Merge pull request #2295 from akohlmey/add-fix-momentum-chunk
Add fix momentum/chunk
This commit is contained in:
Axel Kohlmeyer
@ -98,6 +98,7 @@ OPT.
|
|||||||
* :doc:`manifoldforce <fix_manifoldforce>`
|
* :doc:`manifoldforce <fix_manifoldforce>`
|
||||||
* :doc:`meso/move <fix_meso_move>`
|
* :doc:`meso/move <fix_meso_move>`
|
||||||
* :doc:`momentum (k) <fix_momentum>`
|
* :doc:`momentum (k) <fix_momentum>`
|
||||||
|
* :doc:`momentum/chunk <fix_momentum>`
|
||||||
* :doc:`move <fix_move>`
|
* :doc:`move <fix_move>`
|
||||||
* :doc:`mscg <fix_mscg>`
|
* :doc:`mscg <fix_mscg>`
|
||||||
* :doc:`msst <fix_msst>`
|
* :doc:`msst <fix_msst>`
|
||||||
|
|||||||
@ -98,6 +98,7 @@ accelerated styles exist.
|
|||||||
* :doc:`oxdna2/fene <bond_oxdna>` - same as oxdna but used with different pair styles
|
* :doc:`oxdna2/fene <bond_oxdna>` - same as oxdna but used with different pair styles
|
||||||
* :doc:`oxrna2/fene <bond_oxdna>` - modified FENE bond suitable for RNA modeling
|
* :doc:`oxrna2/fene <bond_oxdna>` - modified FENE bond suitable for RNA modeling
|
||||||
* :doc:`quartic <bond_quartic>` - breakable quartic bond
|
* :doc:`quartic <bond_quartic>` - breakable quartic bond
|
||||||
|
* :doc:`special <bond_special>` - enable special bond exclusions for 1-5 pairs and beyond
|
||||||
* :doc:`table <bond_table>` - tabulated by bond length
|
* :doc:`table <bond_table>` - tabulated by bond length
|
||||||
|
|
||||||
----------
|
----------
|
||||||
|
|||||||
@ -241,6 +241,7 @@ accelerated styles exist.
|
|||||||
* :doc:`manifoldforce <fix_manifoldforce>` - restrain atoms to a manifold during minimization
|
* :doc:`manifoldforce <fix_manifoldforce>` - restrain atoms to a manifold during minimization
|
||||||
* :doc:`meso/move <fix_meso_move>` - move mesoscopic SPH/SDPD particles in a prescribed fashion
|
* :doc:`meso/move <fix_meso_move>` - move mesoscopic SPH/SDPD particles in a prescribed fashion
|
||||||
* :doc:`momentum <fix_momentum>` - zero the linear and/or angular momentum of a group of atoms
|
* :doc:`momentum <fix_momentum>` - zero the linear and/or angular momentum of a group of atoms
|
||||||
|
* :doc:`momentum/chunk <fix_momentum>` - zero the linear and/or angular momentum of a chunk of atoms
|
||||||
* :doc:`move <fix_move>` - move atoms in a prescribed fashion
|
* :doc:`move <fix_move>` - move atoms in a prescribed fashion
|
||||||
* :doc:`mscg <fix_mscg>` - apply MSCG method for force-matching to generate coarse grain models
|
* :doc:`mscg <fix_mscg>` - apply MSCG method for force-matching to generate coarse grain models
|
||||||
* :doc:`msst <fix_msst>` - multi-scale shock technique (MSST) integration
|
* :doc:`msst <fix_msst>` - multi-scale shock technique (MSST) integration
|
||||||
|
|||||||
@ -6,6 +6,9 @@ fix momentum command
|
|||||||
fix momentum/kk command
|
fix momentum/kk command
|
||||||
=======================
|
=======================
|
||||||
|
|
||||||
|
fix momentum/chunk command
|
||||||
|
==========================
|
||||||
|
|
||||||
Syntax
|
Syntax
|
||||||
""""""
|
""""""
|
||||||
|
|
||||||
@ -16,6 +19,16 @@ Syntax
|
|||||||
* ID, group-ID are documented in :doc:`fix <fix>` command
|
* ID, group-ID are documented in :doc:`fix <fix>` command
|
||||||
* momentum = style name of this fix command
|
* momentum = style name of this fix command
|
||||||
* N = adjust the momentum every this many timesteps
|
* N = adjust the momentum every this many timesteps
|
||||||
|
one or more keyword/value pairs may be appended
|
||||||
|
* keyword = *linear* or *angular* or *rescale*
|
||||||
|
|
||||||
|
fix ID group-ID momentum/chunk N chunkID keyword values ...
|
||||||
|
|
||||||
|
* ID, group-ID are documented in :doc:`fix <fix>` command
|
||||||
|
* momentum/chunk = style name of this fix command
|
||||||
|
* N = adjust the momentum per chunk every this many timesteps
|
||||||
|
* chunkID = ID of :doc:`compute chunk/atom <compute_chunk_atom>` command
|
||||||
|
|
||||||
one or more keyword/value pairs may be appended
|
one or more keyword/value pairs may be appended
|
||||||
* keyword = *linear* or *angular* or *rescale*
|
* keyword = *linear* or *angular* or *rescale*
|
||||||
|
|
||||||
@ -24,9 +37,6 @@ Syntax
|
|||||||
*linear* values = xflag yflag zflag
|
*linear* values = xflag yflag zflag
|
||||||
xflag,yflag,zflag = 0/1 to exclude/include each dimension
|
xflag,yflag,zflag = 0/1 to exclude/include each dimension
|
||||||
*angular* values = none
|
*angular* values = none
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
*rescale* values = none
|
*rescale* values = none
|
||||||
|
|
||||||
Examples
|
Examples
|
||||||
@ -37,19 +47,22 @@ Examples
|
|||||||
fix 1 all momentum 1 linear 1 1 0
|
fix 1 all momentum 1 linear 1 1 0
|
||||||
fix 1 all momentum 1 linear 1 1 1 rescale
|
fix 1 all momentum 1 linear 1 1 1 rescale
|
||||||
fix 1 all momentum 100 linear 1 1 1 angular
|
fix 1 all momentum 100 linear 1 1 1 angular
|
||||||
|
fix 1 all momentum/chunk 100 molchunk linear 1 1 1 angular
|
||||||
|
|
||||||
Description
|
Description
|
||||||
"""""""""""
|
"""""""""""
|
||||||
|
|
||||||
Zero the linear and/or angular momentum of the group of atoms every N
|
Fix momentum zeroes the linear and/or angular momentum of the group of
|
||||||
timesteps by adjusting the velocities of the atoms. One (or both) of
|
atoms every N timesteps by adjusting the velocities of the atoms.
