add born/gauss pair style (for modeling liquid mercury)
This commit is contained in:
Axel Kohlmeyer
@ -55,6 +55,7 @@ OPT.
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* :doc:`born/coul/msm (o) <pair_born>`
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* :doc:`born/coul/wolf (go) <pair_born>`
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* :doc:`born/coul/wolf/cs (g) <pair_cs>`
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* :doc:`born/gauss <pair_born_gauss>`
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* :doc:`bpm/spring <pair_bpm_spring>`
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* :doc:`brownian (o) <pair_brownian>`
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* :doc:`brownian/poly (o) <pair_brownian>`
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101
doc/src/pair_born_gauss.rst
Normal file
101
doc/src/pair_born_gauss.rst
Normal file
@ -0,0 +1,101 @@
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.. index:: pair_style born/gauss
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pair_style born/gauss command
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=============================
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Syntax
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""""""
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.. code-block:: LAMMPS
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pair_style born/gauss cutoff
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* born/gauss = name of the pair style
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* cutoff = global cutoff (distance units)
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Examples
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""""""""
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.. code-block:: LAMMPS
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pair_style born/gauss 10.0
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pair_coeff 1 1 1 1 8.2464e13 12.48 0.042644277 0.44 3.56
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Description
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"""""""""""
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Pair style *born/gauss* computes pairwise interactions from a combination of a Born-Mayer
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repulsive term and a Gaussian attractive term according to :ref:`(Bomont) <Bomont>`:
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.. math::
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E = A_0 \exp \left( -\alpha r \right) - A_1 \exp\left[ -\beta \left(r - r_0 \right)^2 \right]
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\qquad r < r_c
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:math:`r_c` is the cutoff.
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The following coefficients must be defined for each pair of atoms
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types via the :doc:`pair_coeff <pair_coeff>` command as in the examples
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above, or in the data file or restart files read by the
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:doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
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commands:
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* :math:`A_0` (energy units)
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* :math:`\alpha` (1/distance units)
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* :math:`A_1` (energy units)
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* :math:`\beta` (1/(distance units)^2)
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* :math:`r_0` (distance units)
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* cutoff (distance units)
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The last coefficient is optional. If not specified, the global cutoff is used.
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----------
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Mixing, shift, table, tail correction, restart, rRESPA info
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"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
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This pair style does not support mixing. Thus, coefficients for all I,J
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pairs must be specified explicitly.
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This pair style supports the :doc:`pair_modify <pair_modify>` shift
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option for the energy of the pair interaction.
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The :doc:`pair_modify <pair_modify>` table options are not relevant for
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this pair style.
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This pair style does not support the :doc:`pair_modify <pair_modify>`
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tail option for adding long-range tail corrections to energy and
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pressure.
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This pair style writes its information to :doc:`binary restart files
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<restart>`, so pair_style and pair_coeff commands do not need to be
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specified in an input script that reads a restart file.
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This pair style can only be used via the *pair* keyword of the
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:doc:`run_style respa <run_style>` command. It does not support the
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*inner*, *middle*, *outer* keywords.
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----------
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Restrictions
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""""""""""""
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This pair style is only enabled if LAMMPS was built with the EXTRA-PAIR
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package. See the :doc:`Build package <Build_package>` page for more
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info.
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Related commands
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""""""""""""""""
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:doc:`pair_coeff <pair_coeff>`, :doc:`pair_style born <pair_born>`
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Default
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"""""""
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none
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--------------
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.. _Bomont:
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**(Bomont)** Bomont, Bretonnet, J. Chem. Phys. 124, 054504 (2006)
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@ -132,6 +132,7 @@ accelerated styles exist.
