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Merge pull request #2108 from akohlmey/more-pair-style-tests 

Add unit tests for manybody pair styles
This commit is contained in:
Axel Kohlmeyer 2020-05-27 18:48:22 -04:00 committed by GitHub
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134
doc/src/Build_development.rst
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@ -75,9 +75,9 @@ The unit testing facility is integrated into the CMake build process
of the LAMMPS source code distribution itself. It can be enabled by
setting ``-D ENABLE_TESTING=on`` during the CMake configuration step.
It requires the `YAML <http://pyyaml.org/>`_ library and development
headers to compile and will download and compile the
headers to compile and will download and compile a recent version of the
`Googletest <https://github.com/google/googletest/>`_ C++ test framework
for programming the tests.
for implementing the tests.
After compilation is complete, the unit testing is started in the build
folder using the ``ctest`` command, which is part of the CMake software.
@ -100,6 +100,30 @@ The output of this command will be looking something like this::
Total Test time (real) = 0.27 sec
The ``ctest`` command has many options, the most important ones are:
.. list-table::
* - Option
- Function
* - -V
- verbose output: display output of individual test runs
* - -j <num>
- parallel run: run <num> tests in parallel
* - -R <regex>
- run subset of tests matching the regular expression <regex>
* - -E <regex>
- exclude subset of tests matching the regular expression <regex>
* - -N
- dry-run: display list of tests without running them
In its full implementation, the unit test framework will consist of multiple
kinds of tests implemented in different programming languages (C++, C, Python,
Fortran) and testing different aspects of the LAMMPS software and its features.
At the moment only tests for "force styles" are implemented. More on those
in the next section.
.. note::
This unit test framework is new and still under development.
@ -114,6 +138,112 @@ The output of this command will be looking something like this::
the contents of the YAML files for existing test programs
will be provided in time as well.
Unit tests for force styles
^^^^^^^^^^^^^^^^^^^^^^^^^^^
A large part of LAMMPS are different "styles" for computing non-bonded
and bonded interactions selected through the :doc:`pair_style`,
:doc:`bond_style`, :doc:`angle_style`, :doc:`dihedral_style`,
:doc:`improper_style`, and :doc:`kspace_style`. Since these all share
common interfaces, it is possible to write generic test programs that
will call those common interfaces for small test systems with less than
100 atoms and compare the results with pre-recorded reference results.
A test run is then a a collection multiple individual test runs each
with many comparisons to reference results based on template input
files, individual command settings, relative error margins, and
reference data stored in a YAML format file with ``.yaml``
suffix. Currently the programs ``pair_style``, ``bond_style``, and
``angle_style`` are implemented. They will compare forces, energies and
(global) stress for all atoms after a ``run 0`` calculation and after a
few steps of MD with :doc:`fix nve <fix_nve>`, each in multiple variants
with different settings and also for multiple accelerated styles. If a
prerequisite style or package is missing, the individual tests are
skipped. All tests will be executed on a single MPI process, so using
the CMake option ``-D BUILD_MPI=off`` can significantly speed up testing,
since this will skip the MPI initialization for each test run.
Below is an example command and output:
.. parsed-literal::
[tests]$ pair_style mol-pair-lj_cut.yaml
[==========] Running 6 tests from 1 test suite.
[----------] Global test environment set-up.
[----------] 6 tests from PairStyle
[ RUN ] PairStyle.plain
[ OK ] PairStyle.plain (24 ms)
[ RUN ] PairStyle.omp
[ OK ] PairStyle.omp (18 ms)
[ RUN ] PairStyle.intel
[ OK ] PairStyle.intel (6 ms)
[ RUN ] PairStyle.opt
[ SKIPPED ] PairStyle.opt (0 ms)
[ RUN ] PairStyle.single
[ OK ] PairStyle.single (7 ms)
[ RUN ] PairStyle.extract
[ OK ] PairStyle.extract (6 ms)
[----------] 6 tests from PairStyle (62 ms total)
[----------] Global test environment tear-down
[==========] 6 tests from 1 test suite ran. (63 ms total)
[ PASSED ] 5 tests.
[ SKIPPED ] 1 test, listed below:
[ SKIPPED ] PairStyle.opt
In this particular case, 5 out of 6 sets of tests were conducted, the
tests for the ``lj/cut/opt`` pair style was skipped, since the tests
executable did not include it. To learn what individual tests are performed,
you (currently) need to read the source code. You can use code coverage
recording (see next section) to confirm how well the tests cover the individual
source files.
The force style test programs have a common set of options:
.. list-table::
* - Option
- Function
* - -g <newfile>
- regenerate reference data in new YAML file
* - -u
- update reference data in the original YAML file
* - -s
- print error statistics for each group of comparisons
* - -v
- verbose output: also print the executed LAMMPS commands
To add a test for a style that is not yet covered, it is usually best
to copy a YAML file for a similar style to a new file, edit the details
of the style (how to call it, how to set its coefficients) and then
run test command with either the *-g* and the replace the initial
test file with the regenerated one or the *-u* option. The *-u* option
will destroy the original file, if the generation run does not complete,
so using *-g* is recommended unless the YAML file is fully tested
and working.
.. admonition:: Recommendations and notes for YAML files
:class: note
- The reference results should be recorded without any code
optimization or related compiler flags enabled.
- The ``epsilon`` parameter defines the relative precision with which
the reference results must be met. The test geometries often have
high and low energy parts and thus a significant impact from
floating-point math truncation errors is to be expected. Some
functional forms and potentials are more noisy than others, so this
parameter needs to be adjusted. Typically a value around 1.0e-13
can be used, but it may need to be as large as 1.0e-8 in some
cases.
- The tests for pair styles from OPT, USER-OMP and USER-INTEL are
performed with automatically rescaled epsilon to account for
additional loss of precision from code optimizations and different
summation orders.
- When compiling with aggressive compiler optimization, some tests
are likely to fail. It is recommended to inspect the individual
tests in detail to decide whether the specific error for a specific
property is acceptable (it often is), or this may be an indication
of mis-compiled code (or undesired large of precision due to
reordering of operations).
------------
You can also collect code coverage metrics while running the tests by

4
doc/src/Commands_pair.rst
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@ -92,8 +92,8 @@ OPT.
* :doc:`drip <pair_drip>`
* :doc:`eam (gikot) <pair_eam>`
* :doc:`eam/alloy (gikot) <pair_eam>`
* :doc:`eam/cd (o) <pair_eam>`
* :doc:`eam/cd/old (o) <pair_eam>`
* :doc:`eam/cd <pair_eam>`
* :doc:`eam/cd/old <pair_eam>`
* :doc:`eam/fs (gikot) <pair_eam>`
* :doc:`edip (o) <pair_edip>`
* :doc:`edip/multi <pair_edip>`

6
doc/src/pair_eam.rst
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@ -39,15 +39,9 @@ pair_style eam/alloy/opt command
pair_style eam/cd command
=========================
pair_style eam/cd/omp command
=============================
pair_style eam/cd/old command
=============================
pair_style eam/cd/old/omp command
=================================
pair_style eam/fs command
=========================

1
doc/utils/sphinx-config/false_positives.txt
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@ -1985,6 +1985,7 @@ Neumann
Nevent
nevery
Nevery
newfile
Newns
newtype
Neyts

8
src/MANYBODY/pair_comb3.cpp
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@ -594,9 +594,9 @@ void PairComb3::read_file(char *file)
int params_per_line = 74;
char **words = new char*[params_per_line+1];
if (params) delete [] params;
memory->sfree(params);
params = NULL;
nparams = 0;
nparams = maxparam = 0;
// open file on proc 0
@ -656,9 +656,9 @@ void PairComb3::read_file(char *file)
if ((ptr = strchr(line,'#'))) *ptr = '\0';
nwords = atom->count_words(line);
}
if (nwords != params_per_line){
if (nwords != params_per_line) {
error->all(FLERR,"Incorrect format in COMB3 potential file");
}
}
// words = ptrs to all words in line
nwords = 0;