|
||||||
the *linear* or *angular* keywords must be specified.
|
Fix momentum/chunk works equivalently, but operates on a per-chunk basis.
|
||||||
|
|
||||||
|
One (or both) of the *linear* or *angular* keywords **must** be specified.
|
||||||
|
|
||||||
If the *linear* keyword is used, the linear momentum is zeroed by
|
If the *linear* keyword is used, the linear momentum is zeroed by
|
||||||
subtracting the center-of-mass velocity of the group from each atom.
|
subtracting the center-of-mass velocity of the group or chunk from each
|
||||||
This does not change the relative velocity of any pair of atoms. One
|
atom. This does not change the relative velocity of any pair of atoms.
|
||||||
or more dimensions can be excluded from this operation by setting the
|
One or more dimensions can be excluded from this operation by setting
|
||||||
corresponding flag to 0.
|
the corresponding flag to 0.
|
||||||
|
|
||||||
If the *angular* keyword is used, the angular momentum is zeroed by
|
If the *angular* keyword is used, the angular momentum is zeroed by
|
||||||
subtracting a rotational component from each atom.
|
subtracting a rotational component from each atom.
|
||||||
@ -60,7 +73,7 @@ to random perturbations (e.g. :doc:`fix langevin <fix_langevin>`
|
|||||||
thermostatting).
|
thermostatting).
|
||||||
|
|
||||||
The *rescale* keyword enables conserving the kinetic energy of the group
|
The *rescale* keyword enables conserving the kinetic energy of the group
|
||||||
of atoms by rescaling the velocities after the momentum was removed.
|
or chunk of atoms by rescaling the velocities after the momentum was removed.
|
||||||
|
|
||||||
Note that the :doc:`velocity <velocity>` command can be used to create
|
Note that the :doc:`velocity <velocity>` command can be used to create
|
||||||
initial velocities with zero aggregate linear and/or angular momentum.
|
initial velocities with zero aggregate linear and/or angular momentum.
|
||||||
@ -71,15 +84,21 @@ initial velocities with zero aggregate linear and/or angular momentum.
|
|||||||
|
|
||||||
**Restart, fix_modify, output, run start/stop, minimize info:**
|
**Restart, fix_modify, output, run start/stop, minimize info:**
|
||||||
|
|
||||||
No information about this fix is written to :doc:`binary restart files <restart>`. None of the :doc:`fix_modify <fix_modify>` options
|
No information about this fix is written to :doc:`binary restart files
|
||||||
are relevant to this fix. No global or per-atom quantities are stored
|
<restart>`. None of the :doc:`fix_modify <fix_modify>` options are
|
||||||
by this fix for access by various :doc:`output commands <Howto_output>`.
|
relevant to this fix. No global or per-atom quantities are stored by
|
||||||
|
this fix for access by various :doc:`output commands <Howto_output>`.
|
||||||
No parameter of this fix can be used with the *start/stop* keywords of
|
No parameter of this fix can be used with the *start/stop* keywords of
|
||||||
the :doc:`run <run>` command. This fix is not invoked during :doc:`energy minimization <minimize>`.
|
the :doc:`run <run>` command. This fix is not invoked during
|
||||||
|
:doc:`energy minimization <minimize>`.
|
||||||
|
|
||||||
Restrictions
|
Restrictions
|
||||||
""""""""""""
|
""""""""""""
|
||||||
none
|
|
||||||
|
Fix momentum/chunk is part of the USER-MISC package. It is only enabled
|
||||||
|
if LAMMPS was built with that package. See the :doc:`Build package
|
||||||
|
<Build_package>` doc page for more info.
|
||||||
|
|
||||||
|
|
||||||
Related commands
|
Related commands
|
||||||
""""""""""""""""
|
""""""""""""""""
|
||||||
|
|||||||
@ -59,6 +59,7 @@ fix gle, Michele Ceriotti (EPFL Lausanne), michele.ceriotti at gmail.com, 24 Nov
|
|||||||
fix grem, David Stelter, dstelter@bu.edu, 22 Nov 16
|
fix grem, David Stelter, dstelter@bu.edu, 22 Nov 16
|
||||||
fix imd, Axel Kohlmeyer, akohlmey at gmail.com, 9 Nov 2009
|
fix imd, Axel Kohlmeyer, akohlmey at gmail.com, 9 Nov 2009
|
||||||
fix ipi, Michele Ceriotti (EPFL Lausanne), michele.ceriotti at gmail.com, 24 Nov 2014
|
fix ipi, Michele Ceriotti (EPFL Lausanne), michele.ceriotti at gmail.com, 24 Nov 2014
|
||||||
|
fix momentum/chunk, Jiang Xiao (Hong Kong Polytechnic University), polyu-xiao.jiang at connect.polyu.hk, 19 Aug 2020
|
||||||
fix npt/cauchy, R. E. Miller (Carleton University), F. Pavia and S. Pattamatta, 12 Jan 2020
|
fix npt/cauchy, R. E. Miller (Carleton University), F. Pavia and S. Pattamatta, 12 Jan 2020
|
||||||
fix nvk, Efrem Braun (UC Berkeley), efrem.braun at gmail.com, https://github.com/lammps/lammps/pull/310
|
fix nvk, Efrem Braun (UC Berkeley), efrem.braun at gmail.com, https://github.com/lammps/lammps/pull/310
|
||||||
fix orient/eco Adrian A. Schratt and Volker Mohles (Ruhr-Uni Bochum), volker.mohles at rub.de, 6 Jun 2020
|
fix orient/eco Adrian A. Schratt and Volker Mohles (Ruhr-Uni Bochum), volker.mohles at rub.de, 6 Jun 2020
|
||||||
|
|||||||
293
src/USER-MISC/fix_momentum_chunk.cpp
Normal file
293
src/USER-MISC/fix_momentum_chunk.cpp
Normal file
@ -0,0 +1,293 @@
|
|||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
|
http://lammps.sandia.gov, Sandia National Laboratories
|
||||||
|
