0.0000019163 0.0000458853 0.0000000042 24060.392
|
||||
510 -8638.7878 -8638.7878 0.0000026929 0.0000287951 0.0000000004 24060.391
|
||||
520 -8638.7878 -8638.7878 0.0000072250 0.0000294234 0.0000000003 24060.391
|
||||
530 -8638.7878 -8638.7878 0.0000025585 0.0000260184 0.0000000006 24060.391
|
||||
540 -8638.7878 -8638.7878 0.0000009444 0.0000221035 0.0000000013 24060.391
|
||||
550 -8638.7878 -8638.7878 0.0000172399 0.0000293221 0.0000000000 24060.39
|
||||
560 -8638.7878 -8638.7878 0.0000033822 0.0000148369 0.0000000001 24060.39
|
||||
570 -8638.7878 -8638.7878 0.0000004145 0.0000128892 0.0000000002 24060.39
|
||||
580 -8638.7878 -8638.7878 0.0000003636 0.0000104065 0.0000000004 24060.39
|
||||
590 -8638.7878 -8638.7878 0.0000006949 0.0000073604 0.0000000000 24060.39
|
||||
600 -8638.7878 -8638.7878 0.0000004550 0.0000069858 0.0000000000 24060.39
|
||||
610 -8638.7878 -8638.7878 0.0000002705 0.0000064271 0.0000000001 24060.39
|
||||
620 -8638.7878 -8638.7878 0.0000004274 0.0000047909 0.0000000001 24060.39
|
||||
630 -8638.7878 -8638.7878 0.0000025336 0.0000053210 0.0000000000 24060.39
|
||||
640 -8638.7878 -8638.7878 0.0000005773 0.0000035713 0.0000000000 24060.39
|
||||
650 -8638.7878 -8638.7878 0.0000001315 0.0000031757 0.0000000000 24060.39
|
||||
660 -8638.7878 -8638.7878 0.0000027388 0.0000046149 0.0000000000 24060.39
|
||||
670 -8638.7878 -8638.7878 0.0000005476 0.0000020449 0.0000000000 24060.39
|
||||
680 -8638.7878 -8638.7878 0.0000000684 0.0000017461 0.0000000000 24060.39
|
||||
690 -8638.7878 -8638.7878 0.0000000556 0.0000015531 0.0000000000 24060.39
|
||||
700 -8638.7878 -8638.7878 0.0000000665 0.0000009720 0.0000000000 24060.39
|
||||
710 -8638.7878 -8638.7878 0.0000002222 0.0000009975 0.0000000000 24060.39
|
||||
720 -8638.7878 -8638.7878 0.0000000667 0.0000008816 0.0000000000 24060.39
|
||||
730 -8638.7878 -8638.7878 0.0000000271 0.0000007491 0.0000000000 24060.39
|
||||
740 -8638.7878 -8638.7878 0.0000005899 0.0000009891 0.0000000000 24060.39
|
||||
750 -8638.7878 -8638.7878 0.0000001226 0.0000005016 0.0000000000 24060.39
|
||||
760 -8638.7878 -8638.7878 0.0000000138 0.0000004377 0.0000000000 24060.39
|
||||
770 -8638.7878 -8638.7878 0.0000000112 0.0000003534 0.0000000000 24060.39
|
||||
780 -8638.7878 -8638.7878 0.0000000180 0.0000002492 0.0000000000 24060.39
|
||||
790 -8638.7878 -8638.7878 0.0000000194 0.0000002369 0.0000000000 24060.39
|
||||
800 -8638.7878 -8638.7878 0.0000000115 0.0000002183 0.0000000000 24060.39
|
||||
810 -8638.7878 -8638.7878 0.0000000178 0.0000001628 0.0000000000 24060.39
|
||||
820 -8638.7878 -8638.7878 0.0000000834 0.0000001823 0.0000000000 24060.39
|
||||
830 -8638.7878 -8638.7878 0.0000000169 0.0000001219 0.0000000000 24060.39
|
||||
840 -8638.7878 -8638.7878 0.0000000059 0.0000001082 0.0000000000 24060.39
|
||||
850 -8638.7878 -8638.7878 0.0000000905 0.0000001571 0.0000000000 24060.39
|
||||
860 -8638.7878 -8638.7878 0.0000000198 0.0000000695 0.0000000000 24060.39
|
||||
870 -8638.7878 -8638.7878 0.0000000019 0.0000000596 0.0000000000 24060.39
|
||||
880 -8638.7878 -8638.7878 0.0000000022 0.0000000530 0.0000000000 24060.39
|
||||
890 -8638.7878 -8638.7878 0.0000000031 0.0000000333 0.0000000000 24060.39
|
||||
900 -8638.7878 -8638.7878 0.0000000082 0.0000000340 0.0000000000 24060.39
|
||||
910 -8638.7878 -8638.7878 0.0000000029 0.0000000301 0.0000000000 24060.39
|
||||
920 -8638.7878 -8638.7878 0.0000000011 0.0000000256 0.0000000000 24060.39
|
||||
930 -8638.7878 -8638.7878 0.0000000196 0.0000000339 0.0000000000 24060.39
|
||||
940 -8638.7878 -8638.7878 0.0000000038 0.0000000172 0.0000000000 24060.39
|
||||
950 -8638.7878 -8638.7878 0.0000000005 0.0000000150 0.0000000000 24060.39
|
||||
960 -8638.7878 -8638.7878 0.0000000004 0.0000000121 0.0000000000 24060.39
|
||||