542
src/USER-OMP/pair_eam_cd_omp.cpp
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@ -1,542 +0,0 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
This software is distributed under the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include <cmath>
#include <cstring>
#include "pair_eam_cd_omp.h"
#include "atom.h"
#include "comm.h"
#include "error.h"
#include "force.h"
#include "memory.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "suffix.h"
using namespace LAMMPS_NS;
// This is for debugging purposes. The ASSERT() macro is used in the code to check
// if everything runs as expected. Change this to #if 0 if you don't need the checking.
#if 0
#define ASSERT(cond) ((!(cond)) ? my_failure(error,__FILE__,__LINE__) : my_noop())
inline void my_noop() {}
inline void my_failure(Error* error, const char* file, int line) {
char str[1024];
sprintf(str,"Assertion failure: File %s, line %i", file, line);
error->one(FLERR,str);
}
#else
#define ASSERT(cond)
#endif
/* ---------------------------------------------------------------------- */
PairEAMCDOMP::PairEAMCDOMP(LAMMPS *lmp, int _cdeamVersion) :
PairEAM(lmp), PairEAMCD(lmp,_cdeamVersion), ThrOMP(lmp, THR_PAIR)
{
suffix_flag |= Suffix::OMP;
respa_enable = 0;
}
/* ---------------------------------------------------------------------- */
void PairEAMCDOMP::compute(int eflag, int vflag)
{
ev_init(eflag,vflag);
const int nall = atom->nlocal + atom->nghost;
const int nthreads = comm->nthreads;
const int inum = list->inum;
// grow energy and fp arrays if necessary
// need to be atom->nmax in length
if (atom->nmax > nmax) {
memory->destroy(rho);
memory->destroy(rhoB);
memory->destroy(D_values);
memory->destroy(fp);
nmax = atom->nmax;
memory->create(rho,nthreads*nmax,"pair:rho");
memory->create(rhoB,nthreads*nmax,"pair:mu");
memory->create(D_values,nthreads*nmax,"pair:D_values");
memory->create(fp,nmax,"pair:fp");
}
#if defined(_OPENMP)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
int ifrom, ito, tid;
loop_setup_thr(ifrom, ito, tid, inum, nthreads);
ThrData *thr = fix->get_thr(tid);
thr->timer(Timer::START);
ev_setup_thr(eflag, vflag, nall, eatom, vatom, NULL, thr);
if (force->newton_pair)
thr->init_cdeam(nall, rho, rhoB, D_values);
else
thr->init_cdeam(atom->nlocal, rho, rhoB, D_values);
switch (cdeamVersion) {
case 1:
if (evflag) {
if (eflag) {
if (force->newton_pair) eval<1,1,1,1>(ifrom, ito, thr);
else eval<1,1,0,1>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval<1,0,1,1>(ifrom, ito, thr);
else eval<1,0,0,1>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval<0,0,1,1>(ifrom, ito, thr);
else eval<0,0,0,1>(ifrom, ito, thr);
}
break;
case 2:
if (evflag) {
if (eflag) {
if (force->newton_pair) eval<1,1,1,2>(ifrom, ito, thr);
else eval<1,1,0,2>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval<1,0,1,2>(ifrom, ito, thr);
else eval<1,0,0,2>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval<0,0,1,2>(ifrom, ito, thr);
else eval<0,0,0,2>(ifrom, ito, thr);
}
break;
default:
{
#if defined(_OPENMP)
#pragma omp master
#endif
error->all(FLERR,"unsupported eam/cd pair style variant");
}
}
thr->timer(Timer::PAIR);
reduce_thr(this, eflag, vflag, thr);
} // end of omp parallel region
}
template <int EVFLAG, int EFLAG, int NEWTON_PAIR, int CDEAMVERSION>
void PairEAMCDOMP::eval(int iifrom, int iito, ThrData * const thr)
{
int i,j,ii,jj,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double rsq,rhoip,rhojp,recip,phi;
int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0;
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
double * const rho_t = thr->get_rho();
double * const rhoB_t = thr->get_rhoB();
double * const D_values_t = thr->get_D_values();
const int tid = thr->get_tid();
const int nthreads = comm->nthreads;
const int * _noalias const type = atom->type;
const int nlocal = atom->nlocal;
const int nall = nlocal + atom->nghost;
double fxtmp,fytmp,fztmp;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
// Stage I
// Compute rho and rhoB at each local atom site.
// Additionally calculate the D_i values here if we are using the one-site formulation.
// For the two-site formulation we have to calculate the D values in an extra loop (Stage II).
for (ii = iifrom; ii < iito; ii++) {
i = ilist[ii];
xtmp = x[i].x;
ytmp = x[i].y;
ztmp = x[i].z;
itype = type[i];
jlist = firstneigh[i];
jnum = numneigh[i];
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
j &= NEIGHMASK;
delx = xtmp - x[j].x;
dely = ytmp - x[j].y;
delz = ztmp - x[j].z;
rsq = delx*delx + dely*dely + delz*delz;
if(rsq < cutforcesq) {
jtype = type[j];
double r = sqrt(rsq);
const EAMTableIndex index = radiusToTableIndex(r);
double localrho = RhoOfR(index, jtype, itype);
rho_t[i] += localrho;
if(jtype == speciesB) rhoB_t[i] += localrho;
if(NEWTON_PAIR || j < nlocal) {
localrho = RhoOfR(index, itype, jtype);
rho_t[j] += localrho;
if(itype == speciesB) rhoB_t[j] += localrho;
}
if(CDEAMVERSION == 1 && itype != jtype) {
// Note: if the i-j interaction is not concentration dependent (because either
// i or j are not species A or B) then its contribution to D_i and D_j should
// be ignored.
// This if-clause is only required for a ternary.
if((itype == speciesA && jtype == speciesB)
|| (jtype == speciesA && itype == speciesB)) {
double Phi_AB = PhiOfR(index, itype, jtype, 1.0 / r);
D_values_t[i] += Phi_AB;
if(NEWTON_PAIR || j < nlocal)
D_values_t[j] += Phi_AB;
}
}
}
}
}
// wait until all threads are done with computation
sync_threads();
// communicate and sum densities
if (NEWTON_PAIR) {
// reduce per thread density
thr->timer(Timer::PAIR);
data_reduce_thr(rho, nall, nthreads, 1, tid);
data_reduce_thr(rhoB, nall, nthreads, 1, tid);
if (CDEAMVERSION==1)
data_reduce_thr(D_values, nall, nthreads, 1, tid);
// wait until reduction is complete
sync_threads();
#if defined(_OPENMP)
#pragma omp master
#endif
{ communicationStage = 1;
comm->reverse_comm_pair(this); }
// wait until master thread is done with communication
sync_threads();
} else {
// reduce per thread density
thr->timer(Timer::PAIR);
data_reduce_thr(rho, nlocal, nthreads, 1, tid);
data_reduce_thr(rhoB, nlocal, nthreads, 1, tid);
if (CDEAMVERSION==1)
data_reduce_thr(D_values, nlocal, nthreads, 1, tid);
// wait until reduction is complete
sync_threads();
}
// fp = derivative of embedding energy at each atom
// phi = embedding energy at each atom
for (ii = iifrom; ii < iito; ii++) {
i = ilist[ii];
EAMTableIndex index = rhoToTableIndex(rho[i]);
fp[i] = FPrimeOfRho(index, type[i]);
if(EFLAG) {
phi = FofRho(index, type[i]);
e_tally_thr(this, i, i, nlocal, NEWTON_PAIR, phi, 0.0, thr);
}
}
// wait until all theads are done with computation
sync_threads();
// Communicate derivative of embedding function and densities
// and D_values (this for one-site formulation only).
#if defined(_OPENMP)
#pragma omp master
#endif
{ communicationStage = 2;
comm->forward_comm_pair(this); }
// wait until master thread is done with communication
sync_threads();
// The electron densities may not drop to zero because then the concentration would no longer be defined.
// But the concentration is not needed anyway if there is no interaction with another atom, which is the case
// if the electron density is exactly zero. That's why the following lines have been commented out.
//
//for(i = 0; i < nlocal + atom->nghost; i++) {
// if(rho[i] == 0 && (type[i] == speciesA || type[i] == speciesB))
// error->one(FLERR,"CD-EAM potential routine: Detected atom with zero electron density.");
//}
// Stage II
// This is only required for the original two-site formulation of the CD-EAM potential.
if(CDEAMVERSION == 2) {
// Compute intermediate value D_i for each atom.
for (ii = iifrom; ii < iito; ii++) {
i = ilist[ii];
xtmp = x[i].x;
ytmp = x[i].y;
ztmp = x[i].z;
itype = type[i];
jlist = firstneigh[i];
jnum = numneigh[i];
// This code line is required for ternary alloys.
if(itype != speciesA && itype != speciesB) continue;
double x_i = rhoB[i] / rho[i]; // Concentration at atom i.
for(jj = 0; jj < jnum; jj++) {
j = jlist[jj];
j &= NEIGHMASK;
jtype = type[j];
if(itype == jtype) continue;
// This code line is required for ternary alloys.
if(jtype != speciesA && jtype != speciesB) continue;
delx = xtmp - x[j].x;
dely = ytmp - x[j].y;
delz = ztmp - x[j].z;
rsq = delx*delx + dely*dely + delz*delz;
if(rsq < cutforcesq) {
double r = sqrt(rsq);
const EAMTableIndex index = radiusToTableIndex(r);
// The concentration independent part of the cross pair potential.
double Phi_AB = PhiOfR(index, itype, jtype, 1.0 / r);
// Average concentration of two sites
double x_ij = 0.5 * (x_i + rhoB[j]/rho[j]);
// Calculate derivative of h(x_ij) polynomial function.
double h_prime = evalHprime(x_ij);
D_values_t[i] += h_prime * Phi_AB / (2.0 * rho[i] * rho[i]);
if(NEWTON_PAIR || j < nlocal)
D_values_t[j] += h_prime * Phi_AB / (2.0 * rho[j] * rho[j]);
}
}
}
if (NEWTON_PAIR) {
thr->timer(Timer::PAIR);
data_reduce_thr(D_values, nall, nthreads, 1, tid);
// wait until reduction is complete
sync_threads();
#if defined(_OPENMP)
#pragma omp master
#endif
{ communicationStage = 3;
comm->reverse_comm_pair(this); }
// wait until master thread is done with communication
sync_threads();
} else {
thr->timer(Timer::PAIR);
data_reduce_thr(D_values, nlocal, nthreads, 1, tid);
// wait until reduction is complete
sync_threads();
}
#if defined(_OPENMP)
#pragma omp master
#endif
{ communicationStage = 4;
comm->forward_comm_pair(this); }
// wait until master thread is done with communication
sync_threads();
}
// Stage III
// Compute force acting on each atom.
for (ii = iifrom; ii < iito; ii++) {
i = ilist[ii];
xtmp = x[i].x;
ytmp = x[i].y;
ztmp = x[i].z;
itype = type[i];
fxtmp = fytmp = fztmp = 0.0;
jlist = firstneigh[i];
jnum = numneigh[i];
// Concentration at site i
double x_i = -1.0; // The value -1 indicates: no concentration dependence for all interactions of atom i.
// It will be replaced by the concentration at site i if atom i is either A or B.
double D_i, h_prime_i;
// This if-clause is only required for ternary alloys.
if((itype == speciesA || itype == speciesB) && rho[i] != 0.0) {
// Compute local concentration at site i.
x_i = rhoB[i]/rho[i];
ASSERT(x_i >= 0 && x_i<=1.0);
if(CDEAMVERSION == 1) {
// Calculate derivative of h(x_i) polynomial function.
h_prime_i = evalHprime(x_i);
D_i = D_values[i] * h_prime_i / (2.0 * rho[i] * rho[i]);
} else if(CDEAMVERSION == 2) {
D_i = D_values[i];
} else {
ASSERT(false);
}
}
for(jj = 0; jj < jnum; jj++) {
j = jlist[jj];
j &= NEIGHMASK;
delx = xtmp - x[j].x;
dely = ytmp - x[j].y;
delz = ztmp - x[j].z;
rsq = delx*delx + dely*dely + delz*delz;
if(rsq < cutforcesq) {
jtype = type[j];
double r = sqrt(rsq);
const EAMTableIndex index = radiusToTableIndex(r);
// rhoip = derivative of (density at atom j due to atom i)
// rhojp = derivative of (density at atom i due to atom j)
// psip needs both fp[i] and fp[j] terms since r_ij appears in two
// terms of embed eng: Fi(sum rho_ij) and Fj(sum rho_ji)
// hence embed' = Fi(sum rho_ij) rhojp + Fj(sum rho_ji) rhoip
rhoip = RhoPrimeOfR(index, itype, jtype);
rhojp = RhoPrimeOfR(index, jtype, itype);
fpair = fp[i]*rhojp + fp[j]*rhoip;
recip = 1.0/r;
double x_j = -1; // The value -1 indicates: no concentration dependence for this i-j pair
// because atom j is not of species A nor B.
// This code line is required for ternary alloy.
if(jtype == speciesA || jtype == speciesB) {
ASSERT(rho[i] != 0.0);
ASSERT(rho[j] != 0.0);
// Compute local concentration at site j.
x_j = rhoB[j]/rho[j];
ASSERT(x_j >= 0 && x_j<=1.0);
double D_j;
if(CDEAMVERSION == 1) {
// Calculate derivative of h(x_j) polynomial function.
double h_prime_j = evalHprime(x_j);
D_j = D_values[j] * h_prime_j / (2.0 * rho[j] * rho[j]);
} else if(CDEAMVERSION == 2) {
D_j = D_values[j];
} else {
ASSERT(false);
}
double t2 = -rhoB[j];
if(itype == speciesB) t2 += rho[j];
fpair += D_j * rhoip * t2;
}
// This if-clause is only required for a ternary alloy.
// Actually we don't need it at all because D_i should be zero anyway if
// atom i has no concentration dependent interactions (because it is not species A or B).
if(x_i != -1.0) {
double t1 = -rhoB[i];
if(jtype == speciesB) t1 += rho[i];
fpair += D_i * rhojp * t1;
}
double phip;
double phi = PhiOfR(index, itype, jtype, recip, phip);
if(itype == jtype || x_i == -1.0 || x_j == -1.0) {
// Case of no concentration dependence.
fpair += phip;
} else {
// We have a concentration dependence for the i-j interaction.
double h;
if(CDEAMVERSION == 1) {
// Calculate h(x_i) polynomial function.
double h_i = evalH(x_i);
// Calculate h(x_j) polynomial function.
double h_j = evalH(x_j);
h = 0.5 * (h_i + h_j);
} else if(CDEAMVERSION == 2) {
// Average concentration.
double x_ij = 0.5 * (x_i + x_j);
// Calculate h(x_ij) polynomial function.
h = evalH(x_ij);
} else {
ASSERT(false);
}
fpair += h * phip;
phi *= h;
}
// Divide by r_ij and negate to get forces from gradient.
fpair /= -r;
fxtmp += delx*fpair;
fytmp += dely*fpair;
fztmp += delz*fpair;
if(NEWTON_PAIR || j < nlocal) {
f[j].x -= delx*fpair;
f[j].y -= dely*fpair;
f[j].z -= delz*fpair;
}
if(EFLAG) evdwl = phi;
if(EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR,evdwl,0.0,
fpair,delx,dely,delz,thr);
}
}
f[i].x += fxtmp;
f[i].y += fytmp;
f[i].z += fztmp;
}
}
/* ---------------------------------------------------------------------- */
double PairEAMCDOMP::memory_usage()
{
double bytes = memory_usage_thr();
bytes += PairEAMCD::memory_usage();
return bytes;
}

65
src/USER-OMP/pair_eam_cd_omp.h
View File

@ -1,65 +0,0 @@
/* -*- 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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(eam/cd/omp,PairEAMCD_OneSiteOMP)
PairStyle(eam/cd/old/omp,PairEAMCD_TwoSiteOMP)
#else
#ifndef LMP_PAIR_EAM_CD_OMP_H
#define LMP_PAIR_EAM_CD_OMP_H
#include "pair_eam_cd.h"
#include "thr_omp.h"
namespace LAMMPS_NS {
class PairEAMCDOMP : public PairEAMCD, public ThrOMP {
public:
PairEAMCDOMP(class LAMMPS *, int);
virtual void compute(int, int);
virtual double memory_usage();
private:
template <int EVFLAG, int EFLAG, int NEWTON_PAIR, int CDEAMVERSION>
void eval(int iifrom, int iito, ThrData * const thr);
};
/// The one-site concentration formulation of CD-EAM.
class PairEAMCD_OneSiteOMP : public PairEAMCDOMP
{
public:
/// Constructor.
PairEAMCD_OneSiteOMP(class LAMMPS* lmp) : PairEAM(lmp), PairEAMCDOMP(lmp, 1) {}
};
/// The two-site concentration formulation of CD-EAM.
class PairEAMCD_TwoSiteOMP : public PairEAMCDOMP
{
public:
/// Constructor.
PairEAMCD_TwoSiteOMP(class LAMMPS* lmp) : PairEAM(lmp), PairEAMCDOMP(lmp, 2) {}
};
}
#endif
#endif

10
src/USER-OMP/pair_tersoff_zbl_omp.cpp
View File

@ -88,7 +88,7 @@ void PairTersoffZBLOMP::read_file(char *file)
memory->sfree(params);
params = NULL;
nparams = 0;
nparams = maxparam = 0;
// open file on proc 0
@ -204,8 +204,7 @@ void PairTersoffZBLOMP::read_file(char *file)
params[nparams].powermint = int(params[nparams].powerm);
if (
params[nparams].c < 0.0 ||
if (params[nparams].c < 0.0 ||
params[nparams].d < 0.0 ||
params[nparams].powern < 0.0 ||
params[nparams].beta < 0.0 ||
@ -214,6 +213,7 @@ void PairTersoffZBLOMP::read_file(char *file)
params[nparams].bigr < 0.0 ||
params[nparams].bigd < 0.0 ||
params[nparams].bigd > params[nparams].bigr ||
params[nparams].lam1 < 0.0 ||
params[nparams].biga < 0.0 ||
params[nparams].powerm - params[nparams].powermint != 0.0 ||
(params[nparams].powermint != 3 &&
@ -287,8 +287,8 @@ void PairTersoffZBLOMP::repulsive(Param *param, double rsq, double &fforce,
0.9423*0.5099*exp(-0.9423*r_ov_a) -
0.4029*0.2802*exp(-0.4029*r_ov_a) -
0.2016*0.02817*exp(-0.2016*r_ov_a));
double fforce_ZBL = premult*-rsq* phi + premult/r*dphi;
double eng_ZBL = premult/r*phi;
double fforce_ZBL = premult*-phi/rsq + premult*dphi/r;
double eng_ZBL = premult*(1.0/r)*phi;
// combine two parts with smoothing by Fermi-like function

18
unittest/force-styles/CMakeLists.txt
View File

@ -8,7 +8,12 @@ endif()
set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR}/tests)
add_library(style_tests STATIC yaml_writer.cpp error_stats.cpp test_config_reader.cpp test_main.cpp)
target_compile_definitions(style_tests PRIVATE TEST_INPUT_FOLDER=${TEST_INPUT_FOLDER})
target_link_libraries(style_tests PUBLIC GTest::GTest GTest::GMock MPI::MPI_CXX Yaml::Yaml)
target_link_libraries(style_tests PUBLIC GTest::GTest GTest::GMock Yaml::Yaml)
if(BUILD_MPI)
target_link_libraries(style_tests PUBLIC MPI::MPI_CXX)
else()
target_link_libraries(style_tests PUBLIC mpi_stubs)
endif()
# pair style tester
add_executable(pair_style pair_style.cpp)
@ -22,7 +27,7 @@ foreach(TEST ${MOL_PAIR_TESTS})
WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
endforeach()
# tests for atomic systems and related pair styles
# tests for metal-like atomic systems and related pair styles
file(GLOB ATOMIC_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/atomic-pair-*.yaml)
foreach(TEST ${ATOMIC_PAIR_TESTS})
string(REGEX REPLACE "^.*atomic-pair-(.*)\.yaml" "AtomicPairStyle:\\1" TNAME ${TEST})
@ -31,6 +36,15 @@ foreach(TEST ${ATOMIC_PAIR_TESTS})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
endforeach()
# tests for Si-like manybody systems and related pair styles
file(GLOB MANYBODY_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/manybody-pair-*.yaml)
foreach(TEST ${MANYBODY_PAIR_TESTS})
string(REGEX REPLACE "^.*manybody-pair-(.*)\.yaml" "ManybodyPairStyle:\\1" TNAME ${TEST})
add_test(NAME ${TNAME} COMMAND pair_style ${TEST}
WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
endforeach()
# bond style tester
add_executable(bond_style bond_style.cpp)
target_link_libraries(bond_style PRIVATE lammps style_tests)

1
unittest/force-styles/bond_style.cpp
View File

@ -771,7 +771,6 @@ TEST(BondStyle, single) {
}
// gather some information and skip if unsupported
int ntypes = lmp->atom->ntypes;
int nbondtypes = lmp->atom->nbondtypes;
int molecular = lmp->atom->molecular;
if (molecular != 1) {