Steve Plimpton, sjplimp@sandia.gov
|
||||||
|
|
||||||
|
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 "fix_momentum_chunk.h"
|
||||||
|
#include <mpi.h>
|
||||||
|
#include <cmath>
|
||||||
|
#include <cstring>
|
||||||
|
#include "atom.h"
|
||||||
|
#include "compute.h"
|
||||||
|
#include "compute_chunk_atom.h"
|
||||||
|
#include "compute_com_chunk.h"
|
||||||
|
#include "domain.h"
|
||||||
|
#include "group.h"
|
||||||
|
#include "error.h"
|
||||||
|
#include "force.h"
|
||||||
|
#include "modify.h"
|
||||||
|
#include "fmt/format.h"
|
||||||
|
|
||||||
|
using namespace LAMMPS_NS;
|
||||||
|
using namespace FixConst;
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
Contributing author: Jiang Xiao (Hong Kong Polytechnic University)
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
FixMomentumChunk::FixMomentumChunk(LAMMPS *lmp, int narg, char **arg) :
|
||||||
|
Fix(lmp, narg, arg),
|
||||||
|
cchunk(nullptr), ccom(nullptr), cvcm(nullptr), comega(nullptr)
|
||||||
|
{
|
||||||
|
if (narg < 5) error->all(FLERR,"Illegal fix momentum/chunk command");
|
||||||
|
|
||||||
|
nevery = force->inumeric(FLERR,arg[3]);
|
||||||
|
if (nevery <= 0) error->all(FLERR,"Illegal fix momentum/chunk command");
|
||||||
|
|
||||||
|
id_chunk = arg[4];
|
||||||
|
int icompute = modify->find_compute(id_chunk);
|
||||||
|
if (icompute < 0)
|
||||||
|
error->all(FLERR,"Chunk/atom compute does not exist for fix momentum/chunk");
|
||||||
|
|
||||||
|
id_com.clear();
|
||||||
|
id_vcm.clear();
|
||||||
|
id_omega.clear();
|
||||||
|
|
||||||
|
linear = angular = rescale = 0;
|
||||||
|
|
||||||
|
int iarg = 5;
|
||||||
|
while (iarg < narg) {
|
||||||
|
if (strcmp(arg[iarg],"linear") == 0) {
|
||||||
|
if (iarg+4 > narg) error->all(FLERR,"Illegal fix momentum command");
|
||||||
|
linear = 1;
|
||||||
|
xflag = force->inumeric(FLERR,arg[iarg+1]);
|
||||||
|
yflag = force->inumeric(FLERR,arg[iarg+2]);
|
||||||
|
zflag = force->inumeric(FLERR,arg[iarg+3]);
|
||||||
|
iarg += 4;
|
||||||
|
} else if (strcmp(arg[iarg],"angular") == 0) {
|
||||||
|
angular = 1;
|
||||||
|
iarg += 1;
|
||||||
|
} else if (strcmp(arg[iarg],"rescale") == 0) {
|
||||||
|
rescale = 1;
|
||||||
|
iarg += 1;
|
||||||
|
} else error->all(FLERR,"Illegal fix momentum/chunk command");
|
||||||
|
}
|
||||||
|
|
||||||
|
if (linear == 0 && angular == 0)
|
||||||
|
error->all(FLERR,"Illegal fix momentum/chunk command");
|
||||||
|
|
||||||
|
if (linear)
|
||||||
|
if (xflag < 0 || xflag > 1 || yflag < 0 || yflag > 1 ||
|
||||||
|
zflag < 0 || zflag > 1)
|
||||||
|
error->all(FLERR,"Illegal fix momentum/chunk command");
|
||||||
|
|
||||||
|
dynamic_group_allow = 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
FixMomentumChunk::~FixMomentumChunk()
|
||||||
|
{
|
||||||
|
if (!id_com.empty()) modify->delete_compute(id_com);
|
||||||
|
if (!id_vcm.empty()) modify->delete_compute(id_vcm);
|
||||||
|
if (!id_omega.empty()) modify->delete_compute(id_omega);
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
int FixMomentumChunk::setmask()
|
||||||
|
{
|
||||||
|
int mask = 0;
|
||||||
|
mask |= END_OF_STEP;
|
||||||
|
mask |= POST_RUN;
|
||||||
|
return mask;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixMomentumChunk::init()
|
||||||
|
{
|
||||||
|
// current indices for idchunk and idcom
|
||||||
|
|
||||||
|
int icompute = modify->find_compute(id_chunk);
|
||||||
|
if (icompute < 0)
|
||||||
|
error->all(FLERR,"Chunk/atom compute does not exist for fix momentum/chunk");
|
||||||
|
cchunk = (ComputeChunkAtom *) modify->compute[icompute];
|
||||||
|
if (strcmp(cchunk->style,"chunk/atom") != 0)
|
||||||
|
error->all(FLERR,"Fix momentum/chunk does not use chunk/atom compute");
|
||||||
|
|
||||||
|
// create computes dependent on chunks
|
||||||
|
|
||||||
|
id_com = id + id_chunk + "_com";
|
||||||
|
icompute = modify->find_compute(id_com);
|
||||||
|
if (icompute >= 0) modify->delete_compute(id_com);
|
||||||
|
auto cmd = fmt::format("{} {} com/chunk {}",id_com,group->names[igroup],id_chunk);
|
||||||
|
modify->add_compute(cmd);
|
||||||
|
icompute = modify->find_compute(id_com);
|
||||||
|
ccom = (ComputeCOMChunk *) modify->compute[icompute];
|
||||||
|
|
||||||
|
id_vcm = id + id_chunk + "_vcm";
|
||||||
|
icompute = modify->find_compute(id_vcm);
|
||||||
|
if (icompute >= 0) modify->delete_compute(id_vcm);
|
||||||
|
cmd = fmt::format("{} {} vcm/chunk {}",id_vcm,group->names[igroup],id_chunk);
|
||||||
|
modify->add_compute(cmd);
|
||||||
|
icompute = modify->find_compute(id_vcm);
|
||||||
|
cvcm = modify->compute[icompute];
|
||||||
|
|
||||||
|
id_omega = id + id_chunk + "_omega";
|
||||||
|
icompute = modify->find_compute(id_omega);
|
||||||
|
if (icompute >= 0) modify->delete_compute(id_omega);
|
||||||
|
cmd = fmt::format("{} {} omega/chunk {}",id_omega,group->names[igroup],id_chunk);
|
||||||
|
modify->add_compute(cmd);
|
||||||
|
icompute = modify->find_compute(id_omega);
|
||||||
|
comega = modify->compute[icompute];
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixMomentumChunk::end_of_step()
|
||||||
|
{
|
||||||
|
// calculate per-chunk properties.
|
||||||
|
// this will also trigger a compute/update of the chunks if needed.