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* :doc:`born/coul/msm <pair_born>` - Born with long-range MSM Coulomb
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* :doc:`born/coul/wolf <pair_born>` - Born with Wolf potential for Coulomb
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* :doc:`born/coul/wolf/cs <pair_cs>` - Born with Wolf potential for Coulomb and core/shell model
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* :doc:`born/gauss <pair_born_gauss>` - Born-Mayer / Gaussian potential
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* :doc:`bpm/spring <pair_bpm_spring>` - repulsive harmonic force with damping
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* :doc:`brownian <pair_brownian>` - Brownian potential for Fast Lubrication Dynamics
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* :doc:`brownian/poly <pair_brownian>` - Brownian potential for Fast Lubrication Dynamics with polydispersity
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@ -317,6 +317,7 @@ Bogaerts
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Bogusz
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Bohrs
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boltz
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Bomont
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BondAngle
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BondBond
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bondchk
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@ -355,6 +356,7 @@ br
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Branduardi
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Branicio
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brennan
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Bretonnet
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Briels
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Brien
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Brilliantov
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2
src/.gitignore
vendored
2
src/.gitignore
vendored
@ -1581,6 +1581,8 @@
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/pair_coul_long_cs.h
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/pair_coul_wolf_cs.cpp
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/pair_coul_wolf_cs.h
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/pair_born_gauss.cpp
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/pair_born_gauss.h
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/pair_extep.cpp
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/pair_extep.h
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/pair_lj_cut_thole_long.cpp
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368
src/EXTRA-PAIR/pair_born_gauss.cpp
Normal file
368
src/EXTRA-PAIR/pair_born_gauss.cpp
Normal file
@ -0,0 +1,368 @@
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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// Contributing author: Axel Kohlmeyer, Temple University, akohlmey@gmail.com
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#include "pair_born_gauss.h"
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#include "atom.h"
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#include "comm.h"
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#include "error.h"
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#include "fix.h"
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#include "force.h"
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#include "memory.h"
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#include "modify.h"
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#include "neigh_list.h"
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#include <cmath>
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#include <cstring>
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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PairBornGauss::PairBornGauss(LAMMPS *lmp) : Pair(lmp)
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{
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single_enable = 1;
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respa_enable = 0;
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writedata = 1;
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}
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/* ---------------------------------------------------------------------- */
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PairBornGauss::~PairBornGauss()
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{
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if (allocated) {
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memory->destroy(setflag);
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memory->destroy(cutsq);
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memory->destroy(cut);
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memory->destroy(biga0);
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memory->destroy(alpha);
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memory->destroy(biga1);
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memory->destroy(beta);
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memory->destroy(r0);
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memory->destroy(offset);
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}
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}