277
unittest/force-styles/pair_style.cpp
View File

@ -449,69 +449,73 @@ TEST(PairStyle, plain) {
lmp = init_lammps(argc,argv,test_config,false);
if (!verbose) ::testing::internal::GetCapturedStdout();
f=lmp->atom->f;
tag=lmp->atom->tag;
stats.reset();
for (int i=0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
// skip over these tests if newton pair is forced to be on
if (lmp->force->newton_pair == 0) {
f=lmp->atom->f;
tag=lmp->atom->tag;
stats.reset();
for (int i=0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats)
std::cerr << "init_forces stats, newton off:" << stats << std::endl;
pair = lmp->force->pair;
stress = pair->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 3*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 3*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 3*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 3*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 3*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 3*epsilon);
if (print_stats)
std::cerr << "init_stress stats, newton off:" << stats << std::endl;
stats.reset();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
if (print_stats)
std::cerr << "init_energy stats, newton off:" << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
stress = pair->virial;
stats.reset();
for (int i=0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5*epsilon);
}
if (print_stats)
std::cerr << "run_forces stats, newton off:" << stats << std::endl;
stress = pair->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
if (print_stats)
std::cerr << "run_stress stats, newton off:" << stats << std::endl;
stats.reset();
id = lmp->modify->find_compute("sum");
energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl+pair->eng_coul),energy, epsilon);
if (print_stats)
std::cerr << "run_energy stats, newton off:" << stats << std::endl;
}
if (print_stats)
std::cerr << "init_forces stats, newton off:" << stats << std::endl;
pair = lmp->force->pair;
stress = pair->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 3*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 3*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 3*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 3*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 3*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 3*epsilon);
if (print_stats)
std::cerr << "init_stress stats, newton off:" << stats << std::endl;
stats.reset();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
if (print_stats)
std::cerr << "init_energy stats, newton off:" << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
stress = pair->virial;
stats.reset();
for (int i=0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5*epsilon);
}
if (print_stats)
std::cerr << "run_forces stats, newton off:" << stats << std::endl;
stress = pair->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
if (print_stats)
std::cerr << "run_stress stats, newton off:" << stats << std::endl;
stats.reset();
id = lmp->modify->find_compute("sum");
energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl+pair->eng_coul),energy, epsilon);
if (print_stats)
std::cerr << "run_energy stats, newton off:" << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config);
@ -641,6 +645,7 @@ TEST(PairStyle, omp) {
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
if (!lmp) {
std::cerr << "One or more prerequisite styles with /omp suffix\n"
@ -734,69 +739,72 @@ TEST(PairStyle, omp) {
lmp = init_lammps(argc,argv,test_config,false);
if (!verbose) ::testing::internal::GetCapturedStdout();
f=lmp->atom->f;
tag=lmp->atom->tag;
stats.reset();
for (int i=0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
// skip over these tests if newton pair is forced to be on
if (lmp->force->newton_pair == 0) {
f=lmp->atom->f;
tag=lmp->atom->tag;
stats.reset();
for (int i=0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats)
std::cerr << "init_forces stats, newton off:" << stats << std::endl;
pair = lmp->force->pair;
stress = pair->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10*epsilon);
if (print_stats)
std::cerr << "init_stress stats, newton off:" << stats << std::endl;
stats.reset();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
if (print_stats)
std::cerr << "init_energy stats, newton off:" << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
stats.reset();
for (int i=0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5*epsilon);
}
if (print_stats)
std::cerr << "run_forces stats, newton off:" << stats << std::endl;
stress = pair->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10*epsilon);
if (print_stats)
std::cerr << "run_stress stats, newton off:" << stats << std::endl;
stats.reset();
id = lmp->modify->find_compute("sum");
energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl+pair->eng_coul),energy, epsilon);
if (print_stats)
std::cerr << "run_energy stats, newton off:" << stats << std::endl;
}
if (print_stats)
std::cerr << "init_forces stats, newton off:" << stats << std::endl;
pair = lmp->force->pair;
stress = pair->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10*epsilon);
if (print_stats)
std::cerr << "init_stress stats, newton off:" << stats << std::endl;
stats.reset();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
if (print_stats)
std::cerr << "init_energy stats, newton off:" << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
stats.reset();
for (int i=0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5*epsilon);
}
if (print_stats)
std::cerr << "run_forces stats, newton off:" << stats << std::endl;
stress = pair->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10*epsilon);
if (print_stats)
std::cerr << "run_stress stats, newton off:" << stats << std::endl;
stats.reset();
id = lmp->modify->find_compute("sum");
energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl+pair->eng_coul),energy, epsilon);
if (print_stats)
std::cerr << "run_energy stats, newton off:" << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp,test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
@ -810,10 +818,10 @@ TEST(PairStyle, intel) {
char **argv = (char **)args;
int argc = sizeof(args)/sizeof(char *);
if (!verbose) ::testing::internal::CaptureStdout();
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc,argv,test_config);
std::string output;
if (!verbose) output = ::testing::internal::GetCapturedStdout();
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
if (!lmp) {
std::cerr << "One or more prerequisite styles with /intel suffix\n"
@ -825,8 +833,16 @@ TEST(PairStyle, intel) {
GTEST_SKIP();
}
if (test_config.pair_style == "rebo") {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp,test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
std::cerr << "Skipping pair style rebo/intel\n";
GTEST_SKIP();
}
// relax error a bit for USER-INTEL package
double epsilon = 5.0*test_config.epsilon;
double epsilon = 7.5*test_config.epsilon;
// we need to relax the epsilon a LOT for tests using long-range
// coulomb with tabulation. seems more like mixed precision or a bug
@ -908,6 +924,11 @@ TEST(PairStyle, intel) {
double energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
// rebo family of pair styles will have a large error in per-atom energy for USER-INTEL
if (test_config.pair_style.find("rebo") != std::string::npos)
epsilon *= 100000.0;
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl+pair->eng_coul),energy, epsilon);
if (print_stats)
std::cerr << "run_energy stats:" << stats << std::endl;

2
unittest/force-styles/tests/angle-zero.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Mon May 18 18:18:26 202
epsilon: 1e-14
epsilon: 1.0e-14
prerequisites: ! |
atom full
angle zero

89
unittest/force-styles/tests/atomic-pair-adp.yaml Normal file
View File

@ -0,0 +1,89 @@
---
lammps_version: 5 May 2020
date_generated: Tue May 26 18:05:10 202
epsilon: 5.0e-13
prerequisites: ! |
pair adp
pre_commands: ! ""
post_commands: ! ""
input_file: in.metal
pair_style: adp
pair_coeff: ! |
* * AlCu.adp Al Cu
extract: ! ""
natoms: 32
init_vdwl: -96.3621905354495
init_coul: 0
init_stress: ! |2-
1.0950940963019309e+02 9.8793143617200286e+01 8.2868514028589203e+01 4.4674243524583641e+00 -1.6359979177752422e+00 3.1824061950082316e+00
init_forces: ! |2
1 2.6418556012240524e+00 3.0791110120727834e+00 -4.3456214378906044e-01
2 -1.2141845894013787e+00 -1.6357864402684945e+00 9.8797759298830901e-01
3 -2.5754585792526252e-01 1.9004324101935111e+00 -5.7788457649458524e-01
4 1.2215481704788278e-01 -4.8576918398407010e-01 -1.9299014100870855e+00
5 -8.1727258278999071e-01 4.5832448973069297e+00 1.2611240957594481e+00
6 1.4635484515168800e+00 3.3535268222650072e+00 1.2576763798236709e-01
7 -1.4488054805439372e+00 2.9651178960391880e+00 6.4858435580248630e-01
8 -1.3770073607813824e+00 -1.5703153898762934e+00 3.3102239898170727e-01
9 -1.3697614207094917e+00 -2.2764220743553989e+00 -2.0310472165159137e+00
10 -4.9802855878506413e-01 -7.6763046573537241e-01 -2.9361965034325213e+00
11 -1.4230052677849754e+00 -5.0334859786147721e+00 2.8633312080499653e+00
12 -1.2106526197639287e+00 -3.0856321145554388e+00 5.1256612481593822e-01
13 7.8581642020687426e-01 1.0242142380756333e-01 -1.0380200691043213e+00
14 1.4047063541049598e+00 2.4026617055765678e-01 1.2109818633912310e+00
15 -1.1690767391691688e+00 9.4066356394858985e-01 -1.5653707286463201e+00
16 4.2254765660007410e+00 -3.4672026225176471e+00 1.6342523174158279e+00
17 2.1343541245137030e+00 4.9430135580079071e+00 1.1900581236812249e+00
18 -4.2337122974188954e+00 -1.3525510756568251e+00 -1.5575745101497862e+00
19 -3.1543746354852455e+00 -2.5620907532907506e+00 3.6408570868350071e-01
20 3.8637992201883486e-01 1.0619428905966560e-01 -8.0546718010180995e-01
21 2.7369023483518196e+00 3.0915007072198715e+00 9.1269055562841117e-01
22 1.6989958841939415e-01 -2.8093680327172268e+00 -8.3168495193076331e-01
23 1.2348249856632112e+00 1.2864017252777045e+00 -2.8129726341997441e+00
24 3.3579423586745953e+00 2.1120501164465693e+00 2.5290197681570179e+00
25 2.6074130223214920e+00 5.3982471417457190e-01 -1.5085445988708297e+00
26 -1.2888296180198777e+00 -2.4575650778301750e+00 3.2508326993677845e+00
27 -5.9891527786658016e-01 -1.9133108276730251e+00 -1.6067572074939560e+00
28 8.5820468629457602e-01 1.5139451363119676e+00 1.9835666715849922e+00
29 5.0935904713279445e-01 3.5669579148382082e+00 -7.4244727417423911e-02
30 -1.0514674962209756e+00 4.6022227597482734e-01 -1.6698279858900587e+00
31 -1.4488194920959718e+00 -3.1789190528067137e+00 2.9594105842256515e+00
32 -2.0773789987296838e+00 -2.1888455436203138e+00 -1.3852152623916831e+00
run_vdwl: -97.2840335101252
run_coul: 0
run_stress: ! |2-
1.0925403884890126e+02 1.0018439642388212e+02 8.3068253121729811e+01 4.5993272946160433e+00 -1.7799394161194859e+00 2.9390998409508358e+00
run_forces: ! |2
1 2.4064978281383116e+00 2.8310326936438877e+00 -3.5810016705697367e-01
2 -1.1261310132338069e+00 -1.5312320923043055e+00 9.6952704543098811e-01
3 -2.4650555117225181e-01 1.8315233906328920e+00 -5.7634113367450002e-01
4 1.2242282478350608e-01 -4.3211338579366498e-01 -1.8416879128899488e+00
5 -7.0953596594993995e-01 4.3872501528819772e+00 1.2198764107921147e+00
6 1.4355778194846196e+00 3.1230427942640886e+00 1.0460063095047266e-01
7 -1.3416390203108872e+00 2.8948917966566108e+00 5.2646849990322797e-01
8 -1.4007930720394097e+00 -1.5230294132832771e+00 3.4579502678166296e-01
9 -1.2622837538049017e+00 -2.2231298677487961e+00 -2.0045399334221412e+00
10 -4.3913922697311669e-01 -9.0840973588166463e-01 -2.8218327626483251e+00
11 -1.3147642860228517e+00 -4.8236401147771337e+00 2.6871309117513680e+00
12 -1.0957379311264326e+00 -2.9278906379066498e+00 4.6929334188560934e-01
13 6.7249226506672344e-01 1.1483409210433106e-01 -9.6784482414126272e-01
14 1.4106438235859298e+00 3.6819359106125810e-01 1.1836433781724227e+00
15 -1.0871174078364445e+00 8.4370127310773335e-01 -1.4801691474240857e+00
16 3.8907862703737037e+00 -3.3139955888245916e+00 1.5672229237406345e+00
17 2.1444955824270222e+00 4.8533155990282646e+00 1.0545502443590111e+00
18 -4.0554294388745866e+00 -1.3079577852355624e+00 -1.5174362521234366e+00
19 -3.0072194753444514e+00 -2.4667032104263260e+00 3.5614927986445716e-01
20 3.5586969111907174e-01 1.4473797586761281e-01 -8.3789376744459909e-01
21 2.6413106532436315e+00 2.9469445429824588e+00 8.5617991697448781e-01
22 2.2100391009224801e-01 -2.6566634187479758e+00 -8.0101369565518421e-01
23 1.1776903128486964e+00 1.3203050720866989e+00 -2.6493524059502667e+00
24 3.1945792941270805e+00 2.0791083868152311e+00 2.4754363069038008e+00
25 2.4537864834143148e+00 5.5354561408985292e-01 -1.4374704915688303e+00
26 -1.2204586684158216e+00 -2.3600757011587330e+00 3.1427413394695853e+00
27 -5.5338014379062539e-01 -1.9087190309620143e+00 -1.5736095755530599e+00
28 7.8017213821606735e-01 1.4703377685237793e+00 1.9909979967943472e+00
29 4.4948816191724444e-01 3.3942012039423943e+00 3.4685365598763132e-03
30 -1.0472698350323018e+00 4.0806056721724765e-01 -1.6032550490562876e+00
31 -1.4002064035600614e+00 -3.0959067091238390e+00 2.8187227270565738e+00
32 -2.0492058653502760e+00 -2.0855598227317866e+00 -1.3012573987817382e+00
...