966 -8638.7878 -8638.7878 0.0000000008 0.0000000087 0.0000000000 24060.39
|
||||
Loop time of 19.2478 on 4 procs for 966 steps with 2010 atoms
|
||||
|
||||
99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = force tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-8539.41337824882 -8638.78776794068 -8638.78776794069
|
||||
Force two-norm initial, final = 149.22189 8.6700796e-09
|
||||
Force max component initial, final = 33.381261 8.0698814e-10
|
||||
Final line search alpha, max atom move = 0 0
|
||||
Iterations, force evaluations = 966 1017
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 18.853 | 18.912 | 19.051 | 1.9 | 98.26
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.15835 | 0.29708 | 0.3559 | 14.9 | 1.54
|
||||
Output | 0.0026191 | 0.0027698 | 0.0032088 | 0.5 | 0.01
|
||||
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Other | | 0.03585 | | | 0.19
|
||||
|
||||
Nlocal: 502.5 ave 506 max 501 min
|
||||
Histogram: 2 0 1 0 0 0 0 0 0 1
|
||||
Nghost: 2140.5 ave 2142 max 2138 min
|
||||
Histogram: 1 0 0 0 0 0 0 2 0 1
|
||||
Neighs: 28291.2 ave 28634 max 28130 min
|
||||
Histogram: 2 0 1 0 0 0 0 0 0 1
|
||||
FullNghs: 56582.5 ave 57272 max 56234 min
|
||||
Histogram: 2 0 1 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 226330
|
||||
Ave neighs/atom = 112.60199
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:19
|
||||
@ -51,6 +51,9 @@ lmpinstalledpkgs.h
|
||||
lmpgitversion.h
|
||||
mliap_model_python_couple.cpp
|
||||
mliap_model_python_couple.h
|
||||
# removed on 11 January 2022
|
||||
min_fire_old.cpp
|
||||
min_fire_old.h
|
||||
# renamed on 11 July 2022
|
||||
lj_sdk_common.h
|
||||
angle_sdk.cpp
|
||||
|
||||
15
src/min.cpp
15
src/min.cpp
@ -72,6 +72,7 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
|
||||
delaystep_start_flag = 1;
|
||||
max_vdotf_negatif = 2000;
|
||||
alpha_final = 0.0;
|
||||
abcflag = 0;
|
||||
|
||||
elist_global = elist_atom = nullptr;
|
||||
vlist_global = vlist_atom = cvlist_atom = nullptr;
|
||||
@ -719,13 +720,17 @@ void Min::modify_params(int narg, char **arg)
|
||||
else if (strcmp(arg[iarg+1],"eulerexplicit") == 0) integrator = EULEREXPLICIT;
|
||||
else error->all(FLERR,"Illegal min_modify command");
|
||||
iarg += 2;
|
||||
} else if (strcmp(arg[iarg],"abcfire") == 0) {
|
||||
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
|
||||
abcflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
|
||||
iarg += 2;
|
||||
} else if (strcmp(arg[iarg],"line") == 0) {
|
||||
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
|
||||
if (strcmp(arg[iarg+1],"backtrack") == 0) linestyle = 0;
|
||||
else if (strcmp(arg[iarg+1],"quadratic") == 0) linestyle = 1;
|
||||
else if (strcmp(arg[iarg+1],"forcezero") == 0) linestyle = 2;
|
||||
else if (strcmp(arg[iarg+1],"spin_cubic") == 0) linestyle = 3;
|
||||
else if (strcmp(arg[iarg+1],"spin_none") == 0) linestyle = 4;
|
||||
if (strcmp(arg[iarg+1],"backtrack") == 0) linestyle = BACKTRACK;
|
||||
else if (strcmp(arg[iarg+1],"quadratic") == 0) linestyle = QUADRATIC;
|
||||
else if (strcmp(arg[iarg+1],"forcezero") == 0) linestyle = FORCEZERO;
|
||||
else if (strcmp(arg[iarg+1],"spin_cubic") == 0) linestyle = SPIN_CUBIC;
|
||||
else if (strcmp(arg[iarg+1],"spin_none") == 0) linestyle = SPIN_NONE;
|
||||
else error->all(FLERR,"Illegal min_modify command");
|
||||
iarg += 2;
|
||||
} else if (strcmp(arg[iarg],"norm") == 0) {
|
||||
|
||||
@ -100,6 +100,7 @@ class Min : protected Pointers {
|
||||
int halfstepback_flag; // half step backward when v.f <= 0.0
|
||||
int delaystep_start_flag; // delay the initial dt_shrink
|
||||
int max_vdotf_negatif; // maximum iteration with v.f > 0.0
|
||||
int abcflag; // when 1 use ABC-FIRE variant instead of FIRE, default 0
|
||||
|
||||
int nelist_global, nelist_atom; // # of PE,virial computes to check