|
||||||
|
|
||||||
|
ccom->compute_array();
|
||||||
|
cvcm->compute_array();
|
||||||
|
comega->compute_array();
|
||||||
|
|
||||||
|
nchunk = cchunk->nchunk;
|
||||||
|
int *ichunk = cchunk->ichunk;
|
||||||
|
double **com = ccom->array;
|
||||||
|
double **vcm = cvcm->array;
|
||||||
|
double **omega = comega->array;
|
||||||
|
|
||||||
|
|
||||||
|
// apply removing translational and rotational velocity from atoms in each chunk
|
||||||
|
|
||||||
|
double **v = atom->v;
|
||||||
|
int *mask = atom->mask;
|
||||||
|
const int nlocal = atom->nlocal;
|
||||||
|
|
||||||
|
// compute per-chunk kinetic energy before momentum removal, if needed
|
||||||
|
|
||||||
|
double *ke_chunk_old,*ke_chunk_new,*ke_chunk_local,*factor;
|
||||||
|
if (rescale) {
|
||||||
|
double *rmass = atom->rmass;
|
||||||
|
double *mass = atom->mass;
|
||||||
|
int *type = atom->type;
|
||||||
|
ke_chunk_old = new double[nchunk];
|
||||||
|
ke_chunk_local = new double[nchunk];
|
||||||
|
memset(ke_chunk_local,0,nchunk*sizeof(double));
|
||||||
|
|
||||||
|
for (int i = 0; i < nlocal; i++) {
|
||||||
|
if (mask[i] & groupbit) {
|
||||||
|
int m = ichunk[i]-1;
|
||||||
|
if (m < 0) continue;
|
||||||
|
|
||||||
|
if (rmass)
|
||||||
|
ke_chunk_local[m] += rmass[i] *
|
||||||
|
(v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]);
|
||||||
|
else
|
||||||
|
ke_chunk_local[m] += mass[type[i]] *
|
||||||
|
(v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
MPI_Allreduce(ke_chunk_local,ke_chunk_old,nchunk,MPI_DOUBLE,MPI_SUM,world);
|
||||||
|
}
|
||||||
|
|
||||||
|
if (linear) {
|
||||||
|
|
||||||
|
// adjust velocities by vcm to zero linear momentum
|
||||||
|
// only adjust a component if flag is set
|
||||||
|
|
||||||
|
for (int i = 0; i < nlocal; i++) {
|
||||||
|
if (mask[i] & groupbit) {
|
||||||
|
int m = ichunk[i]-1;
|
||||||
|
if (m < 0) continue;
|
||||||
|
if (xflag) v[i][0] -= vcm[m][0];
|
||||||
|
if (yflag) v[i][1] -= vcm[m][1];
|
||||||
|
if (zflag) v[i][2] -= vcm[m][2];
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
if (angular) {
|
||||||
|
|
||||||
|
// adjust velocities to zero omega
|
||||||
|
// vnew_i = v_i - w x r_i
|
||||||
|
// must use unwrapped coords to compute r_i correctly
|
||||||
|
|
||||||
|
double **x = atom->x;
|
||||||
|
imageint *image = atom->image;
|
||||||
|
double dx,dy,dz;
|
||||||
|
double unwrap[3];
|
||||||
|
|
||||||
|
for (int i = 0; i < nlocal; i++) {
|
||||||
|
if (mask[i] & groupbit) {
|
||||||
|
int m = ichunk[i]-1;
|
||||||
|
if (m < 0) continue;
|
||||||
|
domain->unmap(x[i],image[i],unwrap);
|
||||||
|
dx = unwrap[0] - com[m][0];
|
||||||
|
dy = unwrap[1] - com[m][1];
|
||||||
|
dz = unwrap[2] - com[m][2];
|
||||||
|
v[i][0] -= omega[m][1]*dz - omega[m][2]*dy;
|
||||||
|
v[i][1] -= omega[m][2]*dx - omega[m][0]*dz;
|
||||||
|
v[i][2] -= omega[m][0]*dy - omega[m][1]*dx;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
// compute kinetic energy after momentum removal, if needed
|
||||||
|
|
||||||
|
if (rescale) {
|
||||||
|
double *rmass = atom->rmass;
|
||||||
|
double *mass = atom->mass;
|
||||||
|
int *type = atom->type;
|
||||||
|
ke_chunk_new = new double[nchunk];
|
||||||
|
factor = new double[nchunk];
|
||||||
|
memset(ke_chunk_local,0,nchunk*sizeof(double));
|
||||||
|
|
||||||
|
for (int i = 0; i < nlocal; i++) {
|
||||||
|
if (mask[i] & groupbit) {
|
||||||
|
int m = ichunk[i]-1;
|
||||||
|
if (m < 0) continue;
|
||||||
|
|
||||||
|
if (rmass)
|
||||||
|
ke_chunk_local[m] += rmass[i] *
|
||||||
|
(v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]);
|
||||||
|
else
|
||||||
|
ke_chunk_local[m] += mass[type[i]] *
|
||||||
|
(v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
MPI_Allreduce(ke_chunk_local,ke_chunk_new,nchunk,MPI_DOUBLE,MPI_SUM,world);
|
||||||
|
|
||||||
|
// get scaling factors
|
||||||
|
|
||||||
|
for (int m = 0; m < nchunk; ++m)
|
||||||
|
factor[m] = (ke_chunk_new[0] > 0.0) ? sqrt(ke_chunk_old[m]/ke_chunk_new[m]) : 1.0;
|
||||||
|
|
||||||
|
for (int i = 0; i < nlocal; i++) {
|
||||||
|
if (mask[i] & groupbit) {
|
||||||
|
int m = ichunk[i]-1;
|
||||||
|
if (m < 0) continue;
|
||||||
|
v[i][0] *= factor[m];
|
||||||
|
v[i][1] *= factor[m];
|
||||||
|
v[i][2] *= factor[m];
|
||||||
|
}
|
||||||
|
}
|
||||||
|
delete[] factor;
|
||||||
|
delete[] ke_chunk_local;
|
||||||
|
delete[] ke_chunk_old;
|
||||||
|
delete[] ke_chunk_new;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixMomentumChunk::post_run()
|
||||||
|
{
|
||||||
|
modify->delete_compute(id_com);
|