91
unittest/force-styles/tests/atomic-pair-atm.yaml Normal file
View File

@ -0,0 +1,91 @@
---
lammps_version: 5 May 2020
date_generated: Tue May 26 18:19:54 202
epsilon: 5.0e-12
prerequisites: ! |
pair atm
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.metal
pair_style: atm 12.0 5.0
pair_coeff: ! |
* * * 25.0
extract: ! ""
natoms: 32
init_vdwl: 4.29790007480121
init_coul: 0
init_stress: ! |2-
1.2907320878711678e+01 1.2784310537300177e+01 1.2989469257199106e+01 3.2388109042463260e-02 4.8727763023580862e-03 -4.0982848248419549e-03
init_forces: ! |2
1 3.5581409515979601e-02 6.6170603930536254e-02 -1.9657602591644043e-02
2 -4.0181790045265731e-02 -2.0892933124588189e-02 4.3515647665365753e-02
3 -5.2873801996566078e-02 1.9415917918634595e-01 -3.9730705882249660e-02
4 4.3221201173691610e-02 -5.3912532143246582e-03 -3.2281153069682836e-02
5 -1.8387318177822624e-02 8.7317610234375787e-02 2.7969018153540259e-02
6 2.6185663882376260e-02 3.5171102644862277e-02 -5.1219375613743021e-03
7 -3.1490819881942640e-02 6.5956101386308016e-02 6.8677867158615392e-03
8 -1.9771689987523610e-02 -3.7594921850371769e-02 -8.4307495282797650e-03
9 4.7919820371530121e-04 -5.9529779739449271e-02 4.5230340595518318e-03
10 -3.8804555986763328e-02 -4.6922196051675163e-02 -1.0797129016352182e-01
11 -3.2826076903999080e-02 -7.5503308259920576e-02 1.1970705076231533e-02
12 -2.4613812864747092e-02 -6.7239447290304469e-02 -9.0121820237178494e-03
13 2.7089300794964806e-03 -1.4528071587921704e-02 -2.7347662355917620e-02
14 2.7986260739369110e-02 -6.5461527447112561e-02 7.5534446982419956e-02
15 1.9271005231787620e-03 7.2359472904105380e-03 -3.0781693569678650e-02
16 1.1687070682628822e-01 -6.4312104712192772e-02 2.1309553149323875e-02
17 1.0888534531464095e-02 1.0454723570267324e-01 3.5614863964300483e-02
18 -9.1983745551187018e-02 3.5982768868181726e-02 -6.5770192983863413e-02
19 -9.7745812634025681e-02 -2.8662838433594975e-02 4.2884191392092347e-02
20 6.6929579981924369e-03 -1.1324028905164241e-03 1.4621781626674010e-02
21 9.8648813214533046e-02 3.7753727846415210e-02 -2.4132398124233179e-02
22 7.8439198831445310e-03 -6.0335873260805896e-02 1.9437161621838246e-02
23 4.6614292744932499e-02 1.1857041206603151e-01 -3.3964248081929875e-02
24 7.7454114924576462e-02 5.7378617647303773e-02 5.6931300289059149e-02
25 6.9887613104710547e-02 -4.2398102358800677e-02 -3.5028752068428398e-02
26 -1.6224830127918644e-02 -1.1761564791910283e-01 1.0092892057253366e-01
27 1.4972600768275168e-02 2.8960710760345877e-02 1.1372156522297028e-02
28 8.8185313442822003e-02 2.8854403352889186e-03 4.1475457222057879e-02
29 -1.5664166042089471e-02 4.4232213894541059e-02 -5.4316410243832438e-03
30 -5.4737231063771909e-02 -7.4768574267284921e-04 -7.9319198647640782e-02
31 -1.6935816002065361e-02 -1.0547543496314456e-01 5.0982604012348082e-02
32 -1.2390716429105794e-01 -7.2578142947119742e-02 -4.1957221348949782e-02
run_vdwl: 4.29678520905175
run_coul: 0
run_stress: ! |2-
1.2902501676629520e+01 1.2783007042632454e+01 1.2985558162203775e+01 3.1902451318206584e-02 4.9692682027741341e-03 -4.5841675964141118e-03
run_forces: ! |2
1 3.3734691997181203e-02 6.5926666157357816e-02 -2.0212661794738487e-02
2 -4.0243038944484999e-02 -2.0489733787140557e-02 4.3944476008022572e-02
3 -5.2124466923619217e-02 1.9244290660437285e-01 -4.0102595899321400e-02
4 4.3912830867371563e-02 -5.0564625615345709e-03 -3.2091995790436166e-02
5 -1.8276949365810320e-02 8.6512717045277576e-02 2.8791766737910139e-02
6 2.6660132934969657e-02 3.4027933791671121e-02 -6.0675731973441971e-03
7 -3.1808400382727343e-02 6.6249693662560338e-02 5.5345909483010495e-03
8 -2.0612413489651919e-02 -3.7877790722024657e-02 -8.5691734712158591e-03
9 1.2263382774671270e-03 -5.9895799055484623e-02 4.0588659240649401e-03
10 -3.7440753216426176e-02 -4.6456691559416383e-02 -1.0636399332268090e-01
11 -3.2661856092849051e-02 -7.5500387920977463e-02 1.1885632033435473e-02
12 -2.3166162640220526e-02 -6.6740696046220585e-02 -9.2808128163209339e-03
13 1.7535325333773860e-03 -1.4604621599631754e-02 -2.7610891988407594e-02
14 2.8149735580433134e-02 -6.3563214206855748e-02 7.4492378499084966e-02
15 2.4305838534998442e-03 7.1135700954773600e-03 -3.0207324091680986e-02
16 1.1449426216077799e-01 -6.3461697505436884e-02 2.0756074304336219e-02
17 1.1714556130218040e-02 1.0446430266193403e-01 3.6365861543390894e-02
18 -9.2367659037495664e-02 3.6774544203677408e-02 -6.6049192627083544e-02
19 -9.7706710589851697e-02 -2.9443191787610248e-02 4.2123682373641815e-02
20 5.8042341223428712e-03 -1.2104389541143005e-03 1.4565283993158821e-02
21 9.7577971934171351e-02 3.6678603760412057e-02 -2.4126944368435588e-02
22 8.4457546203480730e-03 -5.9921078808321059e-02 2.0335050625926256e-02
23 4.7688299465539027e-02 1.1877198168582574e-01 -3.2379193036300082e-02
24 7.7970150423267132e-02 5.7667199610007810e-02 5.7146883072702444e-02
25 7.0271860854181273e-02 -4.2706597092193072e-02 -3.4975460737548668e-02
26 -1.5841314381102450e-02 -1.1690659586025803e-01 1.0077570722559201e-01
27 1.5231359666175337e-02 2.9284322474196281e-02 1.0711563735310445e-02
28 8.8436437677884325e-02 3.5038915629166797e-03 4.1361615934702271e-02
29 -1.6414684901000294e-02 4.4551861225322273e-02 -4.6093104191993100e-03
30 -5.5028163808135369e-02 -1.3942838232525647e-03 -7.8635287340677290e-02
31 -1.7126389022898446e-02 -1.0598042766439184e-01 5.0743125098716896e-02
32 -1.2468377030293323e-01 -7.2760485586144660e-02 -4.2310147156906106e-02
...

90
unittest/force-styles/tests/atomic-pair-eam_cd.yaml Normal file
View File

@ -0,0 +1,90 @@
---
lammps_version: 5 May 2020
date_generated: Tue May 26 20:03:05 202
epsilon: 5e-12
prerequisites: ! |
pair eam/cd
pre_commands: ! ""
post_commands: ! |
change_box all x final 0 10 y final 0 10 z final 0 10
input_file: in.metal
pair_style: eam/cd
pair_coeff: ! |
* * FeCr.cdeam Fe Cr
extract: ! ""
natoms: 32
init_vdwl: -77.4194811493259
init_coul: 0
init_stress: ! |2-
2.9506366554526057e+01 2.9183156291462467e+01 2.2317338076293908e+01 7.8583791220531909e+00 -9.3405164902515037e-01 8.4666514895851674e-01
init_forces: ! |2
8 -2.4869435740552553e-01 -1.5298234036351193e+00 -5.6136782868493929e-01
11 -7.8479707378783470e-01 -6.2993144003952650e-01 6.3942912806742538e-02
13 5.1991737344816569e-01 6.7753655352037012e-01 -4.2253607965493278e-01
18 -3.9298044850749392e+00 -1.5616705686457237e+00 -1.9169690454319406e+00
29 1.4880693724627443e+00 3.4962901394738459e+00 -3.6870129713529731e-01
4 4.2543046025430409e-01 -9.7237717899675247e-01 -9.7112607187150968e-01
9 -4.2108161421119106e-01 -2.9949246698097637e-01 -9.3932212660285425e-02
15 -7.7157402671072195e-01 1.5433523699023526e+00 -1.1154686038399619e+00
22 -2.8479665623063127e-01 -2.0662756239881088e+00 8.5531412410115235e-02
25 2.5703560958845761e+00 1.5017045624035867e+00 -1.2891287546837082e-01
3 -9.4232987410053415e-01 1.1082132149610051e+00 -6.0528613124462960e-01
10 -2.8152383871264947e-01 -1.1137434307914110e-01 -7.1867606993919331e-01
16 2.3792194263108479e+00 -1.1517250843115308e+00 -8.5608007405620912e-01
21 1.5557741490667962e+00 1.8190718432784665e+00 1.1512890981095971e+00
26 -1.5195238476052606e+00 -1.6777841889809055e+00 1.0403478088066254e+00
7 -1.1000745798633114e+00 1.2927057431364277e+00 -5.4805856173194900e-01
12 1.6023499560633787e+00 -9.5043452748253199e-01 -5.8226183937413556e-01
17 4.6467342830101427e-01 1.9805101621906501e-01 9.4641157980653201e-01
30 -4.8386802956274799e-01 6.7845093285518510e-01 -7.2822185494105651e-01
2 -9.3562102233278960e-02 -2.0977652324515267e-01 5.1464533928502443e-01
19 -2.4665950272560591e+00 -3.1433327291758499e+00 3.7009700107251525e-01
24 4.6118802386737405e+00 2.0928298665322882e+00 2.3386437310926214e+00
27 1.9709040039987280e-01 3.7130939148074776e-01 7.8317006742477602e-02
6 -5.6200074403259270e-01 6.4688841767185601e-01 -5.0452500733301775e-01
20 5.4305126854535335e-01 -4.8099876642087785e-01 3.1812577373055106e-01
31 -8.5629870279800413e-01 -1.3626475979016444e+00 2.4555267483126282e+00
5 -7.4535085385239097e-01 5.6462642558947163e-01 5.0796479526966876e-01
28 -3.6511047426411991e-01 2.5754364039640887e-01 1.2582168570354349e-01
32 -2.6135587355983043e+00 -1.5330500443455732e+00 -6.7557011932914857e-01
1 3.7884586394600017e-01 -1.7372479601338930e-02 -2.2874857959711478e-01
14 4.9549568226318896e-01 -4.1181460409607018e-01 1.3866568249615758e+00
23 1.2383913076801136e+00 1.8613074535057481e+00 -3.5687946581652624e-01
run_vdwl: -77.65496555698
run_coul: 0
run_stress: ! |2-
2.8585743222299783e+01 2.8300763599883620e+01 2.1800410375921810e+01 7.4500400291680950e+00 -1.0636039604288940e+00 8.4740666819864296e-01
run_forces: ! |2
8 -2.7151053004591208e-01 -1.5287399675025755e+00 -5.4534089864381885e-01
11 -7.6679766845686814e-01 -6.3322365651311130e-01 4.7728049772552503e-02
13 5.0939531182086928e-01 6.8413494991310242e-01 -4.2098815476105311e-01
18 -3.6892936686513820e+00 -1.4556828938869788e+00 -1.8103278324839420e+00
29 1.3407876110200074e+00 3.3111406589372017e+00 -3.3732975630652123e-01
4 4.0807816914053147e-01 -9.4566550283660311e-01 -9.5348608946481239e-01
9 -4.1823699825935307e-01 -3.0754071802614963e-01 -1.1183696132595670e-01
15 -7.2508155408548902e-01 1.5144677531296626e+00 -1.0864955300224399e+00
22 -2.2054525313872317e-01 -1.9984312218234146e+00 7.1900794989121525e-02
25 2.4910528464915269e+00 1.4658890698067975e+00 -1.3869148162687062e-01
3 -9.4063283702315814e-01 1.0775755551349597e+00 -5.9775647301115542e-01
10 -2.5002184738752448e-01 -1.0198477234944650e-01 -6.6684588027858072e-01
16 2.2898405388879040e+00 -1.1378953314614961e+00 -8.4272711131861044e-01
21 1.4790878931837190e+00 1.7136887929621036e+00 1.1269633038157936e+00
26 -1.4106451720861932e+00 -1.5618537601149505e+00 9.7574227521752288e-01
7 -1.0741108869644040e+00 1.2831430885766124e+00 -5.4667017037232546e-01
12 1.5816856488010231e+00 -9.1902882640923744e-01 -5.6535909175480059e-01
17 4.7161383076462332e-01 1.9565174525684229e-01 9.3819195032752134e-01
30 -4.5762456300468696e-01 6.6407205464735841e-01 -6.9428727830465098e-01
2 -8.5490517434075847e-02 -2.1659172685616215e-01 5.0142370520318835e-01
19 -2.3085159711941969e+00 -2.9612141261464395e+00 3.7188702337674601e-01
24 4.2941840668820070e+00 1.9468832898802828e+00 2.2380972699887196e+00
27 2.0890840531702448e-01 3.5786474239715432e-01 6.2130307644364287e-02
6 -5.5245666180980457e-01 6.4138882034278044e-01 -4.8007835354561723e-01
20 5.3179718158105560e-01 -4.7602396117212981e-01 3.0623145836571120e-01
31 -8.1236514734795273e-01 -1.3407493053805772e+00 2.3754011704155875e+00
5 -7.2493198432645400e-01 5.4807444983935638e-01 4.8889246609771136e-01
28 -3.7176754911744125e-01 2.5654240520686689e-01 1.3306741973778954e-01
32 -2.5983287754819857e+00 -1.4915067587850344e+00 -6.6646013114343972e-01
1 3.4169448683529990e-01 -3.1004791972686529e-02 -2.4769580345365880e-01
14 5.0573882893138455e-01 -3.8622187936633440e-01 1.3985322998607304e+00
23 1.2244927661586273e+00 1.8328418245722449e+00 -3.2381249699480508e-01
...