|
||||
int nvlist_global, nvlist_atom, ncvlist_atom;
|
||||
|
||||
197
src/min_fire.cpp
197
src/min_fire.cpp
@ -14,6 +14,11 @@
|
||||
/* ----------------------------------------------------------------------
|
||||
Contributing authors: Julien Guénolé, CNRS and
|
||||
Erik Bitzek, FAU Erlangen-Nuernberg
|
||||
|
||||
Support for ABC-FIRE:
|
||||
Sebastian Echeverri Restrepo, SKF, King's College London
|
||||
Predrag Andric, SKF
|
||||
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "min_fire.h"
|
||||
@ -66,20 +71,20 @@ void MinFire::setup_style()
|
||||
double **v = atom->v;
|
||||
int nlocal = atom->nlocal;
|
||||
|
||||
// print the parameters used within fire into the log
|
||||
// print the parameters used within fire/abcfire into the log
|
||||
|
||||
const char *integrator_names[] = {"eulerimplicit", "verlet", "leapfrog", "eulerexplicit"};
|
||||
const char *yesno[] = {"yes", "no"};
|
||||
const char *yesno[] = {"no", "yes"};
|
||||
|
||||
if (comm->me == 0)
|
||||
utils::logmesg(lmp,
|
||||
" Parameters for {}:\n"
|
||||
" {:^5} {:^9} {:^6} {:^8} {:^6} {:^11} {:^4} {:^4} {:^14} {:^12} \n"
|
||||
" {:^5} {:^9} {:^6} {:^8} {:^6} {:^11} {:^4} {:^4} {:^14} {:^12} \n",
|
||||
" {:^5} {:^9} {:^6} {:^8} {:^6} {:^11} {:^4} {:^4} {:^14} {:^12} {:^11}\n"
|
||||
" {:^5} {:^9} {:^6} {:^8} {:^6} {:^11} {:^4} {:^4} {:^14} {:^12} {:^11}\n",
|
||||
update->minimize_style, "dmax", "delaystep", "dtgrow", "dtshrink", "alpha0",
|
||||
"alphashrink", "tmax", "tmin", "integrator", "halfstepback", dmax, delaystep,
|
||||
dtgrow, dtshrink, alpha0, alphashrink, tmax, tmin, integrator_names[integrator],
|
||||
yesno[halfstepback_flag]);
|
||||
"alphashrink", "tmax", "tmin", "integrator", "halfstepback", "abcfire", dmax,
|
||||
delaystep, dtgrow, dtshrink, alpha0, alphashrink, tmax, tmin,
|
||||
integrator_names[integrator], yesno[halfstepback_flag], yesno[abcflag]);
|
||||
|
||||
// initialize the velocities
|
||||
|
||||
@ -101,22 +106,61 @@ void MinFire::reset_vectors()
|
||||
if (nvec) fvec = atom->f[0];
|
||||
}
|
||||
|
||||
// clang-format off
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int MinFire::iterate(int maxiter)
|
||||
{
|
||||
switch (integrator) {
|
||||
case EULERIMPLICIT:
|
||||
if (abcflag)
|
||||
return run_iterate<EULERIMPLICIT, true>(maxiter);
|
||||
else
|
||||
return run_iterate<EULERIMPLICIT, false>(maxiter);
|
||||
break;
|
||||
case VERLET:
|
||||
if (abcflag)
|
||||
return run_iterate<VERLET, true>(maxiter);
|
||||
else
|
||||
return run_iterate<VERLET, false>(maxiter);
|
||||
break;
|
||||
case LEAPFROG:
|
||||
if (abcflag)
|
||||
return run_iterate<LEAPFROG, true>(maxiter);
|
||||
else
|
||||
return run_iterate<LEAPFROG, false>(maxiter);
|
||||
break;
|
||||
case EULEREXPLICIT:
|
||||
if (abcflag)
|
||||
return run_iterate<EULEREXPLICIT, true>(maxiter);
|
||||
else
|
||||
return run_iterate<EULEREXPLICIT, false>(maxiter);
|
||||
break;
|
||||
|
||||
default:
|
||||
error->all(FLERR, "Unexpected integrator style {}; expected 1-{}", integrator,
|
||||
(int) EULEREXPLICIT);
|
||||
return MAXITER;
|
||||
}
|
||||
}
|
||||
|
||||
// clang-format off
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
template <int INTEGRATOR, bool ABCFLAG> int MinFire::run_iterate(int maxiter)
|
||||
{
|
||||
bigint ntimestep;
|
||||
double vmax,vdotf,vdotfall,vdotv,vdotvall,fdotf,fdotfall;
|
||||
double scale1,scale2;
|
||||
double dtvone,dtv,dtf,dtfm;
|
||||
double abc;
|
||||
int flag,flagall;
|
||||
|
||||
alpha_final = 0.0;
|
||||
|
||||
// Leap Frog integration initialization
|
||||
|
||||
if (integrator == LEAPFROG) {
|
||||
if (INTEGRATOR == LEAPFROG) {
|
||||
|
||||
double **f = atom->f;
|
||||
double **v = atom->v;
|
||||
@ -165,7 +209,7 @@ int MinFire::iterate(int maxiter)
|
||||
double *mass = atom->mass;
|