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/* ---------------------------------------------------------------------- */
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void PairBornGauss::compute(int eflag, int vflag)
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{
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int i, j, ii, jj, inum, jnum, itype, jtype;
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double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair;
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double rsq, r, dr, aexp, bexp, factor_lj;
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int *ilist, *jlist, *numneigh, **firstneigh;
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evdwl = 0.0;
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ev_init(eflag, vflag);
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double **x = atom->x;
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double **f = atom->f;
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int *type = atom->type;
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int nlocal = atom->nlocal;
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double *special_lj = force->special_lj;
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int newton_pair = force->newton_pair;
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inum = list->inum;
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ilist = list->ilist;
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numneigh = list->numneigh;
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firstneigh = list->firstneigh;
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// loop over neighbors of my atoms
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for (ii = 0; ii < inum; ii++) {
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i = ilist[ii];
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xtmp = x[i][0];
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ytmp = x[i][1];
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ztmp = x[i][2];
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itype = type[i];
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jlist = firstneigh[i];
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jnum = numneigh[i];
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for (jj = 0; jj < jnum; jj++) {
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j = jlist[jj];
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factor_lj = special_lj[sbmask(j)];
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j &= NEIGHMASK;
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delx = xtmp - x[j][0];
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dely = ytmp - x[j][1];
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delz = ztmp - x[j][2];
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rsq = delx * delx + dely * dely + delz * delz;
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jtype = type[j];
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if (rsq < cutsq[itype][jtype]) {
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r = sqrt(rsq);
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dr = r - r0[itype][jtype];
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aexp = biga0[itype][jtype] * exp(-alpha[itype][jtype] * r);
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bexp = biga1[itype][jtype] * exp(-beta[itype][jtype] * dr * dr);
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fpair = alpha[itype][jtype] * aexp;
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fpair -= 2.0 * beta[itype][jtype] * dr * bexp;
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fpair *= factor_lj / r;
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f[i][0] += delx * fpair;
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f[i][1] += dely * fpair;
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f[i][2] += delz * fpair;
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if (newton_pair || j < nlocal) {
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f[j][0] -= delx * fpair;
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f[j][1] -= dely * fpair;
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f[j][2] -= delz * fpair;
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}
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if (eflag) evdwl = factor_lj * (aexp - bexp - offset[itype][jtype]);
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if (evflag) ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz);
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}
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}
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}
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if (vflag_fdotr) virial_fdotr_compute();
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}
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/* ----------------------------------------------------------------------
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allocate all arrays
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------------------------------------------------------------------------- */
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void PairBornGauss::allocate()
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{
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allocated = 1;
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int np1 = atom->ntypes + 1;