90
unittest/force-styles/tests/atomic-pair-eim.yaml Normal file
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@ -0,0 +1,90 @@
---
lammps_version: 5 May 2020
date_generated: Tue May 26 21:02:07 202
epsilon: 5.0e-12
prerequisites: ! |
pair eim
pre_commands: ! ""
post_commands: ! |
change_box all x final 0 12 y final 0 12 z final 0 12
input_file: in.metal
pair_style: eim
pair_coeff: ! |
* * Na Li ffield.eim Li Na
extract: ! ""
natoms: 32
init_vdwl: 156.973813987572
init_coul: 0
init_stress: ! |2-
3.9849889936779880e+02 3.9964339700077471e+02 4.2394135449088486e+02 1.1463564258428973e+00 -1.0274413432821488e+01 -1.2970065269285907e+01
init_forces: ! |2
8 -2.8632005169579426e+00 -1.6766282379761009e+01 -8.1471344951824900e+00
10 -4.8546946398502202e+00 -1.3790722326676514e+00 -1.3182700977635438e+01
11 -1.0981906235035666e+01 -5.1015254568696760e+00 -2.5796201204013713e+00
13 1.5877127067226078e+00 1.9219788099814936e+00 -1.1898492474856633e+01
15 -2.6043922776971544e+00 5.3413920818526606e+00 -1.0199039019525202e+01
16 9.7874817215382581e+00 -1.5640930463156417e+00 -6.6704345097904190e+00
18 -1.8781447727003574e+01 -6.6630071844661121e+00 -1.0192218659089560e+01
19 -8.3573166826006791e+00 -1.7180346896228524e+01 1.1259223718469038e+00
22 1.3536487384998078e-01 -1.8377174710391476e+01 -3.4375187701989057e-01
24 1.1702112629407399e+01 -2.4848776724901764e+00 8.8024800077902068e+00
26 -8.1949807620733015e+00 -4.8970960289285559e+00 7.5536629924560534e+00
27 -8.4464677543434741e-01 2.7187496116070875e+00 4.1344397017621617e+00
28 -8.6900542631052939e+00 4.9817111409224157e+00 2.1532978415328961e+00
29 -9.2375710858498161e-01 9.8618185495357658e+00 -1.1746348549053547e-01
30 -4.4268691057672088e-01 1.8614184084637593e+00 -3.0635131466682086e+00
31 3.1796191004214864e+00 -2.9038638862283421e+00 1.3534160908852291e+01
32 -1.5023162437974118e+01 -1.0281185077172976e+00 1.4167924044403386e+00
4 9.3349085217471437e+00 -1.2787267197039046e+01 -7.6473646661322343e+00
9 3.4234677991506528e+00 -2.2025093327039980e-01 -9.0172545500186239e+00
12 1.1263174501949301e+01 1.3836384497831720e+00 -6.2834767763588353e+00
20 1.1686413089339482e+01 -6.7833853951212770e+00 5.1663329889591179e+00
25 2.0519654777845975e+01 7.3223829469595536e+00 3.2684335271918572e+00
3 -1.1101970578199474e+01 1.6991567119823866e+01 -4.2931181929953039e+00
7 -2.1987726630646489e+00 1.0711163729951210e+01 -8.9882820833406658e+00
21 3.8229744792438023e+00 1.2903312167530217e+01 7.6107607924495237e+00
23 2.9632226502433872e+00 1.4845062813941942e+01 -3.6524486544817436e+00
17 1.0466913935945506e+01 8.1533909235111164e+00 4.0039456239232676e+00
2 -4.6058350759501634e+00 -1.7696222429563585e-01 1.2835247737947871e+01
6 -1.9817602093898685e+00 -1.4698920165672564e+00 8.3864236036495630e+00
14 3.3772891513336045e+00 -9.2509023857225525e+00 1.7056604095516764e+01
5 -8.8100786145124399e+00 6.8938393850433055e+00 5.7845676003837783e+00
1 8.0103535392720087e+00 3.1426920151730635e+00 3.4432414902845636e+00
run_vdwl: 122.202735196696
run_coul: 0
run_stress: ! |2-
3.4380556379381511e+02 3.4108042955292865e+02 3.6400846317693936e+02 4.9614126800758174e-01 -9.9439839758416682e+00 -1.1841677419289216e+01
run_forces: ! |2
8 -2.7659955642929752e+00 -1.3971135305951176e+01 -7.8342515967184339e+00
10 -3.3257144845831861e+00 -5.8510594418036477e-01 -9.2686733430468120e+00
11 -8.3892766023939860e+00 -3.0246878402629132e+00 -2.9027093347714379e+00
13 9.0226620749142450e-01 1.0044404705860035e+00 -9.4069063946105551e+00
15 -1.0208202060412843e+00 4.1422863614573080e+00 -9.0440067304128231e+00
16 4.0045475207907701e+00 -1.6120893712409301e-01 -4.7527492142657453e+00
18 -1.5811894747868804e+01 -5.7642264133192471e+00 -7.6690034686865598e+00
19 -6.9307071966841525e+00 -1.4663516993961514e+01 1.0223899016280067e+00
22 1.0600019847250368e+00 -1.5642060404695211e+01 -1.0267971561794753e+00
24 8.2900528878653095e+00 -2.5851699687669250e+00 7.4423513246948509e+00
26 -4.5801163729457857e+00 -1.3117973025687979e+00 1.8620718510196819e+00
27 -1.0168776045802588e+00 5.7619619612797357e-01 4.0239087026639924e+00
28 -9.5036762856329151e+00 4.7848406477520644e+00 2.8493906400405771e+00
29 -1.3627559888275171e+00 7.3299392964025669e+00 -9.1918490541258902e-01
30 7.3706368544374035e-01 3.7909839787461745e+00 -2.0812605330187393e+00
31 2.5225616441946235e+00 -1.6842946688758833e+00 1.1333524346595516e+01
32 -8.4661754089193586e+00 1.4669428094812473e+00 2.6279654608994747e+00
4 8.1080116696133544e+00 -1.0789261354289245e+01 -6.7556421479437878e+00
9 2.6889982519418596e+00 -4.7827118680275160e-01 -7.7051710490703158e+00
12 8.4999192896356810e+00 2.4240920506421961e+00 -4.3101637900279632e+00
20 1.0207174804826836e+01 -6.3154531879982176e+00 5.0243823168161867e+00
25 1.7486205632839102e+01 6.2967785926326680e+00 2.4007943747602485e+00
3 -7.8053297493962726e+00 1.1887214267198683e+01 -3.2460992289834332e+00
7 -2.8549810374112694e-01 8.2282626857675218e+00 -6.4305323521837856e+00
21 1.3382393279924647e+00 9.1670844574857036e+00 4.6483601255583356e+00
23 5.9734107032207051e-01 1.0202156536638823e+01 -1.1235706443984697e+00
17 7.9617411834294964e+00 5.6302197041026689e+00 2.0734601036697562e+00
2 -4.1577550735915674e+00 -5.7865744963177157e-01 1.1523121453859590e+01
6 -1.1774871337125217e+00 -1.2770796219367506e+00 7.4518654076934867e+00
14 2.1079055275251330e+00 -5.3042488908894585e+00 1.3182185305943696e+01
5 -5.9977109572586702e+00 5.0829170695584294e+00 4.3252899456557543e+00
1 6.0857607918334917e+00 2.1218203466742889e+00 2.6856606282317652e+00
...

2
unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Mon May 18 14:22:49 202
epsilon: 5e-12
epsilon: 5.0e-12
prerequisites: ! |
pair eam/fs
pre_commands: ! ""

2
unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Mon May 18 14:23:15 202
epsilon: 5e-12
epsilon: 5.0e-12
prerequisites: ! |
pair eam/fs
pre_commands: ! ""

2
unittest/force-styles/tests/bond-class2.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Mon May 18 18:18:26 202
epsilon: 1e-13
epsilon: 1.0e-13
prerequisites: ! |
atom full
bond class2

2
unittest/force-styles/tests/bond-zero.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Mon May 18 18:18:26 202
epsilon: 1e-14
epsilon: 1.0e-14
prerequisites: ! |
atom full
bond zero

115
unittest/force-styles/tests/data.airebo Normal file
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@ -0,0 +1,115 @@
LAMMPS data file via write_data, version 5 May 2020, timestep = 100
48 atoms
2 atom types
-2.4861156578082535e+00 8.9861156578082539e+00 xlo xhi
-2.4819903352214698e+00 8.9819903352214627e+00 ylo yhi
-4.3054203125591495e-02 5.1588542031255695e+00 zlo zhi
Masses
1 12.01
2 1.00794
Atoms # atomic
1 1 -2.4341520800875485e-01 -1.7599524940425884e-01 1.7253026363065874e-02 0 0 0
2 2 6.2959178506621150e-01 -8.1199640633841275e-01 5.0650728892557169e+00 0 0 -1
3 2 -1.1121054450754664e+00 -8.3279707540106163e-01 7.2096452612715661e-02 0 0 0
4 1 -7.5984840129235773e-02 5.7591620256483522e-01 1.3343679301805187e+00 0 0 0
5 2 8.5789395758423881e-01 1.1360995499761726e+00 1.3392878065261780e+00 0 0 0
6 2 -8.9514139407768334e-01 1.2810979866887890e+00 1.4672917222565367e+00 0 0 0
7 1 -7.8922730413067493e-02 -4.7479369963754220e-01 2.5185123359600543e+00 0 0 0
8 2 6.9190595505201324e-01 -1.2323705910769223e+00 2.4967645244437549e+00 0 0 0
9 2 -1.0542989182028326e+00 -8.6670850317437531e-01 2.7742498749957547e+00 0 0 0
10 1 -3.9293923764317451e-01 7.9768136737711803e-01 4.0780146018561370e+00 0 0 0
11 2 2.6489159244845972e-01 6.3268071552307958e-01 3.1065632452221319e+00 0 0 0
12 2 -1.1276632977587033e+00 1.6002955633500584e+00 4.0362106311025991e+00 0 0 0
25 1 2.8193998846172103e-01 4.9716388907291211e+00 1.2606338151319968e-01 0 0 0
26 2 6.3688650225373622e-01 3.9416691414211957e+00 8.4663335521264788e-02 0 0 0
27 2 -2.0208077533780515e+00 2.5949325118859128e+00 5.0202232238943560e+00 0 0 -1
28 1 -7.4168338315013638e-01 5.2218024150822453e+00 1.2248307190256451e+00 0 0 0
29 2 -4.8179493715117638e-01 6.1236479529318952e+00 1.7794910195025608e+00 0 0 0
30 2 -1.7176232502059992e+00 5.3891340038772491e+00 7.6757849370604592e-01 0 0 0
31 1 -8.2930357027190393e-01 4.0508256977629209e+00 2.1889173835557001e+00 0 0 0
32 2 6.0059642714797988e-02 3.5652543084424897e+00 2.5883670569486474e+00 0 0 0
33 2 -1.7771933013123182e+00 3.7284700023378750e+00 2.6194240236976913e+00 0 0 0
34 1 7.0934043141810477e-01 5.8634734699961584e+00 4.4708075530959954e+00 0 0 0
35 2 1.4298800972607446e+00 5.6733729534659272e+00 3.6739058245879264e+00 0 0 0
36 2 3.8569508794682422e-01 6.9038536556618695e+00 4.4511164881858134e+00 0 0 0
13 1 5.3833228071964809e+00 -7.9766421392727882e-01 4.9067271264856016e+00 0 0 -1
14 2 6.1381564762115239e+00 -7.8202480607143987e-01 4.9424348568586329e-01 0 0 0
15 2 4.9519600117886347e+00 -1.7940020475946012e+00 4.8110945764576156e+00 0 0 -1
16 1 4.2645777622126220e+00 1.3426567813575572e+00 1.9093414401493067e+00 0 0 0
17 2 5.2992823900063506e+00 1.6374691057747635e+00 1.7460953493055651e+00 0 0 0
18 2 3.5099850408886284e+00 1.8099079050100266e+00 1.2774250930764246e+00 0 0 0
19 1 3.8688841475335543e+00 2.3194408557219204e-01 2.9625536035071800e+00 0 0 0
20 2 4.4341357385042519e+00 -7.1331393747926441e-01 2.5617272090593692e+00 0 0 0
21 2 2.8376541614717623e+00 -2.2192921113968814e-01 2.5457530111814437e+00 0 0 0
22 1 5.0378949110324136e+00 2.3252709541752614e-01 4.1826607654379533e+00 0 0 0
23 2 5.4732646659003770e+00 1.2253893824970703e+00 4.3037885157885949e+00 0 0 0
24 2 3.2481280364389118e+00 8.2567333665575415e-01 3.7760702420134979e+00 0 0 0
37 1 4.1662535153421656e+00 4.5773898294151056e+00 -1.0050993206243145e-02 0 0 0
38 2 4.9392137394956936e+00 3.8125893258627546e+00 5.2693482707363397e-02 0 0 0
39 2 3.1995812686514005e+00 4.0802938177597321e+00 5.1370804386657056e+00 0 0 -1
40 1 4.2110798207275053e+00 5.4794783309775354e+00 1.2640511411782265e+00 0 0 0
41 2 5.1714048300399131e+00 5.9965367483183840e+00 1.2752754545998148e+00 0 0 0
42 2 3.4278850616533649e+00 6.2349719582368124e+00 1.1809837259994789e+00 0 0 0
43 1 4.0344354881156264e+00 4.7341737056781810e+00 2.5920156833691146e+00 0 0 0
44 2 5.9018244698732047e+00 2.9062392498170997e+00 2.6599377379111933e+00 0 0 0
45 2 3.3647742541156997e+00 3.8770609870643540e+00 2.6263801261664406e+00 0 0 0
46 1 4.3864129291324065e+00 5.4385557345189968e+00 3.9068248851528278e+00 0 0 0
47 2 5.4322503572891048e+00 5.7470767535646932e+00 3.8793919420623091e+00 0 0 0
48 2 3.7782712922559569e+00 6.3393431995123084e+00 3.9888830689083061e+00 0 0 0
Velocities
1 -1.0894444084053871e+00 1.2179758936956877e+00 1.1079806495668135e-01
2 1.6877845887054355e+00 1.3056535723402372e+00 2.6561381291171191e+00
3 -3.1125663897940310e+00 1.6529463325047355e+00 -4.0034715419532665e+00
4 -1.1557050859943641e+00 -1.1836562561048363e+00 -1.2552320014721685e+00
5 3.9983598869475645e+00 1.0340503455549954e+00 2.8100380170215185e+00
6 5.1092451702327493e+00 -3.9141586462940986e-01 6.2633396565144273e-01
7 1.0307982395927142e+00 -1.2606300928185629e-01 -2.8206938844989836e-02
8 -6.1963844586525672e-02 1.5367728661944744e+00 -1.6165066090802973e+00
9 5.9246559865739123e-01 1.7618681246069584e-01 -1.7712296302906054e+00
10 2.2580329076027261e-02 -1.1064033888047093e+00 -8.4543250413064619e-01
11 2.7527292315030985e+00 -8.4549696409899500e-01 -1.6649408346851993e+00
12 2.2551594965037169e-01 4.0427187315766098e+00 -4.6646230929080152e+00
25 -3.4216979727798102e-01 2.6515660067898694e-01 -4.1153207161407163e-01
26 4.8780948317346393e+00 3.3594615440046387e+00 -1.7251088924872291e+00
27 3.4230423525981633e+00 5.7326721971736438e-01 4.1159603478846511e+00
28 -1.2430127296124194e+00 8.4712600153098727e-01 -1.4444463305442226e-02
29 -4.7244436356582273e+00 4.8891316822495341e+00 -2.3254053488248032e+00
30 -4.7413901140247372e+00 5.3815030555326331e+00 -1.0828996770519246e+00
31 -6.2008075007494567e-01 9.1617269551362390e-01 2.3142026319364109e-01
32 4.2266796565992841e+00 2.5453270169936268e+00 -4.8321190043502371e-01
33 -4.6135662901311782e+00 -1.9728957639302671e+00 -3.0374188716470223e+00
34 4.0114701075701914e-01 1.4151504196514619e-01 1.4817950597700830e-01
35 4.1358822022551971e+00 -1.8243773216029848e+00 -7.2472363609030288e-01
36 4.6340930144944625e+00 2.4576344600576472e+00 5.0626747539766868e+00
13 1.8278069366103494e-01 5.2342341602105624e-01 -6.0423794796060226e-01
14 4.9390070605030276e+00 2.1021116363725221e+00 2.0486606910290217e-01
15 -4.9993254261382736e-01 -4.6980992366373302e+00 2.8677140594068162e+00
16 7.8343591908967891e-01 -3.3780594158195848e-01 1.4671535586247206e+00
17 -1.8418238503512363e+00 2.9037305513734619e+00 -4.4823250896128389e-02
18 -1.8876740682082613e+00 3.6977793758646254e+00 -7.1976453348094083e-01
19 1.1160256125335217e+00 -3.8469582576856409e-01 1.3566081850646794e-01
20 -3.5794369426869292e+00 -4.2485734281342564e+00 2.5679481394581951e+00
21 4.6400734263468575e+00 -2.7006328994236486e+00 2.5920610885986042e+00
22 -5.2238413509963677e-01 -9.9964685063253012e-01 -4.9342929458022622e-01
23 -1.8036726500469569e+00 -4.8244704690808271e-01 2.8954691667568189e+00
24 3.8243074390853242e+00 2.8226264709240891e+00 -4.5665850315188749e-03
37 1.0560596585528772e+00 -1.0741413123517354e+00 -4.6177958544062769e-01
38 -4.3048610332410373e+00 -2.0121669185838891e+00 2.6598958497710523e+00
39 -3.3591849767473567e+00 -9.6050957527058711e-01 -9.0169345872103590e-01
40 1.9193383706614244e-02 1.3336541742820790e-01 9.3466008986781524e-01
41 3.4751244640977843e+00 -1.1523945163243521e+00 -2.9448921878292245e+00
42 2.7087738982055294e+00 9.4561842351091427e-02 8.1539452331144333e-02
43 -4.8968596347171067e-01 5.9091455453317410e-01 1.0488500207673568e+00
44 2.6912081704725952e+00 7.4631405042237164e-01 -4.0069184028303733e+00
45 1.0744157293309868e+00 -4.6574530734219959e+00 -8.5404163785692366e-01
46 -6.2272628902830041e-01 -6.8959866091615207e-01 2.0230104819190772e-01
47 -4.9707138179571322e+00 -2.4357921349417890e+00 5.0196115666859775e+00
48 -1.9619565986884380e+00 2.1496720750712592e+00 -3.5468158775431577e+00