||||
int *type = atom->type;
|
||||
|
||||
// vdotfall = v dot f
|
||||
// vdotfall = v dot f
|
||||
|
||||
vdotf = 0.0;
|
||||
for (int i = 0; i < nlocal; i++)
|
||||
@ -216,9 +260,22 @@ int MinFire::iterate(int maxiter)
|
||||
MPI_Allreduce(&fdotf,&fdotfall,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
|
||||
}
|
||||
|
||||
scale1 = 1.0 - alpha;
|
||||
if (fdotfall <= 1e-20) scale2 = 0.0;
|
||||
else scale2 = alpha * sqrt(vdotvall/fdotfall);
|
||||
if (ABCFLAG) {
|
||||
// limit the value of alpha to avoid divergence of abcfire
|
||||
if (alpha < 1e-10) {
|
||||
alpha=1e-10;
|
||||
}
|
||||
|
||||
// calculate the factor abc, used for abcfire
|
||||
abc = (1-pow(1-alpha, (ntimestep-last_negative)));
|
||||
scale1 = (1.0 - alpha) / abc ;
|
||||
if (fdotfall <= 1e-20) scale2 = 0.0;
|
||||
else scale2 = (alpha * sqrt(vdotvall/fdotfall)) / abc;
|
||||
} else {
|
||||
scale1 = 1.0 - alpha;
|
||||
if (fdotfall <= 1e-20) scale2 = 0.0;
|
||||
else scale2 = alpha * sqrt(vdotvall/fdotfall);
|
||||
}
|
||||
|
||||
if (ntimestep - last_negative > delaystep) {
|
||||
dt = MIN(dt*dtgrow,dtmax);
|
||||
@ -226,14 +283,14 @@ int MinFire::iterate(int maxiter)
|
||||
alpha *= alphashrink;
|
||||
}
|
||||
|
||||
// else (v dot f) <= 0
|
||||
// if more than delaystep since starting the relaxation:
|
||||
// reset alpha
|
||||
// if dt*dtshrink > dtmin:
|
||||
// decrease timestep
|
||||
// update global timestep (for thermo output)
|
||||
// half step back within the dynamics: x(t) = x(t-0.5*dt)
|
||||
// reset velocities: v = 0
|
||||
// else (v dot f) <= 0
|
||||
// if more than delaystep since starting the relaxation:
|
||||
// reset alpha
|
||||
// if dt*dtshrink > dtmin:
|
||||
// decrease timestep
|
||||
// update global timestep (for thermo output)
|
||||
// half step back within the dynamics: x(t) = x(t-0.5*dt)
|
||||
// reset velocities: v = 0
|
||||
|
||||
} else {
|
||||
last_negative = ntimestep;
|
||||
@ -269,27 +326,29 @@ int MinFire::iterate(int maxiter)
|
||||
flagv0 = 1;
|
||||
}
|
||||
|
||||
// evaluates velocties to estimate wether dtv has to be limited
|
||||
// required when v have been reset
|
||||
if (!ABCFLAG) {
|
||||
// evaluates velocties to estimate wether dtv has to be limited
|
||||
// required when v have been reset
|
||||
|
||||
if (flagv0) {
|
||||
dtf = dt * force->ftm2v;
|
||||
energy_force(0);
|
||||
neval++;
|
||||
if (flagv0) {
|
||||
dtf = dt * force->ftm2v;
|
||||
energy_force(0);
|
||||
neval++;
|
||||
|
||||
if (rmass) {
|
||||
for (int i = 0; i < nlocal; i++) {
|
||||
dtfm = dtf / rmass[i];
|
||||
v[i][0] = dtfm * f[i][0];
|
||||
v[i][1] = dtfm * f[i][1];
|
||||
v[i][2] = dtfm * f[i][2];
|
||||
}
|
||||
} else {
|
||||
for (int i = 0; i < nlocal; i++) {
|
||||
dtfm = dtf / mass[type[i]];
|
||||
v[i][0] = dtfm * f[i][0];
|
||||
v[i][1] = dtfm * f[i][1];
|
||||
v[i][2] = dtfm * f[i][2];
|
||||
if (rmass) {
|
||||
for (int i = 0; i < nlocal; i++) {
|
||||
dtfm = dtf / rmass[i];
|
||||
v[i][0] = dtfm * f[i][0];
|
||||
v[i][1] = dtfm * f[i][1];
|
||||
v[i][2] = dtfm * f[i][2];
|
||||
}
|
||||
} else {
|
||||
for (int i = 0; i < nlocal; i++) {
|
||||
dtfm = dtf / mass[type[i]];
|
||||
v[i][0] = dtfm * f[i][0];
|
||||
v[i][1] = dtfm * f[i][1];
|
||||
v[i][2] = dtfm * f[i][2];
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
@ -298,10 +357,12 @@ int MinFire::iterate(int maxiter)
|
||||
|
||||
dtvone = dt;
|
||||
|
||||
for (int i = 0; i < nlocal; i++) {
|
||||
vmax = MAX(fabs(v[i][0]),fabs(v[i][1]));
|
||||
vmax = MAX(vmax,fabs(v[i][2]));
|
||||
if (dtvone*vmax > dmax) dtvone = dmax/vmax;
|
||||
if (!ABCFLAG) {
|
||||
for (int i = 0; i < nlocal; i++) {
|
||||
vmax = MAX(fabs(v[i][0]),fabs(v[i][1]));
|
||||
vmax = MAX(vmax,fabs(v[i][2]));
|
||||
if (dtvone*vmax > dmax) dtvone = dmax/vmax;
|
||||
}
|
||||