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memory->create(setflag, np1, np1, "pair:setflag");
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for (int i = 1; i < np1; i++)
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for (int j = i; j < np1; j++) setflag[i][j] = 0;
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memory->create(cutsq, np1, np1, "pair:cutsq");
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memory->create(cut, np1, np1, "pair:cut");
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memory->create(biga0, np1, np1, "pair:biga0");
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memory->create(alpha, np1, np1, "pair:alpha");
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memory->create(biga1, np1, np1, "pair:biga1");
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memory->create(beta, np1, np1, "pair:beta");
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memory->create(r0, np1, np1, "pair:r0");
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memory->create(offset, np1, np1, "pair:offset");
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}
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/* ----------------------------------------------------------------------
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global settings
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------------------------------------------------------------------------- */
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void PairBornGauss::settings(int narg, char **arg)
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{
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if (narg != 1) error->all(FLERR, "Pair style bond/gauss must have exactly one argument");
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cut_global = utils::numeric(FLERR, arg[0], false, lmp);
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// reset per-type pair cutoffs that have been explicitly set previously
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if (allocated) {
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for (int i = 1; i <= atom->ntypes; i++)
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for (int j = i; j <= atom->ntypes; j++)
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if (setflag[i][j]) cut[i][j] = cut_global;
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}
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}
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/* ----------------------------------------------------------------------
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set coeffs for one or more type pairs
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------------------------------------------------------------------------- */
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void PairBornGauss::coeff(int narg, char **arg)
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{
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if (narg < 7 || narg > 8) error->all(FLERR, "Incorrect args for pair coefficients");
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if (!allocated) allocate();
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int ilo, ihi, jlo, jhi;
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utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error);
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utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error);
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double biga0_one = utils::numeric(FLERR, arg[2], false, lmp);
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double alpha_one = utils::numeric(FLERR, arg[3], false, lmp);
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double biga1_one = utils::numeric(FLERR, arg[4], false, lmp);
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double beta_one = utils::numeric(FLERR, arg[5], false, lmp);
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double r0_one = utils::numeric(FLERR, arg[6], false, lmp);
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double cut_one = cut_global;
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if (narg == 10) cut_one = utils::numeric(FLERR, arg[7], false, lmp);
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int count = 0;
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for (int i = ilo; i <= ihi; i++) {
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for (int j = MAX(jlo, i); j <= jhi; j++) {
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biga0[i][j] = biga0_one;
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alpha[i][j] = alpha_one;
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biga1[i][j] = biga1_one;
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beta[i][j] = beta_one;
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r0[i][j] = r0_one;
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cut[i][j] = cut_one;
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setflag[i][j] = 1;
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count++;
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}
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}
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if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients");
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}
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/* ----------------------------------------------------------------------