164
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@ -0,0 +1,164 @@
LAMMPS data file via write_data, version 5 May 2020, timestep = 0
64 atoms
8 atom types
0.0000000000000000e+00 1.0862000000000000e+01 xlo xhi
0.0000000000000000e+00 1.0862000000000000e+01 ylo yhi
0.0000000000000000e+00 1.0862000000000000e+01 zlo zhi
Masses
1 28.06
2 28.06
3 28.06
4 28.06
5 28.06
6 28.06
7 28.06
8 28.06
Pair Coeffs # zero
1
2
3
4
5
6
7
8
Atoms # atomic
1 1 1.0821582679234250e+01 1.0768089890052606e+01 5.2782114154092112e-02 -1 -1 0
2 2 1.2644623589070805e-01 2.6973866151300663e+00 2.6838404910230733e+00 0 0 0
3 3 2.6886015615971299e+00 1.0779945762964871e+01 2.8299381505970089e+00 0 -1 0
4 4 2.8329007005604918e+00 2.6690743201866627e+00 1.2359937723893642e-01 0 0 0
5 5 1.5213921972716424e+00 1.2921595444932625e+00 1.3789642982618950e+00 0 0 0
6 6 1.4860425041058531e+00 3.8853665070739183e+00 3.9153843913498028e+00 0 0 0
7 7 4.1419871594220101e+00 1.4231884057342254e+00 3.8965351751257127e+00 0 0 0
8 8 4.0916002382684269e+00 4.0857045774480580e+00 1.4818331695143521e+00 0 0 0
9 1 5.4332483929070872e+00 1.8873958941024710e-01 1.4627921802284161e-01 0 0 0
10 2 5.4368414340977749e+00 2.8924828813043342e+00 2.8667860819470539e+00 0 0 0
11 3 8.1119493800203539e+00 1.0773000209952240e-01 2.5336452866728161e+00 0 0 0
12 4 8.2955426243976884e+00 2.8748882519562673e+00 3.8350628986186623e-02 0 0 0
13 5 6.7320798601505025e+00 1.3027095494870840e+00 1.4928982294197886e+00 0 0 0
14 6 6.8742317689794499e+00 3.9653412376102484e+00 4.0506805154464347e+00 0 0 0
15 7 9.6779045786138891e+00 1.1702527636124300e+00 4.0071980341104547e+00 0 0 0
16 8 9.4540589455765716e+00 4.1121983054349887e+00 1.1619194458593471e+00 0 0 0
17 1 1.0803705461284940e+01 5.2746878159845654e+00 6.1123252595366578e-02 -1 0 0
18 2 1.4726683047938480e-01 8.0601198670201093e+00 2.5246050069821555e+00 0 0 0
19 3 2.7558004708887545e+00 5.5610142272980951e+00 2.6646181990826121e+00 0 0 0
20 4 2.9144739608014811e+00 8.3018591904953851e+00 1.0783914655958263e+01 0 0 -1
21 5 1.2910071356246513e+00 6.6414284435159896e+00 1.3243501732305625e+00 0 0 0
22 6 1.4393274075135483e+00 9.3757380802070216e+00 4.1734140393865129e+00 0 0 0
23 7 3.8748234996653967e+00 6.6345588763271506e+00 4.1830344304096814e+00 0 0 0
24 8 4.0077815606028455e+00 9.5761890520229667e+00 1.2373973499758391e+00 0 0 0
25 1 5.3669071758277278e+00 5.4229041366278681e+00 1.0794824304575485e+01 0 0 -1
26 2 5.4196958007648099e+00 8.1568234541650497e+00 2.6217941520038499e+00 0 0 0
27 3 8.1026284023132771e+00 5.2810576792517949e+00 2.6349151849110681e+00 0 0 0
28 4 8.1262346520143254e+00 7.9467964047716446e+00 1.0843674997034331e+01 0 0 -1
29 5 6.9361807905637809e+00 6.6580470054546828e+00 1.4325206768451122e+00 0 0 0
30 6 6.9233840741657815e+00 9.4991345042823276e+00 4.0971134730800349e+00 0 0 0
31 7 9.6892812976096909e+00 6.6097689260640271e+00 3.9383403581013390e+00 0 0 0
32 8 9.6562735184356683e+00 9.3635243482716728e+00 1.3817214020043478e+00 0 0 0
33 1 1.0700092384318864e+01 1.8703247149802406e-02 5.3764748467288328e+00 -1 0 0
34 2 1.0698092821152924e+01 2.7275451171938538e+00 8.1887846771042252e+00 -1 0 0
35 3 2.5595904516932046e+00 2.8221607687054950e-02 8.0670603963325540e+00 0 0 0
36 4 2.8214419517898661e+00 2.8818837322808726e+00 5.4423884446264195e+00 0 0 0
37 5 1.3722461913183779e+00 1.3952374879780634e+00 6.8409604473096373e+00 0 0 0
38 6 1.4876249878676027e+00 4.0821710907970186e+00 9.4410230254944292e+00 0 0 0
39 7 3.9110806914297074e+00 1.3781808590946862e+00 9.6856988043922243e+00 0 0 0
40 8 3.9440249581294013e+00 4.1879712808554626e+00 6.9093173377591039e+00 0 0 0
41 1 5.5141663269005559e+00 1.7645621764308600e-01 5.5306499273458725e+00 0 0 0
42 2 5.5985780491752450e+00 2.7997724883389998e+00 8.1142115135675805e+00 0 0 0
43 3 8.0688992871690530e+00 1.6481945028752995e-01 8.2670009825157464e+00 0 0 0
44 4 8.0871061461850093e+00 2.8829989314598494e+00 5.3855410456855504e+00 0 0 0
45 5 6.9864811057959368e+00 1.4244451123004291e+00 6.9335024333115447e+00 0 0 0
46 6 6.7189272164787059e+00 4.1617273576112819e+00 9.3431993728237934e+00 0 0 0
47 7 9.3396936544866520e+00 1.2592509571339474e+00 9.6308365502537168e+00 0 0 0
48 8 9.3844506274835222e+00 4.2051961155365900e+00 6.8071138234708295e+00 0 0 0
49 1 1.7248042280435583e-01 5.5094660728082365e+00 5.4102856880367201e+00 0 0 0
50 2 3.7450733705167986e-02 7.9809813827585803e+00 8.2751000234673722e+00 0 0 0
51 3 2.7655331604154934e+00 5.5383271031991237e+00 7.9931234676757006e+00 0 0 0
52 4 2.5155467702746610e+00 8.3325680062258929e+00 5.4759806385883039e+00 0 0 0
53 5 1.1807952451962258e+00 6.7101860129653650e+00 6.7638199088792641e+00 0 0 0
54 6 1.1959471910773762e+00 9.6844404374641329e+00 9.5649324596695067e+00 0 0 0
55 7 4.1090326500366361e+00 6.9877491657431232e+00 9.6832286446741698e+00 0 0 0
56 8 4.0458419253065214e+00 9.6567386267038486e+00 6.8650990115647899e+00 0 0 0
57 1 5.4797685959081948e+00 5.4847914290343374e+00 5.5035477801042365e+00 0 0 0
58 2 5.2795203845652381e+00 8.2286033879565554e+00 8.0581413858307709e+00 0 0 0
59 3 8.0498475764577027e+00 5.3937175246191762e+00 8.3399362744881937e+00 0 0 0
60 4 8.3304289868175641e+00 8.2409814428195727e+00 5.3806094685744537e+00 0 0 0
61 5 6.9330690971130133e+00 6.7598151784069209e+00 6.8812034851184363e+00 0 0 0
62 6 6.9458643451878403e+00 9.3250495720304549e+00 9.6826571158517201e+00 0 0 0
63 7 9.3283809458502258e+00 6.9575569047261068e+00 9.4418977316662893e+00 0 0 0
64 8 9.4282304328065276e+00 9.4433841793067455e+00 6.6169016084578596e+00 0 0 0
Velocities
1 -7.6695811444905315e-01 8.8776500375415912e-01 -4.6748679865524317e-01
2 -4.2174334498042004e-01 2.6596349461961127e-01 -1.1334804338647457e+00
3 3.1092663150899669e+00 -3.2607896569135373e+00 -4.5472992935642453e-01
4 -1.0033967676892164e+00 -4.0701495139485546e+00 3.0519108521711837e+00
5 2.1876978647560312e+00 -1.8528542484907762e+00 5.5868611584263783e-01
6 -5.8915345282488856e+00 -1.2670766284310366e+00 -1.4548236578657073e-01
7 -7.4671607451840827e-01 -2.3224748454458921e+00 2.9040191974877243e+00
8 8.8344717384787486e-01 2.1131388234004187e+00 -2.6319923612777498e+00
9 -1.4945940737308610e+00 2.4036759792415352e+00 2.9873898113274451e+00
10 -2.3062527275180000e-02 6.3069649849804210e-01 -4.6199114681815372e+00
11 3.8719801571165269e-01 -2.6757201256087666e+00 -2.8351493398548979e+00
12 3.1622414879535530e+00 1.1788951785955282e-01 -1.6811026088924106e+00
13 -4.9777200700829107e+00 1.0067220620999075e-01 -1.1749631996478570e-01
14 1.6098573779552736e+00 -1.4257777445753939e+00 9.3729752744584949e-01
15 -1.9671428383911080e-01 -1.1467725283686230e+00 -7.1090487650568090e-01
16 2.4293095169865944e+00 -2.2853507053089284e+00 3.6552591604907518e+00
17 2.1486682069514684e-01 6.5398679889262946e-03 -7.8674906209013318e-01
18 -5.9695750825985816e-01 -3.8903164843963536e+00 7.0106707544958913e-01
19 1.8513305622305032e+00 2.7457421924307135e+00 -2.6843196517815027e-01
20 4.6472920038025278e-02 3.3363247063995392e+00 -7.5654131995610463e-01
21 2.0461345318527768e+00 6.5187960424485167e+00 2.2781592760522332e-01
22 -3.2896669679401891e-01 -4.6935568644796639e+00 2.6343294291762615e-01
23 -2.0431037382403300e-01 -1.1908279321425959e+00 -2.1024589473753172e+00
24 -6.1675703823018013e+00 3.7268908602022122e+00 2.2946207883205223e+00
25 9.8131185739798532e-01 1.0773612880108889e-01 1.7659001559413789e+00
26 2.5123700267960087e+00 -9.7029098941340775e-01 -3.7611190518657027e+00
27 -2.8065233782242118e+00 2.7735023884863090e+00 -5.7440441416815013e-01
28 -2.8351435666922815e+00 -2.4736491871242201e+00 -2.7770228999188280e+00
29 -6.1233333948487512e-01 -1.4612515482031314e+00 -2.1246997373192005e+00
30 -1.6587500360685015e+00 1.2439126820981170e+00 4.6333319512528819e+00
31 -1.6739126871847136e+00 -4.0135139175283019e+00 2.4388454178990426e+00
32 -1.1634332347436640e+00 -7.7629078403429219e-01 1.2067789175483656e+00
33 2.8857524470408986e+00 -1.7030276362003458e+00 -2.0845880086526334e+00
34 3.6831626165197040e+00 -3.5993774010234549e-02 -8.0961124509532045e-01
35 -2.8770388338755111e+00 3.9112196797609061e-01 -2.6842134469568530e+00
36 2.3476192919341012e+00 -1.4869539504293825e+00 2.6805229608818411e+00
37 -1.9857985903088504e+00 3.6532965667626152e+00 7.6783019003634334e-01
38 -8.6498749460025504e-05 -1.2786473611543103e+00 -2.5574004902042100e+00
39 3.2183147762059252e+00 2.1412145724457892e+00 -1.3379757716793121e+00
40 -3.3194222393529000e+00 8.6217442393646981e-01 -9.7775722554209368e-02
41 -2.4363036081885721e+00 -2.5050089095178842e+00 -1.7152684549177144e+00
42 -1.8123025300125442e+00 4.1040607170758863e+00 1.8113434768789887e+00
43 8.2116299357978972e-01 -1.4091949665194181e+00 1.5546533259848685e+00
44 -1.5106466229056412e+00 -3.7176405569288479e-01 2.9687407194461857e+00
45 2.0036640890479163e+00 3.4558719013661352e+00 2.4761488653104236e+00
46 1.1557532358053453e-05 6.8233360706012713e-02 -8.1988351060085085e-01
47 2.0610372874209806e+00 2.9250619947397714e+00 -4.6246198532284426e+00
48 3.7769045376898491e+00 -6.2124369701718694e+00 6.5274567582735055e-01
49 4.6074991208714851e+00 8.2503257645594730e-01 8.5565348020904775e-01
50 8.5045797019446467e-01 1.5642419476572114e+00 3.4414259937041352e+00
51 3.0951672150001852e+00 6.4364948036249203e-01 -2.5200572359688507e+00
52 -3.4329134343428513e-01 -3.5864072102511093e+00 -1.3092330149470974e+00
53 -4.3836593017980983e+00 -3.3032188251492345e-01 -4.2201800726103427e+00
54 1.0067907201962536e+00 3.3833856103070516e+00 -4.2244492140600592e-01
55 1.3872579123070348e+00 8.7826766277411539e-01 -9.4887528280134281e-01
56 6.9357081915378493e-01 3.8110270186753179e+00 1.4629354931293179e-01
57 6.6962746178223931e-01 6.6943282268523383e+00 9.9362589535207779e-01
58 -1.7296381154890770e+00 -5.5052794989092768e-01 2.7151993562471821e+00
59 1.1683811118902456e+00 -5.6097747254105945e+00 -1.3465121907588353e+00
60 4.2289642990542493e+00 -5.3831728480380980e-01 3.0410178504652357e+00
61 8.1393552020156468e-01 -8.8749030091659420e-01 2.4504472860529236e+00
62 -2.4947166250287984e+00 2.8424666276480779e+00 1.1665977930274425e+00
63 -8.7979164195267434e-01 2.3389132899677176e+00 3.8359678050967816e-01
64 -3.3977492794459896e+00 -1.2790636562498856e+00 -2.8439591835333616e-01