}
|
||||
|
||||
MPI_Allreduce(&dtvone,&dtv,1,MPI_DOUBLE,MPI_MIN,world);
|
||||
@ -323,7 +384,7 @@ int MinFire::iterate(int maxiter)
|
||||
|
||||
// Adapt to requested integration style for dynamics
|
||||
|
||||
if (integrator == EULERIMPLICIT || integrator == LEAPFROG) {
|
||||
if ((INTEGRATOR == EULERIMPLICIT) || (INTEGRATOR == LEAPFROG)) {
|
||||
|
||||
dtf = dtv * force->ftm2v;
|
||||
|
||||
@ -337,6 +398,12 @@ int MinFire::iterate(int maxiter)
|
||||
v[i][0] = scale1*v[i][0] + scale2*f[i][0];
|
||||
v[i][1] = scale1*v[i][1] + scale2*f[i][1];
|
||||
v[i][2] = scale1*v[i][2] + scale2*f[i][2];
|
||||
if (ABCFLAG) {
|
||||
// make sure that the displacement is not larger than dmax
|
||||
if (fabs(v[i][0]*dtv)>dmax){v[i][0]=dmax/dtv*v[i][0]/fabs(v[i][0]);}
|
||||
if (fabs(v[i][1]*dtv)>dmax){v[i][1]=dmax/dtv*v[i][1]/fabs(v[i][1]);}
|
||||
if (fabs(v[i][2]*dtv)>dmax){v[i][2]=dmax/dtv*v[i][2]/fabs(v[i][2]);}
|
||||
}
|
||||
}
|
||||
x[i][0] += dtv * v[i][0];
|
||||
x[i][1] += dtv * v[i][1];
|
||||
@ -352,6 +419,12 @@ int MinFire::iterate(int maxiter)
|
||||
v[i][0] = scale1*v[i][0] + scale2*f[i][0];
|
||||
v[i][1] = scale1*v[i][1] + scale2*f[i][1];
|
||||
v[i][2] = scale1*v[i][2] + scale2*f[i][2];
|
||||
if (ABCFLAG) {
|
||||
// make sure that the displacement is not larger than dmax
|
||||
if (fabs(v[i][0]*dtv)>dmax){v[i][0]=dmax/dtv*v[i][0]/fabs(v[i][0]);}
|
||||
if (fabs(v[i][1]*dtv)>dmax){v[i][1]=dmax/dtv*v[i][1]/fabs(v[i][1]);}
|
||||
if (fabs(v[i][2]*dtv)>dmax){v[i][2]=dmax/dtv*v[i][2]/fabs(v[i][2]);}
|
||||
}
|
||||
}
|
||||
x[i][0] += dtv * v[i][0];
|
||||
x[i][1] += dtv * v[i][1];
|
||||
@ -363,9 +436,9 @@ int MinFire::iterate(int maxiter)
|
||||
ecurrent = energy_force(0);
|
||||
neval++;
|
||||
|
||||
// Velocity Verlet integration
|
||||
// Velocity Verlet integration
|
||||
|
||||
} else if (integrator == VERLET) {
|
||||
} else if (INTEGRATOR == VERLET) {
|
||||
|
||||
dtf = 0.5 * dtv * force->ftm2v;
|
||||
|
||||
@ -379,6 +452,12 @@ int MinFire::iterate(int maxiter)
|
||||
v[i][0] = scale1*v[i][0] + scale2*f[i][0];
|
||||
v[i][1] = scale1*v[i][1] + scale2*f[i][1];
|
||||
v[i][2] = scale1*v[i][2] + scale2*f[i][2];
|
||||
if (ABCFLAG) {
|
||||
// make sure that the displacement is not larger than dmax
|
||||
if (fabs(v[i][0]*dtv)>dmax){v[i][0]=dmax/dtv*v[i][0]/fabs(v[i][0]);}
|
||||
if (fabs(v[i][1]*dtv)>dmax){v[i][1]=dmax/dtv*v[i][1]/fabs(v[i][1]);}
|
||||
if (fabs(v[i][2]*dtv)>dmax){v[i][2]=dmax/dtv*v[i][2]/fabs(v[i][2]);}
|
||||
}
|
||||
}
|
||||
x[i][0] += dtv * v[i][0];
|
||||
x[i][1] += dtv * v[i][1];
|
||||
@ -394,6 +473,12 @@ int MinFire::iterate(int maxiter)
|
||||
v[i][0] = scale1*v[i][0] + scale2*f[i][0];
|
||||
v[i][1] = scale1*v[i][1] + scale2*f[i][1];
|
||||
v[i][2] = scale1*v[i][2] + scale2*f[i][2];
|
||||
if (ABCFLAG) {
|
||||
// make sure that the displacement is not larger than dmax
|
||||
if (fabs(v[i][0]*dtv)>dmax){v[i][0]=dmax/dtv*v[i][0]/fabs(v[i][0]);}
|
||||
if (fabs(v[i][1]*dtv)>dmax){v[i][1]=dmax/dtv*v[i][1]/fabs(v[i][1]);}
|
||||
if (fabs(v[i][2]*dtv)>dmax){v[i][2]=dmax/dtv*v[i][2]/fabs(v[i][2]);}
|
||||
}
|
||||
}
|
||||
x[i][0] += dtv * v[i][0];
|
||||
x[i][1] += dtv * v[i][1];
|
||||
@ -411,7 +496,7 @@ int MinFire::iterate(int maxiter)
|
||||
v[i][0] += dtfm * f[i][0];
|
||||
v[i][1] += dtfm * f[i][1];
|
||||
v[i][2] += dtfm * f[i][2];
|
||||
}
|
||||
}
|
||||
} else {
|
||||
for (int i = 0; i < nlocal; i++) {
|
||||
dtfm = dtf / mass[type[i]];
|
||||
@ -421,9 +506,9 @@ int MinFire::iterate(int maxiter)
|
||||
}
|
||||
}
|
||||
|
||||
// Standard Euler integration
|
||||
// Standard Euler integration
|
||||
|
||||
} else if (integrator == EULEREXPLICIT) {
|
||||
} else if (INTEGRATOR == EULEREXPLICIT) {
|
||||
|
||||
dtf = dtv * force->ftm2v;
|
||||
|
||||
@ -434,6 +519,12 @@ int MinFire::iterate(int maxiter)