||||||
|
modify->delete_compute(id_vcm);
|
||||||
|
modify->delete_compute(id_omega);
|
||||||
|
id_com.clear();
|
||||||
|
id_vcm.clear();
|
||||||
|
id_omega.clear();
|
||||||
|
}
|
||||||
63
src/USER-MISC/fix_momentum_chunk.h
Normal file
63
src/USER-MISC/fix_momentum_chunk.h
Normal file
@ -0,0 +1,63 @@
|
|||||||
|
/* -*- c++ -*- ----------------------------------------------------------
|
||||||
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
|
http://lammps.sandia.gov, Sandia National Laboratories
|
||||||
|
Steve Plimpton, sjplimp@sandia.gov
|
||||||
|
|
||||||
|
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 FIX_CLASS
|
||||||
|
|
||||||
|
FixStyle(momentum/chunk,FixMomentumChunk)
|
||||||
|
|
||||||
|
#else
|
||||||
|
|
||||||
|
#ifndef LMP_FIX_MOMENTUM_CHUNK_H
|
||||||
|
#define LMP_FIX_MOMENTUM_CHUNK_H
|
||||||
|
|
||||||
|
#include "fix.h"
|
||||||
|
#include <string>
|
||||||
|
|
||||||
|
namespace LAMMPS_NS {
|
||||||
|
|
||||||
|
class FixMomentumChunk : public Fix {
|
||||||
|
public:
|
||||||
|
FixMomentumChunk(class LAMMPS *, int, char **);
|
||||||
|
virtual ~FixMomentumChunk();
|
||||||
|
int setmask();
|
||||||
|
void init();
|
||||||
|
void end_of_step();
|
||||||
|
void post_run();
|
||||||
|
|
||||||
|
protected:
|
||||||
|
std::string id_chunk,id_com,id_vcm,id_omega;
|
||||||
|
int nchunk,linear,angular,rescale;
|
||||||
|
int xflag,yflag,zflag;
|
||||||
|
|
||||||
|
class ComputeChunkAtom *cchunk;
|
||||||
|
class Compute *ccom,*cvcm,*comega;
|
||||||
|
};
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
#endif
|
||||||
|
#endif
|
||||||
|
|
||||||
|
/* ERROR/WARNING messages:
|
||||||
|
|
||||||
|
E: Illegal ... command
|
||||||
|
|
||||||
|
Self-explanatory. Check the input script syntax and compare to the
|
||||||
|
documentation for the command. You can use -echo screen as a
|
||||||
|
command-line option when running LAMMPS to see the offending line.
|
||||||
|
|
||||||
|
E: Fix momentum group has no atoms
|
||||||
|
|
||||||
|
Self-explanatory.
|
||||||
|
|
||||||
|
*/
|
||||||
@ -1193,7 +1193,7 @@ void Modify::add_compute(int narg, char **arg, int trysuffix)
|
|||||||
|
|
||||||
for (int icompute = 0; icompute < ncompute; icompute++)
|
for (int icompute = 0; icompute < ncompute; icompute++)
|
||||||
if (strcmp(arg[0],compute[icompute]->id) == 0)
|
if (strcmp(arg[0],compute[icompute]->id) == 0)
|
||||||
error->all(FLERR,"Reuse of compute ID");
|
error->all(FLERR,fmt::format("Reuse of compute ID '{}'",arg[0]));
|
||||||
|
|
||||||
// extend Compute list if necessary
|
// extend Compute list if necessary
|
||||||
|
|
||||||
|
|||||||
@ -516,9 +516,11 @@ TEST(FixTimestep, plain)
|
|||||||
std::cerr << "global_data, rmass, verlet: " << stats << std::endl;
|
std::cerr << "global_data, rmass, verlet: " << stats << std::endl;
|
||||||
}
|
}
|
||||||
|
|
||||||
// rigid fixes need work to test properly with r-RESPA
|
// rigid fixes need work to test properly with r-RESPA.
|
||||||
|
// fix nve/limit cannot work with r-RESPA
|
||||||
ifix = lmp->modify->find_fix("test");
|
ifix = lmp->modify->find_fix("test");
|
||||||
if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid")) {
|
if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid")
|
||||||
|
&& !utils::strmatch(lmp->modify->fix[ifix]->style, "^nve/limit")) {
|
||||||
|
|
||||||
if (!verbose) ::testing::internal::CaptureStdout();
|
if (!verbose) ::testing::internal::CaptureStdout();
|
||||||
cleanup_lammps(lmp, test_config);
|
cleanup_lammps(lmp, test_config);
|
||||||
|
|||||||
74
unittest/force-styles/tests/fix-timestep-momentum.yaml
Normal file
74
unittest/force-styles/tests/fix-timestep-momentum.yaml
Normal file
@ -0,0 +1,74 @@
|
|||||||
|
---
|
||||||
|
lammps_version: 21 Jul 2020
|
||||||
|
date_generated: Wed Aug 19 14:56:05 202
|
||||||
|
epsilon: 1e-14
|
||||||
|
prerequisites: ! |
|
||||||
|
atom full
|
||||||
|
fix momentum
|
||||||
|
pre_commands: ! ""
|
||||||
|
post_commands: ! |
|
||||||
|
fix move all nve
|
||||||
|
fix test solute momentum 4 linear 1 1 1 angular rescale
|
||||||
|
input_file: in.fourmol
|
||||||
|
natoms: 29
|
||||||
|
run_pos: ! |2
|
||||||
|
1 -2.7092515033692477e-01 2.4909547171567490e+00 -1.6650992918211599e-01
|
||||||
|
2 3.0954549988676433e-01 2.9611416290394881e+00 -8.5411950217716393e-01
|
||||||
|
3 -7.0431792995848175e-01 1.2303187570596474e+00 -6.2754011103355645e-01
|
||||||
|
4 -1.5821522818499767e+00 1.4835219381658982e+00 -1.2536248061435553e+00
|
||||||
|
5 -9.0753313494283860e-01 9.2610421400699017e-01 3.9972148655336559e-01