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init for one type pair i,j and corresponding j,i
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------------------------------------------------------------------------- */
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double PairBornGauss::init_one(int i, int j)
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{
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if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set");
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if (offset_flag) {
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double dr = cut[i][j] - r0[i][j];
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offset[i][j] =
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biga0[i][j] * exp(-alpha[i][j] * cut[i][j]) - biga1[i][j] * exp(-beta[i][j] * dr * dr);
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} else
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offset[i][j] = 0.0;
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biga0[j][i] = biga0[i][j];
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alpha[j][i] = alpha[i][j];
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biga1[j][i] = biga1[i][j];
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beta[j][i] = beta[i][j];
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r0[j][i] = r0[i][j];
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offset[j][i] = offset[i][j];
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return cut[i][j];
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}
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/* ----------------------------------------------------------------------
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proc 0 writes to restart file
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------------------------------------------------------------------------- */
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void PairBornGauss::write_restart(FILE *fp)
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{
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write_restart_settings(fp);
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int i, j;
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for (i = 1; i <= atom->ntypes; i++) {
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for (j = i; j <= atom->ntypes; j++) {
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fwrite(&setflag[i][j], sizeof(int), 1, fp);
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if (setflag[i][j]) {
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fwrite(&biga0[i][j], sizeof(double), 1, fp);
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fwrite(&alpha[i][j], sizeof(double), 1, fp);
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fwrite(&biga1[i][j], sizeof(double), 1, fp);
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fwrite(&beta[i][j], sizeof(double), 1, fp);
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fwrite(&r0[i][j], sizeof(double), 1, fp);
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fwrite(&cut[i][j], sizeof(double), 1, fp);
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}
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}
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}
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}
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/* ----------------------------------------------------------------------
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proc 0 reads from restart file, bcasts
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------------------------------------------------------------------------- */
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void PairBornGauss::read_restart(FILE *fp)
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{
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read_restart_settings(fp);
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allocate();
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int i, j;
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int me = comm->me;
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for (i = 1; i <= atom->ntypes; i++) {
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for (j = i; j <= atom->ntypes; j++) {
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if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error);
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MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world);
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if (setflag[i][j]) {
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if (me == 0) {
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utils::sfread(FLERR, &biga0[i][j], sizeof(double), 1, fp, nullptr, error);
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utils::sfread(FLERR, &alpha[i][j], sizeof(double), 1, fp, nullptr, error);
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utils::sfread(FLERR, &biga1[i][j], sizeof(double), 1, fp, nullptr, error);
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utils::sfread(FLERR, &beta[i][j], sizeof(double), 1, fp, nullptr, error);
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utils::sfread(FLERR, &r0[i][j], sizeof(double), 1, fp, nullptr, error);
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utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error);
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}