|
||||
v[i][0] = scale1*v[i][0] + scale2*f[i][0];
|
||||
v[i][1] = scale1*v[i][1] + scale2*f[i][1];
|
||||
v[i][2] = scale1*v[i][2] + scale2*f[i][2];
|
||||
if (ABCFLAG) {
|
||||
// make sure that the displacement is not larger than dmax
|
||||
if (fabs(v[i][0]*dtv)>dmax){v[i][0]=dmax/dtv*v[i][0]/fabs(v[i][0]);}
|
||||
if (fabs(v[i][1]*dtv)>dmax){v[i][1]=dmax/dtv*v[i][1]/fabs(v[i][1]);}
|
||||
if (fabs(v[i][2]*dtv)>dmax){v[i][2]=dmax/dtv*v[i][2]/fabs(v[i][2]);}
|
||||
}
|
||||
}
|
||||
x[i][0] += dtv * v[i][0];
|
||||
x[i][1] += dtv * v[i][1];
|
||||
@ -449,6 +540,12 @@ int MinFire::iterate(int maxiter)
|
||||
v[i][0] = scale1*v[i][0] + scale2*f[i][0];
|
||||
v[i][1] = scale1*v[i][1] + scale2*f[i][1];
|
||||
v[i][2] = scale1*v[i][2] + scale2*f[i][2];
|
||||
if (ABCFLAG) {
|
||||
// make sure that the displacement is not larger than dmax
|
||||
if (fabs(v[i][0]*dtv)>dmax){v[i][0]=dmax/dtv*v[i][0]/fabs(v[i][0]);}
|
||||
if (fabs(v[i][1]*dtv)>dmax){v[i][1]=dmax/dtv*v[i][1]/fabs(v[i][1]);}
|
||||
if (fabs(v[i][2]*dtv)>dmax){v[i][2]=dmax/dtv*v[i][2]/fabs(v[i][2]);}
|
||||
}
|
||||
}
|
||||
x[i][0] += dtv * v[i][0];
|
||||
x[i][1] += dtv * v[i][1];
|
||||
|
||||
@ -38,6 +38,7 @@ class MinFire : public Min {
|
||||
double alpha;
|
||||
bigint last_negative, ntimestep_start;
|
||||
int vdotf_negatif, flagv0;
|
||||
template <int INTEGRATOR, bool ABCFLAG> int run_iterate(int);
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
@ -1,281 +0,0 @@
|
||||
// clang-format off
|
||||
/* ----------------------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
https://www.lammps.org/, Sandia National Laboratories
|
||||
LAMMPS development team: developers@lammps.org
|
||||
|
||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
certain rights in this software. This software is distributed under
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "min_fire_old.h"
|
||||
|
||||
#include "atom.h"
|
||||
#include "error.h"
|
||||
#include "force.h"
|
||||
#include "output.h"
|
||||
#include "timer.h"
|
||||
#include "universe.h"
|
||||
#include "update.h"
|
||||
|
||||
#include <cmath>
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
|
||||
// EPS_ENERGY = minimum normalization for energy tolerance
|
||||
|
||||
#define EPS_ENERGY 1.0e-8
|
||||
|
||||
#define DELAYSTEP 5
|
||||
#define DT_GROW 1.1
|
||||
#define DT_SHRINK 0.5
|
||||
#define ALPHA0 0.1
|
||||
#define ALPHA_SHRINK 0.99
|
||||
#define TMAX 10.0
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
MinFireOld::MinFireOld(LAMMPS *lmp) : Min(lmp) {}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void MinFireOld::init()
|
||||
{
|
||||
Min::init();
|
||||
|
||||
dt = update->dt;
|
||||
dtmax = TMAX * dt;
|
||||
alpha = ALPHA0;
|
||||
last_negative = update->ntimestep;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void MinFireOld::setup_style()
|
||||
{
|
||||
double **v = atom->v;
|
||||
int nlocal = atom->nlocal;
|
||||
|
||||
for (int i = 0; i < nlocal; i++)
|
||||
v[i][0] = v[i][1] = v[i][2] = 0.0;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
set current vector lengths and pointers
|
||||
called after atoms have migrated
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void MinFireOld::reset_vectors()
|
||||
{
|
||||
// atomic dof
|
||||
|
||||
nvec = 3 * atom->nlocal;
|
||||
if (nvec) xvec = atom->x[0];
|
||||
if (nvec) fvec = atom->f[0];
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int MinFireOld::iterate(int maxiter)
|
||||
{
|
||||
bigint ntimestep;
|
||||
double vmax,vdotf,vdotfall,vdotv,vdotvall,fdotf,fdotfall;
|
||||
double scale1,scale2;
|
||||
double dtvone,dtv,dtf,dtfm;
|
||||
int flag,flagall;
|
||||
|
||||
alpha_final = 0.0;
|
||||
|
||||
for (int iter = 0; iter < maxiter; iter++) {
|
||||
|
||||
if (timer->check_timeout(niter))