|
||||||
|
6 2.4810270293053555e-01 2.8310251552593213e-01 -1.2313122853456071e+00
|
||||||
|
7 3.4128930295285081e-01 -2.2476292538227062e-02 -2.5291651920281844e+00
|
||||||
|
8 1.1741971987803124e+00 -4.8867181447314112e-01 -6.3781284375079017e-01
|
||||||
|
9 1.3798402136907204e+00 -2.5291599400215098e-01 2.8360404837916814e-01
|
||||||
|
10 2.0510248340781456e+00 -1.4603119912874782e+00 -9.8334408772854798e-01
|
||||||
|
11 1.7878340499906251e+00 -1.9919672711077894e+00 -1.8892624915574769e+00
|
||||||
|
12 3.0061739654045461e+00 -4.8983606213249270e-01 -1.6231114207152253e+00
|
||||||
|
13 4.0514549483020454e+00 -8.9161510285045298e-01 -1.6399533074575032e+00
|
||||||
|
14 2.6065958826476647e+00 -4.1746861259418605e-01 -2.6633228782182292e+00
|
||||||
|
15 2.9692844634545099e+00 5.5445862375426869e-01 -1.2339555368349708e+00
|
||||||
|
16 2.6747143873239354e+00 -2.4124125103945868e+00 -2.3678910780687939e-02
|
||||||
|
17 2.2152990283697127e+00 -2.0900254002918404e+00 1.1961127110799876e+00
|
||||||
|
18 2.1369701704387509e+00 3.0158507413735784e+00 -3.5179348337521246e+00
|
||||||
|
19 1.5355837136110213e+00 2.6255292355378788e+00 -4.2353987779926685e+00
|
||||||
|
20 2.7727573005692370e+00 3.6923910449614499e+00 -3.9330842459148463e+00
|
||||||
|
21 4.9040128073223732e+00 -4.0752348173024746e+00 -3.6210314709907143e+00
|
||||||
|
22 4.3582355554441348e+00 -4.2126119427289934e+00 -4.4612844196315846e+00
|
||||||
|
23 5.7439382849310530e+00 -3.5821957939278879e+00 -3.8766361295938432e+00
|
||||||
|
24 2.0689243582345447e+00 3.1513346907260744e+00 3.1550389754879204e+00
|
||||||
|
25 1.3045351331408428e+00 3.2665125705799474e+00 2.5111855257430324e+00
|
||||||
|
26 2.5809237402709839e+00 4.0117602605482086e+00 3.2212060529094253e+00
|
||||||
|
27 -1.9611343130335042e+00 -4.3563411931330958e+00 2.1098293115499511e+00
|
||||||
|
28 -2.7473562684512465e+00 -4.0200819932376648e+00 1.5830052163432808e+00
|
||||||
|
29 -1.3126000191361060e+00 -3.5962518039478280e+00 2.2746342468735210e+00
|
||||||
|
run_vel: ! |2
|
||||||
|
1 7.7005442506551877e-03 1.6254943208678482e-02 5.2391698406439582e-03
|
||||||
|
2 4.9551716496531390e-03 5.0854323247987695e-03 -8.9320618875762662e-04
|
||||||
|
3 -8.5622241438673939e-03 -1.3158926269051859e-02 -3.8634909838605675e-03
|
||||||
|
4 -4.1063467058791185e-03 -6.7914727352814137e-03 -8.7233097556554398e-04
|
||||||
|
5 -1.1357391107616042e-02 -1.0307731333056340e-02 -2.6620008997986443e-03
|
||||||
|
6 -3.9891343495354357e-02 4.6788381459479139e-02 3.7259878616184190e-02
|
||||||
|
7 7.6440155294794422e-04 -9.9578168202591223e-03 -5.1503981227747637e-02
|
||||||
|
8 7.7481602383358290e-03 -3.3909462811272393e-03 3.4578349442072526e-02
|
||||||
|
9 1.3519497393498418e-03 3.5673054551750251e-03 1.5111979253235670e-02
|
||||||
|
10 2.9149953529739807e-02 -2.9154244515251084e-02 -1.5125050483704399e-02
|
||||||
|
11 -4.7527059304964623e-03 -3.5292468331570128e-03 -2.5486863981522955e-03
|
||||||
|
12 2.1428332421376153e-03 -5.0254211758299884e-05 -2.9856095438332143e-03
|
||||||
|
13 2.6677223913325137e-03 6.2221432827748654e-03 -7.4731632349203420e-04
|
||||||
|
14 3.4241029250251733e-03 -5.3700577020918414e-03 -3.8703343879204050e-03
|
||||||
|
15 -2.0991482435032353e-03 -5.6230508996015878e-03 6.5404618732815469e-03
|
||||||
|
16 1.8692958611369770e-02 -1.3262292808347639e-02 -4.5881360301899522e-02
|
||||||
|
17 -1.2955019770133578e-02 9.5253088675540769e-03 3.7093990195146913e-02
|
||||||
|
18 -8.0065786143888450e-04 -8.6270469849956098e-04 -1.4483041677008143e-03
|
||||||
|
19 1.2452390909960223e-03 -2.5061097108460230e-03 7.2998630856396024e-03
|
||||||
|
20 3.5930060275390276e-03 3.6938860325705287e-03 3.2322732637322096e-03
|
||||||
|
21 -1.4689220309278663e-03 -2.7352131892528189e-04 7.0581623729667694e-04
|
||||||
|
22 -7.0694199253179147e-03 -4.2577148934110857e-03 2.8079117556050300e-04
|
||||||
|
23 6.0446963126470979e-03 -1.4000131627188064e-03 2.5819754838770485e-03
|
||||||
|
24 3.1926365427529342e-04 -9.9445665072252177e-04 1.4999998574684873e-04
|
||||||
|
25 1.3789751822613832e-04 -4.4335895024089156e-03 -8.1808136833231562e-04
|
||||||
|
26 2.0485904030163515e-03 2.7813358630790546e-03 4.3245727163037546e-03
|
||||||
|
27 4.5604121009814566e-04 -1.0305522934457038e-03 2.1188057606121659e-04
|
||||||
|
28 -6.2544520858826367e-03 1.4127711184825813e-03 -1.8429821888491355e-03
|
||||||
|
29 6.4110631499494420e-04 3.1273432734981381e-03 3.7253671097253116e-03
|
||||||
|
...