104
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LAMMPS data file. CGCMM style. atom_style charge generated by VMD/TopoTools v1.8 on Tue May 26 19:18:49 EDT 2020
64 atoms
0 bonds
0 angles
0 dihedrals
0 impropers
8 atom types
0 bond types
0 angle types
0 dihedral types
0 improper types
-0.668313 10.193687 xlo xhi
-0.635735 10.226265 ylo yhi
-0.627193 10.234807 zlo zhi
# Pair Coeffs
#
# 1 1
# 2 2
# 3 3
# 4 4
# 5 5
# 6 6
# 7 7
# 8 8
Masses
1 28.059999 # 1
2 28.059999 # 2
3 28.059999 # 3
4 28.059999 # 4
5 28.059999 # 5
6 28.059999 # 6
7 28.059999 # 7
8 28.059999 # 8
Atoms # charge
1 1 0.000000 -0.040417 -0.093910 0.052782 # 1
2 2 0.000000 0.126446 2.697387 2.683841 # 2
3 3 0.000000 2.688601 -0.082054 2.829938 # 3
4 4 0.000000 2.832901 2.669074 0.123599 # 4
5 5 0.000000 1.521392 1.292160 1.378964 # 5
6 6 0.000000 1.486042 3.885366 3.915384 # 6
7 7 0.000000 4.141987 1.423188 3.896535 # 7
8 8 0.000000 4.091600 4.085705 1.481833 # 8
9 1 0.000000 5.433249 0.188740 0.146279 # 1
10 2 0.000000 5.436841 2.892483 2.866786 # 2
11 3 0.000000 8.111949 0.107730 2.533645 # 3
12 4 0.000000 8.295543 2.874888 0.038351 # 4
13 5 0.000000 6.732080 1.302710 1.492898 # 5
14 6 0.000000 6.874232 3.965341 4.050681 # 6
15 7 0.000000 9.677904 1.170253 4.007198 # 7
16 8 0.000000 9.454059 4.112198 1.161919 # 8
17 1 0.000000 -0.058295 5.274688 0.061123 # 1
18 2 0.000000 0.147267 8.060120 2.524605 # 2
19 3 0.000000 2.755800 5.561014 2.664618 # 3
20 4 0.000000 2.914474 8.301859 -0.078085 # 4
21 5 0.000000 1.291007 6.641428 1.324350 # 5
22 6 0.000000 1.439327 9.375738 4.173414 # 6
23 7 0.000000 3.874824 6.634559 4.183034 # 7
24 8 0.000000 4.007782 9.576189 1.237397 # 8
25 1 0.000000 5.366907 5.422904 -0.067176 # 1
26 2 0.000000 5.419696 8.156823 2.621794 # 2
27 3 0.000000 8.102629 5.281058 2.634915 # 3
28 4 0.000000 8.126235 7.946796 -0.018325 # 4
29 5 0.000000 6.936181 6.658047 1.432521 # 5
30 6 0.000000 6.923384 9.499134 4.097114 # 6
31 7 0.000000 9.689281 6.609769 3.938340 # 7
32 8 0.000000 9.656274 9.363524 1.381721 # 8
33 1 0.000000 -0.161908 0.018703 5.376475 # 1
34 2 0.000000 -0.163907 2.727545 8.188785 # 2
35 3 0.000000 2.559590 0.028222 8.067060 # 3
36 4 0.000000 2.821442 2.881884 5.442389 # 4
37 5 0.000000 1.372246 1.395237 6.840961 # 5
38 6 0.000000 1.487625 4.082171 9.441023 # 6
39 7 0.000000 3.911081 1.378181 9.685699 # 7
40 8 0.000000 3.944025 4.187971 6.909317 # 8
41 1 0.000000 5.514166 0.176456 5.530650 # 1
42 2 0.000000 5.598578 2.799773 8.114211 # 2
43 3 0.000000 8.068899 0.164819 8.267001 # 3
44 4 0.000000 8.087106 2.882999 5.385541 # 4
45 5 0.000000 6.986481 1.424445 6.933502 # 5
46 6 0.000000 6.718927 4.161727 9.343200 # 6
47 7 0.000000 9.339694 1.259251 9.630836 # 7
48 8 0.000000 9.384451 4.205196 6.807114 # 8
49 1 0.000000 0.172480 5.509466 5.410285 # 1
50 2 0.000000 0.037451 7.980981 8.275100 # 2
51 3 0.000000 2.765533 5.538327 7.993124 # 3
52 4 0.000000 2.515547 8.332568 5.475981 # 4
53 5 0.000000 1.180795 6.710186 6.763820 # 5
54 6 0.000000 1.195947 9.684441 9.564933 # 6
55 7 0.000000 4.109033 6.987749 9.683228 # 7
56 8 0.000000 4.045842 9.656738 6.865099 # 8
57 1 0.000000 5.479769 5.484791 5.503548 # 1
58 2 0.000000 5.279521 8.228603 8.058142 # 2
59 3 0.000000 8.049848 5.393717 8.339936 # 3
60 4 0.000000 8.330429 8.240981 5.380610 # 4
61 5 0.000000 6.933069 6.759815 6.881204 # 5
62 6 0.000000 6.945864 9.325049 9.682657 # 6
63 7 0.000000 9.328381 6.957557 9.441897 # 7
64 8 0.000000 9.428230 9.443384 6.616901 # 8

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variable newton_pair index on
variable newton_bond index on
variable units index metal
variable input_dir index .
variable data_file index ${input_dir}/data.airebo
variable pair_style index 'zero 8.0'
atom_style atomic
atom_modify map array
neigh_modify delay 2 every 2 check no
timestep 0.0005
units ${units}
newton ${newton_pair} ${newton_bond}
pair_style ${pair_style}
read_data ${data_file}

16
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variable newton_pair index on
variable newton_bond index on
variable units index metal
variable input_dir index .
variable data_file index ${input_dir}/data.manybody
variable pair_style index 'zero 8.0'
atom_style atomic
atom_modify map array
neigh_modify delay 2 every 2 check no
timestep 0.0001
units ${units}
newton ${newton_pair} ${newton_bond}
pair_style ${pair_style}
read_data ${data_file}

16
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variable newton_pair index on
variable newton_bond index on
variable units index metal
variable input_dir index .
variable data_file index ${input_dir}/data.manybody-charge
variable pair_style index 'zero 8.0'
atom_style charge
atom_modify map array
neigh_modify delay 2 every 2 check no
timestep 0.0001
units ${units}
newton ${newton_pair} ${newton_bond}
pair_style ${pair_style}
read_data ${data_file}

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unittest/force-styles/tests/manybody-pair-airebo.yaml Normal file
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---
lammps_version: 5 May 2020
date_generated: Wed May 27 16:13:46 202
epsilon: 1e-7
prerequisites: ! |
pair airebo
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.airebo
pair_style: airebo 3.0 1 1
pair_coeff: ! |
* * CH.airebo C H
extract: ! ""
natoms: 48
init_vdwl: -184.951215338583
init_coul: 0
init_stress: ! |2-
9.0890487540552234e-02 5.6086429553227568e-01 2.1197563114732207e-01 1.4104429996380902e-01 1.4152302642812123e-01 9.2650318538687204e-01
init_forces: ! |2
1 8.0445098702263997e-03 8.8637342321642477e-03 7.9370914431606456e-03
2 7.3942077145426480e-04 -1.5836483503449159e-02 1.4455583179877503e-02
3 -1.8733284429445950e-02 3.0633584100819723e-02 -4.8704635212019239e-03
4 5.5107808376383179e-03 -9.3517479290550678e-03 5.4116855126747517e-05
5 1.7335625961861563e-02 -1.3790958304619322e-02 1.7759552343702956e-02
6 -2.0462842106868809e-03 -1.2419421765559397e-02 1.0506397047082559e-02
7 -1.5825368937762482e-01 -4.7929841314322691e-01 -2.7555752286490282e-01
8 7.2556741066172872e-03 -6.2665679124310524e-03 -1.3275912983560631e-02
9 -1.9888402254035150e-02 -2.4174414683628364e-02 -3.3455936336250644e-02
10 2.7135056702712605e-02 3.5419388439985759e-02 3.6881290892835900e-02
11 5.2786515239602615e-02 4.5232747763254749e-01 2.0143778501318141e-01
12 -1.3587311593963690e-02 5.2747472177613443e-03 7.8730106343171277e-02
25 -1.4236876677876844e-02 -8.7145855177811534e-03 1.4530082980973478e-02
26 -6.9353447717636378e-03 -5.4658022818302411e-03 1.0919180432182594e-02
27 2.8680768312074813e-02 -4.2389957664550303e-02 -4.4718283685937998e-02
28 1.5505654369865249e-03 2.0311951864006410e-03 -1.3111838688803234e-02
29 2.3095293880332123e-02 1.4302833135070145e-02 -5.3918365556458230e-02
30 -1.8081699216798707e-02 -1.9212566259036515e-03 3.1153446323732618e-02
31 1.4356001380203071e-02 -2.6069899525343415e-04 -4.3953834348586657e-02
32 1.7903711503520440e-02 1.7912670869351718e-02 -3.0587054548599956e-02
33 1.3917567086515524e-03 2.6393313057161052e-02 -5.2132293141950378e-02
34 -3.1771367322591573e-02 1.4793725813198566e-02 4.0350312463455995e-02
35 -4.3104368125507213e-02 -3.3015130699775644e-02 6.5548374282321131e-02
36 -9.8548912590153710e-03 2.3913427800464713e-02 2.6810099505576258e-02
13 -1.2507751483945622e-02 -1.6077922930149865e-02 -4.0766638666415417e-02
14 -1.8541175418693236e-02 2.8024212503724114e-02 -5.4408810588732683e-02
15 1.4778056088016463e-02 -3.4284884444071559e-02 -2.6926360961490533e-02
16 1.1682520558454540e-02 -3.4803375161147959e-03 3.7313458006501619e-02
17 1.4492245755486710e-02 -1.3845110766828260e-02 1.6103567776786176e-02
18 -7.1763609843851842e-03 -3.0161738206889381e-02 4.9477423111201957e-02
19 1.3278263169619262e-02 -2.1923284934318751e-03 9.8503521559582616e-03
20 3.6694164712439539e-02 -3.0742875397548356e-03 3.6928879888744472e-02
21 1.0532660003247417e-02 -2.8766223079886910e-02 2.7300164664698715e-02
22 -1.9759228194633697e-03 2.1833972167343554e-03 -1.9189541028449969e-02
23 -6.0033660801034859e-03 4.6415206482854797e-03 -1.2173650358869588e-02
24 1.8289297203356290e-02 3.2292794912946468e-02 -3.1779548830552028e-02
37 -5.3749623436340540e-03 2.9367809115355761e-03 1.1488795653112617e-04
38 3.0850541467722834e-03 -4.0744480202252169e-03 -1.6187312210134541e-02
39 -2.0711633525865154e-02 9.9351890468012821e-03 6.1417342933701461e-03
40 1.1118517806702732e-02 1.8481525198274576e-03 4.1777838880835427e-04
41 3.1170233998653759e-02 -1.5448707079099688e-02 -1.1973868526731797e-02
42 3.3575265992803185e-03 4.8849463883252463e-03 1.6770888985230834e-03
43 5.5073880031353672e-03 2.8635891324946736e-02 6.2957963487790831e-03
44 5.2278697709017604e-03 -5.9205396052392717e-03 -1.1641028263524280e-02
45 8.2446804237109976e-03 2.2000009725752060e-02 8.2390814628951456e-07
46 -6.4059561000704031e-04 1.5796469864722801e-02 8.7781880557686095e-03
47 1.5239882999050557e-02 -3.1268760745643753e-03 1.8994686979097005e-02
48 9.4124555469617685e-04 2.8313380234794853e-02 1.4160015571855478e-02
run_vdwl: -184.686733268654
run_coul: 0
run_stress: ! |-
-8.3410051971885424e-01 1.3625323642932721e+00 4.1461501508495013e+00 8.6688227256219996e-01 1.5565717748380517e-01 1.4790555833058188e+00
run_forces: ! |2
1 -2.7566525107809318e-02 -1.8961404924034975e-01 5.5232231950330789e-03
2 -1.2758309231200282e-01 -1.9769482352839155e-02 -6.3019726921142868e-02
3 7.6250703896397640e-02 -8.9398464495202608e-03 1.1147884265844542e-01
4 2.3085246545061733e-01 3.1284937254363476e-01 -7.3585264863498745e-01
5 -1.9144857312851615e-01 -1.2515355098923714e-01 -1.5959719844577522e-01
6 -1.9647387066787372e-01 5.8583959861360932e-02 -5.5802890003857034e-02
7 -7.4393491306453985e-01 -2.1031898155941424e+00 -1.3179845766973441e+00
8 1.4451248841145776e-02 -7.5094603421028893e-03 5.1335942947151741e-03
9 6.3511525939309199e-02 2.9090392490561837e-02 1.3303386864174215e-02
10 -1.9672634807891523e-01 1.8083728118630801e-01 4.5651093638569429e-01
11 8.4872388548445898e-01 1.9358940575890571e+00 1.7628952060030210e+00
12 1.5987186106095264e-01 -9.8208391350393887e-02 1.2853301921141560e-02
25 -6.4229350400654264e-02 6.5121223305082257e-02 1.0056877607918861e-01
26 -1.7220602843542449e-01 -1.1015144383642610e-01 3.6631722097947343e-02
27 2.1703726611672525e-02 -3.5813737565299292e-02 -3.8490244907288140e-02
28 -7.9119032244579168e-02 1.3730457326547163e-01 -1.8741773388952015e-01
29 1.0488978251101254e-01 -1.1909435018113117e-01 3.7305458437005917e-02
30 1.5288232489842238e-01 -1.7372783419202745e-01 5.5596050035545151e-02
31 2.7049702020580869e-02 8.7269359923485251e-02 -8.0188955708864224e-02
32 -1.5669855197695848e-01 2.6784824182432453e-02 -1.4149188090162742e-02
33 1.4491176754189819e-01 5.7431352138432642e-03 -3.3994471687721864e-02
34 1.4553829964664816e-01 1.6556081633947264e-01 1.3970048432616899e-01
35 -1.0616681119412462e-01 4.6690438466217482e-02 7.4629391229118824e-02
36 -7.4068565095854799e-02 -8.2089870709701862e-02 -1.3462256268225453e-01
13 8.2379101312774386e-02 -3.7742159339381581e-01 7.7965598133185904e-02
14 -1.5216836068437717e-01 2.2238518425134669e-02 -6.8256075141941222e-02
15 1.3519830621083784e-01 1.8694222750179545e-01 -4.5760020752184015e-02
16 -9.4122812277554868e-02 3.7460162964963219e-02 -1.8223514295685489e-01
17 6.3613595149790536e-02 -3.9090346770006286e-02 3.5671486224074810e-02
18 7.8916322295767963e-02 -1.2892708246196263e-01 1.4769704074590567e-01
19 -8.3810673528647555e-03 -8.5441646265745450e-02 5.3647900953469149e-02
20 -1.6539114897139909e-01 2.1397130301406403e-01 -1.0949816014942894e-02
21 1.3818067438426573e-01 -6.8993959043769607e-02 -2.1299386806295124e-02
22 -1.5856475763177083e-03 1.5748026932167003e-01 7.4938732730195579e-02
23 3.9340145378663122e-02 -1.4061855355790968e-02 -9.4604853769769570e-02
24 -4.0312184075427006e-02 1.5211975019366620e-02 2.0132865843451725e-02
37 -5.7540799130195752e-01 5.0058614364608629e-02 1.7327763650198574e-01
38 1.3880800864979662e-01 -1.1430713799896731e-02 -9.5273453741880343e-02
39 1.3583699403986030e-01 7.1359222213997292e-02 3.6415542956628806e-02
40 2.4826377557322687e-01 -8.7545078947765323e-02 -1.6810450734482277e-01
41 -9.9940408667160155e-02 -4.7990932334050156e-02 9.9884783379563344e-02
42 -5.1291223401165813e-02 4.7496283547191202e-02 -9.4577003424099033e-04
43 3.2988332629179412e-02 -1.0775544344105276e-01 -1.4421909297187224e-01
44 7.4156020575267502e-03 -1.6440936142548804e-03 -6.8207536960046720e-03
45 6.0379992226191302e-02 1.2659562736103339e-01 2.3394684516017537e-02
46 -9.9942524249085951e-02 1.1237800722245612e-01 1.0203699454103866e-01
47 1.9442848972770918e-01 6.9497639530798572e-02 -1.3132256701126685e-01
48 7.8378396725857863e-02 -1.1885470662272486e-01 1.3371799785827665e-01
...