|
||||
return TIMEOUT;
|
||||
|
||||
ntimestep = ++update->ntimestep;
|
||||
niter++;
|
||||
|
||||
// vdotfall = v dot f
|
||||
|
||||
double **v = atom->v;
|
||||
double **f = atom->f;
|
||||
int nlocal = atom->nlocal;
|
||||
|
||||
vdotf = 0.0;
|
||||
for (int i = 0; i < nlocal; i++)
|
||||
vdotf += v[i][0]*f[i][0] + v[i][1]*f[i][1] + v[i][2]*f[i][2];
|
||||
MPI_Allreduce(&vdotf,&vdotfall,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
|
||||
// sum vdotf over replicas, if necessary
|
||||
// this communicator would be invalid for multiprocess replicas
|
||||
|
||||
if (update->multireplica == 1) {
|
||||
vdotf = vdotfall;
|
||||
MPI_Allreduce(&vdotf,&vdotfall,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
|
||||
}
|
||||
|
||||
// if (v dot f) > 0:
|
||||
// v = (1-alpha) v + alpha |v| Fhat
|
||||
// |v| = length of v, Fhat = unit f
|
||||
// if more than DELAYSTEP since v dot f was negative:
|
||||
// increase timestep and decrease alpha
|
||||
|
||||
if (vdotfall > 0.0) {
|
||||
vdotv = 0.0;
|
||||
for (int i = 0; i < nlocal; i++)
|
||||
vdotv += v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
|
||||
MPI_Allreduce(&vdotv,&vdotvall,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
|
||||
// sum vdotv over replicas, if necessary
|
||||
// this communicator would be invalid for multiprocess replicas
|
||||
|
||||
if (update->multireplica == 1) {
|
||||
vdotv = vdotvall;
|
||||
MPI_Allreduce(&vdotv,&vdotvall,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
|
||||
}
|
||||
|
||||
fdotf = 0.0;
|
||||
for (int i = 0; i < nlocal; i++)
|
||||
fdotf += f[i][0]*f[i][0] + f[i][1]*f[i][1] + f[i][2]*f[i][2];
|
||||
MPI_Allreduce(&fdotf,&fdotfall,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
|
||||
// sum fdotf over replicas, if necessary
|
||||
// this communicator would be invalid for multiprocess replicas
|
||||
|
||||
if (update->multireplica == 1) {
|
||||
fdotf = fdotfall;
|
||||
MPI_Allreduce(&fdotf,&fdotfall,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
|
||||
}
|
||||
|
||||
scale1 = 1.0 - alpha;
|
||||
if (fdotfall == 0.0) scale2 = 0.0;
|
||||
else scale2 = alpha * sqrt(vdotvall/fdotfall);
|
||||
for (int i = 0; i < nlocal; i++) {
|
||||
v[i][0] = scale1*v[i][0] + scale2*f[i][0];
|
||||
v[i][1] = scale1*v[i][1] + scale2*f[i][1];
|
||||
v[i][2] = scale1*v[i][2] + scale2*f[i][2];
|
||||
}
|
||||
|
||||
if (ntimestep - last_negative > DELAYSTEP) {
|
||||
dt = MIN(dt*DT_GROW,dtmax);
|
||||
alpha *= ALPHA_SHRINK;
|
||||
}
|
||||
|
||||
// else (v dot f) <= 0:
|
||||
// decrease timestep, reset alpha, set v = 0
|
||||
|
||||
} else {
|
||||
last_negative = ntimestep;
|
||||
dt *= DT_SHRINK;
|
||||
alpha = ALPHA0;
|
||||
for (int i = 0; i < nlocal; i++)
|
||||
v[i][0] = v[i][1] = v[i][2] = 0.0;
|
||||
}
|
||||
|
||||
// limit timestep so no particle moves further than dmax
|
||||
|
||||
double *rmass = atom->rmass;
|
||||
double *mass = atom->mass;
|
||||
int *type = atom->type;
|
||||
|
||||
dtvone = dt;
|
||||
|
||||
for (int i = 0; i < nlocal; i++) {
|
||||
vmax = MAX(fabs(v[i][0]),fabs(v[i][1]));
|
||||
vmax = MAX(vmax,fabs(v[i][2]));
|
||||
if (dtvone*vmax > dmax) dtvone = dmax/vmax;
|
||||
}
|
||||
MPI_Allreduce(&dtvone,&dtv,1,MPI_DOUBLE,MPI_MIN,world);
|
||||
|
||||
// min dtv over replicas, if necessary
|
||||
// this communicator would be invalid for multiprocess replicas
|
||||
|
||||
if (update->multireplica == 1) {
|
||||
dtvone = dtv;
|
||||
MPI_Allreduce(&dtvone,&dtv,1,MPI_DOUBLE,MPI_MIN,universe->uworld);
|
||||
}
|
||||
|
||||
dtf = dtv * force->ftm2v;
|
||||
|
||||
// Euler integration step
|
||||
|
||||
double **x = atom->x;
|
||||
|
||||
if (rmass) {
|
||||
for (int i = 0; i < nlocal; i++) {
|
||||
dtfm = dtf / rmass[i];
|
||||
x[i][0] += dtv * v[i][0];
|
||||