|
||||||
75
unittest/force-styles/tests/fix-timestep-momentum_chunk.yaml
Normal file
75
unittest/force-styles/tests/fix-timestep-momentum_chunk.yaml
Normal file
@ -0,0 +1,75 @@
|
|||||||
|
---
|
||||||
|
lammps_version: 21 Jul 2020
|
||||||
|
date_generated: Wed Aug 19 15:06:58 202
|
||||||
|
epsilon: 1e-14
|
||||||
|
prerequisites: ! |
|
||||||
|
atom full
|
||||||
|
fix momentum/chunk
|
||||||
|
pre_commands: ! ""
|
||||||
|
post_commands: ! |
|
||||||
|
fix move all nve
|
||||||
|
compute chunk all chunk/atom molecule
|
||||||
|
fix test solvent momentum/chunk 4 chunk linear 1 1 1 angular rescale
|
||||||
|
input_file: in.fourmol
|
||||||
|
natoms: 29
|
||||||
|
run_pos: ! |2
|
||||||
|
1 -2.7045559776940059e-01 2.4912159905942945e+00 -1.6695851787754792e-01
|
||||||
|
2 3.1004029573983188e-01 2.9612354631105791e+00 -8.5466363036594983e-01
|
||||||
|
3 -7.0398551402051845e-01 1.2305509955829790e+00 -6.2777526943157458e-01
|
||||||
|
4 -1.5818159336498527e+00 1.4837407818931581e+00 -1.2538710836059535e+00
|
||||||
|
5 -9.0719763672748088e-01 9.2652103885793269e-01 3.9954210488439806e-01
|
||||||
|
6 2.4831720522392728e-01 2.8313021495830565e-01 -1.2314233331566868e+00
|
||||||
|
7 3.4143527642025906e-01 -2.2646551012341816e-02 -2.5292291415057555e+00
|
||||||
|
8 1.1743552228927270e+00 -4.8863228567364331e-01 -6.3783432909342697e-01
|
||||||
|
9 1.3800524229492390e+00 -2.5274721030435859e-01 2.8353985887000682e-01
|
||||||
|
10 2.0510765220351503e+00 -1.4604063740164097e+00 -9.8323745079722358e-01
|
||||||
|
11 1.7878031944362351e+00 -1.9921863272879650e+00 -1.8890602447585003e+00
|
||||||
|
12 3.0063007039363794e+00 -4.9013350498506214e-01 -1.6231898107164899e+00
|
||||||
|
13 4.0515402959203435e+00 -8.9202011605777409e-01 -1.6400005529900739e+00
|
||||||
|
14 2.6066963345537824e+00 -4.1789253965268658e-01 -2.6634003608790460e+00
|
||||||
|
15 2.9695287185713339e+00 5.5422613165265810e-01 -1.2342022021788850e+00
|
||||||
|
16 2.6747029695037829e+00 -2.4124119054379340e+00 -2.3435746114550009e-02
|
||||||
|
17 2.2153577785238219e+00 -2.0897985186931010e+00 1.1963150794533741e+00
|
||||||
|
18 2.1366105970627123e+00 3.0161599580510399e+00 -3.5187457033771303e+00
|
||||||
|
19 1.5347324041794299e+00 2.6269830802828062e+00 -4.2364139965880332e+00
|
||||||
|
20 2.7733999524106205e+00 3.6919554439456537e+00 -3.9335794185327781e+00
|
||||||
|
21 4.9054080935531896e+00 -4.0749170558994008e+00 -3.6221798333564097e+00
|
||||||
|
22 4.3598334200959119e+00 -4.2110652924725507e+00 -4.4627584709128509e+00
|
||||||
|
23 5.7436581434986254e+00 -3.5782602539408330e+00 -3.8762571951349565e+00
|
||||||
|
24 2.0680638887755789e+00 3.1522780027243096e+00 3.1544857033001050e+00
|
||||||
|
25 1.3029441343422379e+00 3.2687312534589186e+00 2.5117363129771140e+00
|
||||||
|
26 2.5824876294880181e+00 4.0113970037463691e+00 3.2187565531279607e+00
|
||||||
|
27 -1.9611343130357228e+00 -4.3563411931359752e+00 2.1098293115523705e+00
|
||||||
|
28 -2.7473562684513411e+00 -4.0200819932379330e+00 1.5830052163433954e+00
|
||||||
|
29 -1.3126000191360072e+00 -3.5962518039483111e+00 2.2746342468737759e+00
|
||||||
|
run_vel: ! |2
|
||||||
|
1 8.1705743682217672e-03 1.6516406260336319e-02 4.7902265526728180e-03
|
||||||
|
2 5.4501493470307926e-03 5.1791699444061756e-03 -1.4372931390219934e-03
|
||||||
|
3 -8.2298293123878579e-03 -1.2926551614512290e-02 -4.0984180762662524e-03
|
||||||
|
4 -3.7699042588338477e-03 -6.5722892093522259e-03 -1.1184640351803122e-03
|
||||||
|
5 -1.1021961003142667e-02 -9.8906780902275216e-03 -2.8410737807552959e-03
|
||||||
|
6 -3.9676663245182972e-02 4.6817061399691134e-02 3.7148492025503965e-02
|
||||||
|
7 9.1033955088063920e-04 -1.0128524318392149e-02 -5.1568251854024527e-02
|
||||||
|
8 7.9064711503765879e-03 -3.3507255030852494e-03 3.4557098539932794e-02
|
||||||
|
9 1.5644176092493192e-03 3.7365546094037198e-03 1.5047408819177203e-02
|
||||||
|
10 2.9201446758876440e-02 -2.9249578700648277e-02 -1.5018077360191942e-02
|
||||||
|
11 -4.7835961770116330e-03 -3.7481384912218460e-03 -2.3464104010745344e-03
|
||||||
|
12 2.2696451917719684e-03 -3.4774159319509286e-04 -3.0640769620418336e-03
|
||||||
|
13 2.7531740485974765e-03 5.8171061891998613e-03 -7.9467453244699132e-04
|
||||||
|
14 3.5246182353144665e-03 -5.7939995507701909e-03 -3.9478431158352766e-03
|
||||||
|
15 -1.8547943638585198e-03 -5.8554729933366269e-03 6.2938485145085385e-03
|
||||||
|
16 1.8681499911911231e-02 -1.3262466144640238e-02 -4.5638651340895918e-02
|
||||||
|
17 -1.2896269995828089e-02 9.7527665190860428e-03 3.7296535378544979e-02
|
||||||
|
18 -1.1597964643950771e-03 -5.5275601117699602e-04 -2.2596898317004273e-03
|
||||||
|
19 3.9437769178642850e-04 -1.0524992231078548e-03 6.2843375981024080e-03
|
||||||
|
20 4.2354440002654982e-03 3.2590603306157590e-03 2.7361770536408364e-03
|
||||||
|
21 -7.3166083961043220e-05 4.3153693824293766e-05 -4.4291122723026888e-04
|
||||||
|
22 -5.4710524890446760e-03 -2.7110168901437028e-03 -1.1941441295444857e-03
|
||||||
|
23 5.7631260838904861e-03 2.5387505366123607e-03 2.9622129851031927e-03
|
||||||
|
24 -5.4151131048706092e-04 -5.0897084827800265e-05 -4.0258550718128802e-04
|
||||||
|
25 -1.4539138931934654e-03 -2.2135919688303011e-03 -2.6583939032311793e-04
|
||||||
|
26 3.6155869873532292e-03 2.4167693664445132e-03 1.8729309544673661e-03
|
||||||
|
27 4.5604120293354369e-04 -1.0305523026922869e-03 2.1188058381354328e-04
|
||||||
|
28 -6.2544520861855194e-03 1.4127711176146755e-03 -1.8429821884794262e-03
|
||||||
|
29 6.4110631527495069e-04 3.1273432719001841e-03 3.7253671105393661e-03
|
||||||
|
...