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MPI_Bcast(&biga0[i][j], 1, MPI_DOUBLE, 0, world);
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MPI_Bcast(&alpha[i][j], 1, MPI_DOUBLE, 0, world);
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MPI_Bcast(&biga1[i][j], 1, MPI_DOUBLE, 0, world);
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MPI_Bcast(&beta[i][j], 1, MPI_DOUBLE, 0, world);
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MPI_Bcast(&r0[i][j], 1, MPI_DOUBLE, 0, world);
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MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world);
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}
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}
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}
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}
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/* ----------------------------------------------------------------------
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proc 0 writes to restart file
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------------------------------------------------------------------------- */
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void PairBornGauss::write_restart_settings(FILE *fp)
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{
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fwrite(&cut_global, sizeof(double), 1, fp);
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fwrite(&offset_flag, sizeof(int), 1, fp);
|
||||
fwrite(&mix_flag, sizeof(int), 1, fp);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
proc 0 reads from restart file, bcasts
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairBornGauss::read_restart_settings(FILE *fp)
|
||||
{
|
||||
if (comm->me == 0) {
|
||||
utils::sfread(FLERR, &cut_global, sizeof(double), 1, fp, nullptr, error);
|
||||
utils::sfread(FLERR, &offset_flag, sizeof(int), 1, fp, nullptr, error);
|
||||
utils::sfread(FLERR, &mix_flag, sizeof(int), 1, fp, nullptr, error);
|
||||
}
|
||||
MPI_Bcast(&cut_global, 1, MPI_DOUBLE, 0, world);
|
||||
MPI_Bcast(&offset_flag, 1, MPI_INT, 0, world);
|
||||
MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
proc 0 writes to data file
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairBornGauss::write_data(FILE *fp)
|
||||
{
|
||||
for (int i = 1; i <= atom->ntypes; i++)
|
||||
fprintf(fp, "%d %g %g %g %g %g\n", i, biga0[i][i], alpha[i][i], biga1[i][i], beta[i][i],
|
||||
r0[i][i]);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
proc 0 writes all pairs to data file
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairBornGauss::write_data_all(FILE *fp)
|
||||
{
|
||||
for (int i = 1; i <= atom->ntypes; i++)
|
||||
for (int j = i; j <= atom->ntypes; j++)
|
||||
fprintf(fp, "%d %d %g %g %g %g %g %g\n", i, j, biga0[i][j], alpha[i][j], biga1[i][j],
|
||||
beta[i][j], r0[i][j], cut[i][j]);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double PairBornGauss::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
|
||||
double /*factor_coul*/, double factor_lj, double &fforce)
|
||||
{
|
||||
double r, dr, aexp, bexp;
|
||||
|
||||
r = sqrt(rsq);
|
||||
dr = r - r0[itype][jtype];
|
||||
aexp = biga0[itype][jtype] * exp(-alpha[itype][jtype] * r);
|
||||
bexp = biga1[itype][jtype] * exp(-beta[itype][jtype] * dr * dr);
|
||||
|
||||
fforce = factor_lj * (alpha[itype][jtype] * aexp - 2.0 * dr * beta[itype][jtype] * bexp) / r;
|
||||
return factor_lj * (aexp - bexp - offset[itype][jtype]);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void *PairBornGauss::extract(const char *str, int &dim)
|
||||
{
|
||||
dim = 2;
|
||||
if (strcmp(str, "biga1") == 0) return (void *) biga1;
|
||||
return nullptr;
|
||||
}
|
||||
56
src/EXTRA-PAIR/pair_born_gauss.h
Normal file
56
src/EXTRA-PAIR/pair_born_gauss.h
Normal file
@ -0,0 +1,56 @@
|
||||
/* -*- 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 PAIR_CLASS
|
||||
// clang-format off
|
||||
PairStyle(born/gauss,PairBornGauss);
|
||||
// clang-format on
|
||||
#else
|
||||
#ifndef LMP_PAIR_BORN_GAUSS_H
|
||||
#define LMP_PAIR_BORN_GAUSS_H
|
||||
|
||||
#include "pair.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class PairBornGauss : public Pair {
|
||||
public:
|
||||
PairBornGauss(class LAMMPS *);
|
||||
~PairBornGauss() override;
|
||||
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double init_one(int, int) override;
|
||||
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
protected:
|
||||
double cut_global, temperature;
|
||||
double **cut;
|
||||
double **biga0, **alpha, **biga1, **beta, **r0;
|
||||
double **offset;
|
||||
|
||||
virtual void allocate();
|
||||
};
|
||||
} // namespace LAMMPS_NS
|
||||
#endif
|
||||
#endif
|
||||
91
unittest/force-styles/tests/atomic-pair-born_gauss.yaml
Normal file
91
unittest/force-styles/tests/atomic-pair-born_gauss.yaml
Normal file
@ -0,0 +1,91 @@
|
||||
---
|
||||
lammps_version: 8 Feb 2023
|
||||
date_generated: Mon Feb 27 01:38:23 2023
|
||||
epsilon: 5e-13
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
pair born/gauss
|
||||
pre_commands: ! ""
|
||||
post_commands: ! ""
|
||||
input_file: in.metal
|
||||
pair_style: born/gauss 8.0
|
||||
pair_coeff: ! |
|
||||
* * 8.2464e13 12.48 0.042644277 0.44 3.56
|
||||
extract: ! |
|
||||
biga1 2
|
||||
natoms: 32
|
||||
init_vdwl: 2834.5490463003366
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
2.9581312144076113e+04 2.9693917928342627e+04 2.1230205503621619e+04 6.8694513983136321e+03 3.2583917063807257e+02 -2.7715902566060877e+03