x[i][1] += dtv * v[i][1];
|
||||
x[i][2] += dtv * v[i][2];
|
||||
v[i][0] += dtfm * f[i][0];
|
||||
v[i][1] += dtfm * f[i][1];
|
||||
v[i][2] += dtfm * f[i][2];
|
||||
}
|
||||
} else {
|
||||
for (int i = 0; i < nlocal; i++) {
|
||||
dtfm = dtf / mass[type[i]];
|
||||
x[i][0] += dtv * v[i][0];
|
||||
x[i][1] += dtv * v[i][1];
|
||||
x[i][2] += dtv * v[i][2];
|
||||
v[i][0] += dtfm * f[i][0];
|
||||
v[i][1] += dtfm * f[i][1];
|
||||
v[i][2] += dtfm * f[i][2];
|
||||
}
|
||||
}
|
||||
|
||||
eprevious = ecurrent;
|
||||
ecurrent = energy_force(0);
|
||||
neval++;
|
||||
|
||||
// energy tolerance criterion
|
||||
// only check after DELAYSTEP elapsed since velocties reset to 0
|
||||
// sync across replicas if running multi-replica minimization
|
||||
|
||||
if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) {
|
||||
if (update->multireplica == 0) {
|
||||
if (fabs(ecurrent-eprevious) <
|
||||
update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
|
||||
return ETOL;
|
||||
} else {
|
||||
if (fabs(ecurrent-eprevious) <
|
||||
update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
|
||||
flag = 0;
|
||||
else flag = 1;
|
||||
MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld);
|
||||
if (flagall == 0) return ETOL;
|
||||
}
|
||||
}
|
||||
|
||||
// force tolerance criterion
|
||||
// sync across replicas if running multi-replica minimization
|
||||
|
||||
fdotf = 0.0;
|
||||
if (update->ftol > 0.0) {
|
||||
if (normstyle == MAX) fdotf = fnorm_max(); // max force norm
|
||||
else if (normstyle == INF) fdotf = fnorm_inf(); // inf force norm
|
||||
else if (normstyle == TWO) fdotf = fnorm_sqr(); // Euclidean force 2-norm
|
||||
else error->all(FLERR,"Illegal min_modify command");
|
||||
if (update->multireplica == 0) {
|
||||
if (fdotf < update->ftol*update->ftol) return FTOL;
|
||||
} else {
|
||||
if (fdotf < update->ftol*update->ftol) flag = 0;
|
||||
else flag = 1;
|
||||
MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld);
|
||||
if (flagall == 0) return FTOL;
|
||||
}
|
||||
}
|
||||
|
||||
// output for thermo, dump, restart files
|
||||
|
||||
if (output->next == ntimestep) {
|
||||
timer->stamp();
|
||||
output->write(ntimestep);
|
||||
timer->stamp(Timer::OUTPUT);
|
||||
}
|
||||
}
|
||||
|
||||
return MAXITER;
|
||||
}
|
||||
@ -1,45 +0,0 @@
|
||||
/* -*- c++ -*- ----------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
https://www.lammps.org/, Sandia National Laboratories
|
||||
LAMMPS development team: developers@lammps.org
|
||||
|
||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
certain rights in this software. This software is distributed under
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef MINIMIZE_CLASS
|
||||
// clang-format off
|
||||
MinimizeStyle(fire/old,MinFireOld);
|
||||
// clang-format on
|
||||
#else
|
||||
|
||||
#ifndef LMP_MIN_FIRE_OLD_H
|
||||
#define LMP_MIN_FIRE_OLD_H
|
||||
|
||||
#include "min.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class MinFireOld : public Min {
|
||||
public:
|
||||
MinFireOld(class LAMMPS *);
|
||||
|
||||
void init() override;
|
||||
void setup_style() override;
|
||||
void reset_vectors() override;
|
||||
int iterate(int) override;
|
||||
|
||||
private:
|
||||
double dt, dtmax;
|
||||
double alpha;
|
||||
bigint last_negative;
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
#endif
|
||||
#endif
|
||||
@ -401,6 +401,9 @@ void Update::create_minimize(int narg, char **arg, int trysuffix)
|
||||
delete[] minimize_style;
|
||||
delete minimize;
|
||||
|
||||
// temporarily assign the style name without suffix (for error messages during creation)
|
||||
minimize_style = arg[0];
|
||||
|
||||
int sflag;
|
||||
new_minimize(arg[0], narg - 1, &arg[1], trysuffix, sflag);
|
||||
|
||||
|
||||
Reference in New Issue
Block a user