|
||||||
74
unittest/force-styles/tests/fix-timestep-nve_limit.yaml
Normal file
74
unittest/force-styles/tests/fix-timestep-nve_limit.yaml
Normal file
@ -0,0 +1,74 @@
|
|||||||
|
---
|
||||||
|
lammps_version: 21 Jul 2020
|
||||||
|
date_generated: Wed Aug 19 14:50:41 202
|
||||||
|
epsilon: 1e-14
|
||||||
|
prerequisites: ! |
|
||||||
|
atom full
|
||||||
|
fix nve/limit
|
||||||
|
pre_commands: ! ""
|
||||||
|
post_commands: ! |
|
||||||
|
fix test solute nve/limit 0.01
|
||||||
|
input_file: in.fourmol
|
||||||
|
natoms: 29
|
||||||
|
global_scalar: 28
|
||||||
|
run_pos: ! |2
|
||||||
|
1 -2.7045476575499366e-01 2.4912156638184872e+00 -1.6695941488254973e-01
|
||||||
|
2 3.1004030422415141e-01 2.9612354905349978e+00 -8.5466361481353093e-01
|
||||||
|
3 -7.0393594490108291e-01 1.2305008035255922e+00 -6.2781378812906086e-01
|
||||||
|
4 -1.5818172998763622e+00 1.4837434420964457e+00 -1.2538679649106050e+00
|
||||||
|
5 -9.0719528441302533e-01 9.2651829277376818e-01 3.9954165679702447e-01
|
||||||
|
6 2.6056670101218099e-01 2.6826291314228440e-01 -1.2454131423495634e+00
|
||||||
|
7 3.4131519586188186e-01 -2.1332927950157451e-02 -2.5226710871848397e+00
|
||||||
|
8 1.1745681001086989e+00 -4.8880555510768764e-01 -6.3767047336122595e-01
|
||||||
|
9 1.3800388768125751e+00 -2.5273044808068107e-01 2.8354022342291846e-01
|
||||||
|
10 2.0507159009620417e+00 -1.4600439328150543e+00 -9.8304531314454335e-01
|
||||||
|
11 1.7878036263333670e+00 -1.9921873120582470e+00 -1.8890597602487673e+00
|
||||||
|
12 3.0063008847742978e+00 -4.9013357181531525e-01 -1.6231896519255256e+00
|
||||||
|
13 4.0515402963264480e+00 -8.9202011521631330e-01 -1.6400005533730235e+00
|
||||||
|
14 2.6066963318242546e+00 -4.1789254044594215e-01 -2.6634003594740165e+00
|
||||||
|
15 2.9695287180539580e+00 5.5422613133929632e-01 -1.2342022026084725e+00
|
||||||
|
16 2.6727695955669715e+00 -2.4110327589195606e+00 -1.8648828555045269e-02
|
||||||
|
17 2.2153515531266841e+00 -2.0897945109627245e+00 1.1963278183531210e+00
|
||||||
|
18 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00
|
||||||
|
19 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00
|
||||||
|
20 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00
|
||||||
|
21 4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00
|
||||||
|
22 4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00
|
||||||
|
23 5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00
|
||||||
|
24 2.0684115301174013e+00 3.1518221747664397e+00 3.1554242678474576e+00
|
||||||
|
25 1.2998381073113014e+00 3.2755513587518097e+00 2.5092990173114837e+00
|
||||||
|
26 2.5807438597688113e+00 4.0120175892854135e+00 3.2133398379059099e+00
|
||||||
|
27 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00
|
||||||
|
28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00
|
||||||
|
29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
|
||||||
|
run_vel: ! |2
|
||||||
|
1 8.1732003057504062e-03 1.6514828420489739e-02 4.7872115825042917e-03
|
||||||
|
2 5.4501984055902123e-03 5.1793290501538332e-03 -1.4372006388551327e-03
|
||||||
|
3 -8.0610739455692880e-03 -1.3095521561394886e-02 -4.2266823695085408e-03
|
||||||
|
4 -3.7739182466966399e-03 -6.5640956178167256e-03 -1.1086873700633861e-03
|
||||||
|
5 -1.1014317623957239e-02 -9.8992879261119594e-03 -2.8426784786513113e-03
|
||||||
|
6 -2.2746202359584897e-02 2.6501461285527265e-02 1.9500841724102939e-02
|
||||||
|
7 7.1795466366918702e-04 -7.6899595133329566e-03 -3.9247280973135144e-02
|
||||||
|
8 8.5447554616147666e-03 -3.8712033854644231e-03 3.5042706956272054e-02
|
||||||
|
9 1.5218732877891332e-03 3.7909074575394179e-03 1.5051828340156633e-02
|
||||||
|
10 2.6568059693981929e-02 -2.6610736060597027e-02 -1.3638435775786530e-02
|
||||||
|
11 -4.7814685417362354e-03 -3.7519869862352338e-03 -2.3422093312329933e-03
|
||||||
|
12 2.2701033959982354e-03 -3.4790952380024665e-04 -3.0630012321413635e-03
|
||||||
|
13 2.7530737198003781e-03 5.8168334149720693e-03 -7.9452451180343049e-04
|
||||||
|
14 3.5246400957674416e-03 -5.7940527015023580e-03 -3.9478518870560801e-03
|
||||||
|
15 -1.8545510957970676e-03 -5.8553785322346154e-03 6.2936138897817578e-03
|
||||||
|
16 1.4662001099180024e-02 -1.0397429516967713e-02 -3.5734005977602519e-02
|
||||||
|
17 -1.2697780981636615e-02 9.5993773334601788e-03 3.6696298354905482e-02
|
||||||
|
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
|
||||||
|
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
|
||||||
|
20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03
|
||||||
|
21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04
|
||||||
|
22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03
|
||||||
|
23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03
|
||||||
|
24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04
|
||||||
|
25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03
|
||||||
|
26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03
|
||||||
|
27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
|
||||||
|
28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
|
||||||
|
29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
|
||||||
|
...
|
||||||
Reference in New Issue
Block a user