|
||||
init_forces: ! |2
|
||||
1 -4.3164606296324172e+02 6.5480781953623023e+02 1.4905515235541330e+02
|
||||
2 -4.1422810824136491e+01 -3.3605409540968361e+02 2.0560130777829761e+02
|
||||
3 -5.2408942486977878e+02 2.3461440283635229e+03 -7.0302063313394422e+02
|
||||
4 4.7613931652205395e+01 -6.9959566343455805e+01 -1.3243967500317169e+02
|
||||
5 1.5390586094640901e+03 1.8515055083359414e+03 -2.3071835914740268e+02
|
||||
6 3.1948432675661815e+02 1.0044218769531641e+01 -2.3083718481985952e+02
|
||||
7 -8.0947670708093358e+02 9.2698607149997747e+02 -1.1192448717700886e+02
|
||||
8 -4.8498460073698521e+02 -2.7611642103550236e+02 5.6285222238573999e+02
|
||||
9 1.4219474461174036e+02 -1.9332494260025064e+02 -1.4311910301006813e+02
|
||||
10 -9.5110178572119446e+02 -2.5244667799128565e+03 -9.2384322993325168e+02
|
||||
11 -1.3801533642684780e+02 -1.9764089780567573e+02 2.0513971297769402e+02
|
||||
12 6.8585323990316090e+02 -9.4293304382611620e+02 -5.8672178146649401e+01
|
||||
13 -2.0524375107187669e+02 2.3160908078470268e+01 -2.5649019129806373e+02
|
||||
14 4.0826025040887771e+02 -1.7067613023366710e+02 6.8879456973427693e+02
|
||||
15 -1.3405608287723544e+02 1.4987513129238278e+02 -1.0040151628792879e+02
|
||||
16 8.0441089852549169e+02 -6.9182528803484161e+02 3.3426282720490309e+02
|
||||
17 4.2370905163194232e+02 1.0877150412710450e+03 -2.5832746848963035e+02
|
||||
18 -2.1893433874541652e+03 -1.0573908098667598e+03 -7.5318109486196124e+02
|
||||
19 -2.3934847154991535e+03 -1.7765120452703998e+03 2.5438249979382127e+02
|
||||
20 9.0252425928953457e+01 7.2551244436014443e+01 -2.0002247440002751e+02
|
||||
21 1.6939176743874168e+03 8.8256894163344305e+02 -1.2068201711166930e+01
|
||||
22 6.7580360421816437e+01 -2.8333441627681884e+02 -1.1244935625525707e+02
|
||||
23 1.2603162187797973e+03 1.9433859762197385e+03 -5.8878626051640629e+02
|
||||
24 2.3967684626514820e+03 1.7018416659731513e+03 9.3430694818993686e+02
|
||||
25 3.8880290352912141e+02 -1.6932433329162905e+02 -3.6096037189257169e+02
|
||||
26 -9.1951162087875207e+02 -2.2838953952198067e+03 1.6596576867736371e+03
|
||||
27 5.6523082642437305e+02 -3.2240073537292136e+02 -5.1443614585149170e+01
|
||||
28 -1.8921223391070350e+02 5.3375926289440679e+02 6.4361140879465256e+02
|
||||
29 1.2944567881886094e+03 1.4882289220971879e+03 -4.4958876718694356e+01
|
||||
30 -1.4565033287756211e+02 -2.0914750202664516e+02 -8.4800143602660160e+02
|
||||
31 -2.4306924735338455e+01 -9.6122639884001751e+02 6.0724259995178943e+02
|
||||
32 -2.5463649353377896e+03 -1.2063459390339947e+03 -1.2324122252534723e+02
|
||||
run_vdwl: 2063.9145436334206
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
2.1683461709369843e+04 2.1433392131426102e+04 1.6921039408772242e+04 2.8809792750729903e+03 -3.7014818902634914e+01 -1.6830446625344953e+03
|
||||
run_forces: ! |2
|
||||
1 -2.2371560164261300e+02 5.2225827313903517e+02 2.2242862155698660e+02
|
||||
2 -3.8834863146023636e+01 -3.3124235197127319e+02 1.9505378474560490e+02
|
||||
3 -2.7963645045955366e+02 1.2639921226062220e+03 -3.4160788989659557e+02
|
||||
4 2.1218435919055533e+01 -4.8621168970274091e+01 -1.4047272439528939e+02
|
||||
5 7.3610716277636448e+02 1.1031000922840046e+03 -4.8678905100200943e+01
|
||||
6 2.6145619599412476e+02 5.5843078763940362e+01 -1.3576963446336896e+02
|
||||
7 -5.4789229795240817e+02 6.7706426767571020e+02 -9.4626040047266088e+01
|
||||
8 -4.2542823448233924e+02 -2.4236280774702485e+02 4.7264950914430557e+02
|
||||
9 1.3777419210521066e+02 -2.1060772399381824e+02 -1.4635276103663179e+02
|
||||
10 -2.7139290924876423e+02 -1.4660608897941709e+03 -6.6020553864000885e+02
|
||||
11 -1.2529265218363855e+02 -2.2122734318109283e+02 2.1821350620086363e+02
|
||||
12 4.5417089278282822e+02 -6.4762017603015852e+02 -4.3511560797099797e+01
|
||||
13 -1.9506586445546449e+02 5.7825467160198656e+00 -2.2805973526026597e+02
|
||||
14 3.4837081200134759e+02 -1.8855436582000817e+01 4.4497777942049584e+02
|
||||
15 -1.3095174591947139e+02 1.3192988636921342e+02 -1.0474467343319671e+02
|
||||
16 5.3268009300252629e+02 -5.0992348699920791e+02 2.5031120994103000e+02
|
||||
17 3.4018968108248947e+02 9.0588197077486291e+02 -2.4097205303037185e+02
|
||||
18 -1.2468707242958280e+03 -5.4756089859044755e+02 -4.3821051760982527e+02
|
||||
19 -1.2447320752658277e+03 -7.9265718089898007e+02 1.6894409346227781e+02
|
||||
20 9.9146245114335585e+01 8.0731111635666451e+01 -2.0389104382806079e+02
|
||||
21 1.0796276908312552e+03 4.6240435465823140e+02 3.9861078987372188e+01
|
||||
22 9.2476278828700572e+01 -2.7105068538663710e+02 -1.3921800831226994e+02
|
||||
23 4.6469277779653913e+02 9.9440969600901997e+02 -6.2742644329860480e+02
|
||||
24 1.0956544544434910e+03 7.8011473034132621e+02 5.8580171525680328e+02
|
||||
25 3.4565440589266547e+02 -1.0212115311999258e+02 -2.8626214033933434e+02
|
||||
26 -5.1327787115540798e+02 -1.1609068937686736e+03 9.3043758010490785e+02
|
||||
27 4.6658479821279968e+02 -2.6159239911979989e+02 -6.8416414063607121e+01
|
||||
28 -1.6412612588384360e+02 4.4983066049970012e+02 5.5238904835309359e+02
|
||||
29 6.7329002379998735e+02 8.5652561891409334e+02 -1.6714867169785734e+01
|
||||
30 -1.7036415952980252e+02 -1.8718507424406371e+02 -5.9635893781978120e+02
|
||||
31 -6.5723608470952982e+01 -7.5703448517084928e+02 5.1377885941030968e+02
|
||||
32 -1.5057889564917850e+03 -5.1323825481858034e+02 -3.3346898042487247e+01
|
||||
...
|
||||
Reference in New Issue
Block a user