123
unittest/force-styles/tests/manybody-pair-airebo_00.yaml Normal file
View File

@ -0,0 +1,123 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 16:28:51 202
epsilon: 1e-07
prerequisites: ! |
pair airebo
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.airebo
pair_style: airebo 3.0 0 0
pair_coeff: ! |
* * CH.airebo C H
extract: ! ""
natoms: 48
init_vdwl: -184.961290756177
init_coul: 0
init_stress: ! |-
-1.5991107880755417e-02 1.7140062289608402e+00 -1.0794915656416637e+00 4.8928377143354418e-01 1.4299757801250498e-01 9.1729270327881118e-01
init_forces: ! |2
1 1.3152583785902394e-01 4.8753765297722407e-02 -1.5563723988713196e-01
2 -6.4677574125421855e-02 -3.6433365193474787e-02 -1.3515634466513748e-01
3 1.6366540055346573e-03 1.6053102235330685e-02 -1.4025763253580847e-02
4 -8.7465878593573243e-02 -4.5665446908147445e-02 6.9471852842624970e-02
5 1.3196006750610195e-02 -8.8650251156534021e-03 4.7800865230702150e-02
6 1.9299301808352459e-02 3.2589957088717370e-02 9.4282242729599730e-02
7 -3.4087548212679419e-01 -1.2294752667452695e+00 -5.1904944997164693e-01
8 6.0078617802455783e-02 2.0498628992936883e-02 -9.3398597244978704e-03
9 1.2467192886648326e-02 3.8099500610843495e-02 1.4081370285705760e-01
10 -1.2918644768262050e-01 -2.1668533156799785e-02 -1.3804629901508914e-01
11 3.2262037268716748e-01 1.1759176707599115e+00 5.8980717273254846e-01
12 1.4376037289299093e-02 6.2603438310488174e-02 8.4228698980900824e-02
27 4.7005361439318077e-02 -5.2408426176605377e-02 -5.5149578856349829e-02
21 -5.0710356947559279e-02 -1.4285676294952748e-01 -3.0103912730198391e-02
24 7.8265517181488331e-03 4.3251923864515054e-02 -5.8933854751528125e-02
13 -3.5716712652627103e-02 1.3735681410832867e-02 1.4393711826134470e-02
14 -2.7941716820501609e-02 3.1552257494521507e-02 -4.2877340897456456e-02
15 1.5196317529582337e-02 -2.4839376668334828e-02 -5.3559475071731644e-02
16 7.3420523773577977e-03 3.7613136334306359e-02 -2.8703713987937803e-02
17 1.5584476459449964e-02 9.8879114554081271e-03 5.0428356540854230e-02
18 -1.1905338802559173e-04 6.3435717951509374e-03 3.8589803704210474e-02
19 -3.6317481447328021e-02 1.5667256621317516e-01 5.7218527576755107e-02
20 4.5103361944769826e-02 -5.6143964618761297e-02 1.1055811359300005e-01
22 2.1264619496304038e-02 -5.8783062697015775e-02 5.6556265461199795e-03
23 4.1238140118919062e-02 -9.3062149465309579e-03 -5.7265617948053335e-02
44 -2.7501983884904435e-03 -7.1276666877394812e-03 -5.4002244001689348e-03
25 -9.4094738859907934e-02 7.9609978294326034e-04 -7.8044314532108583e-02
26 4.4149651971254422e-02 1.1780662578757373e-02 5.7158432441624774e-02
28 3.4569663809708134e-02 -2.0908322434320625e-01 -2.7708578780154147e-02
29 5.2910800566559682e-04 6.4293440655586787e-02 -9.5734647942841478e-02
30 -2.5656282692781196e-02 8.9866518259576811e-02 7.6113053684404353e-02
31 3.4736314391823564e-02 1.0807969068365202e-01 1.4868993579665887e-01
32 1.7988755611627966e-02 -3.0751094993370962e-02 -8.7482941885915211e-02
33 -9.3425588225226341e-03 -2.1584491055374688e-02 -9.3877008553606200e-02
34 -1.5684631199890900e-02 1.5044628958073569e-03 1.4853366946912826e-02
35 3.1768878922333800e-02 -3.8885849858596389e-02 5.5946517738598732e-02
36 -1.8964161137310365e-02 2.3983785394224535e-02 3.0086185086425243e-02
39 -1.9729521703836572e-02 -6.3932341883306376e-02 -3.2518573786006422e-02
37 -1.3157059382780328e-01 1.5168014676918418e-01 4.1142179440578630e-04
38 -1.5988753846897796e-03 -2.5960455382179282e-02 2.0267750800645690e-02
40 1.6488495970003630e-01 -2.1535919097797926e-01 -3.0400741445342494e-02
41 -2.3107048489258319e-02 9.3912679031607021e-02 7.4598236747208668e-03
42 5.2864856296723328e-02 4.7976966093041584e-02 -5.4878418640677884e-02
43 -3.4984194842396499e-01 2.7616124926611707e-01 3.3585356232387786e-02
45 1.8178724152826475e-01 -1.8028798863029671e-01 -3.3398498292016243e-02
46 7.6023397517703095e-02 -2.2544487533539470e-01 4.2072193193403246e-02
47 -7.6877574240748030e-04 5.5783708545097566e-02 -2.0995954025529923e-02
48 5.1056308529232042e-02 8.5470102504109025e-02 6.8395640494008869e-02
run_vdwl: -185.084340567887
run_coul: 0
run_stress: ! |-
-1.3323153386673774e+00 6.5009894327154760e-02 -1.7326291586383442e+00 4.9671868735735564e-01 2.8136179703319608e-02 5.7806981457586715e-01
run_forces: ! |2
1 6.8355528493844298e-02 -1.1944451443270802e-01 -4.4125204825235098e-01
2 -1.2861924608968991e-01 -4.4137097431923344e-02 -1.2751824466012474e-01
3 8.1494435661480014e-02 -3.6920590518428054e-03 1.0040642950505263e-01
4 3.7527017608456914e-01 6.6940856681461991e-02 5.8019895967875557e-01
5 -1.8393789675484831e-01 -1.5834568564675960e-01 -8.6224034419114470e-02
6 -1.7282212455395130e-01 4.5083734857249647e-02 3.1197253351678889e-02
7 -3.3619376905194437e-01 -5.8091977753188084e-01 -5.8107276386347717e-01
8 1.0273233422549642e-01 -8.5412334130676976e-02 5.6323287362551079e-02
9 -1.3215510856196822e-02 -3.8099218776399491e-02 2.0437541579240195e-01
10 1.6412187218573659e-01 4.5430627507431653e-01 -7.0297693657988702e-01
11 -4.9902630586834862e-02 6.7017696686888217e-01 8.2705477529688232e-01
12 5.2147711171131816e-02 -1.6146646227932876e-01 1.8929213157343128e-01
27 4.0569120071207609e-02 -4.4990684200391068e-02 -4.9804224785798434e-02
21 1.6856210984353245e-01 -7.9511292426074076e-02 1.0001675896785096e-02
24 -9.2732980601280657e-02 -1.0950138658861922e-02 -4.0836736654732086e-02
13 6.4751997045543686e-02 -3.5563305441624971e-01 1.2820269624458880e-01
14 -1.5333471357819128e-01 1.5914151143699928e-02 -6.5037280503974712e-02
15 1.2286738982966094e-01 1.9265004204325895e-01 -4.9637041122573833e-02
16 -1.0852990429909931e-01 7.3201982309721483e-02 -2.4712787611616815e-01
17 6.0229575881071917e-02 -1.8934283782071015e-02 6.7629621559359809e-02
18 9.6466429473633097e-02 -9.9301800509148969e-02 1.5137717899747341e-01
19 -7.7003389183944088e-02 -2.3023763423969890e-02 4.8266701905256490e-02
20 -1.7916905871455191e-01 1.9867797610853855e-01 4.8402207345646708e-02
22 3.4304140788237750e-02 1.3519423218540497e-01 6.6300981648753990e-02
23 6.2839752037413682e-02 -2.6370577409609117e-02 -1.1545103162740503e-01
44 7.4865147797376075e-04 -1.9134731646395786e-03 -2.0910975730097647e-03
25 -1.2036034340714141e-01 5.2468101598679873e-02 4.3362109026140239e-02
26 -1.3709346740420025e-01 -9.5632079961340877e-02 5.9007750969542250e-02
28 -6.4018377994091560e-02 6.0553928500104437e-02 -1.8776358251620712e-01
29 9.6890302093696382e-02 -1.2338057085228121e-01 6.7295979231108971e-03
30 1.5163669686192729e-01 -1.4218642480904720e-01 7.9473882014891972e-02
31 3.1597012409922437e-02 1.8162006569087685e-01 8.0853434851491893e-02
32 -1.5574245261504957e-01 -1.4903833490853655e-02 -5.9160677478346482e-02
33 1.4736721012005907e-01 -3.2985065985107143e-02 -6.7005897560507538e-02
34 2.2444726480772675e-01 1.4487810359056891e-01 7.1462055528190113e-02
35 -8.5673030495807490e-02 6.1015455839103921e-02 1.2177185351699812e-01
36 -8.9050814377041709e-02 -9.1447680120703895e-02 -1.4873052627530475e-01
39 1.5210289064479374e-01 6.3318639778475738e-02 2.3309631651053708e-02
37 -6.2333640474717122e-01 5.1087346671760403e-02 1.7873483824820902e-01
38 1.1822724805114426e-01 1.3806051076594161e-03 -7.8201063267624660e-02
40 2.9670421707793115e-01 -1.4891122500091292e-01 -2.2577727039126999e-01
41 -1.1163722101360789e-01 -1.6291547452462640e-02 1.1570402265470292e-01
42 -2.8439534417055767e-02 4.1199861152822509e-02 -2.5621427173460498e-02
43 -3.1571378405888584e-01 3.7002322228513365e-02 -1.2890733821154285e-01
45 2.7239277705401937e-01 7.6632675253599444e-03 -9.6378796865211891e-03
46 -7.4845763922132422e-02 2.0438477364830343e-02 1.4619059575391516e-01
47 1.9442828039042842e-01 7.3643646110724048e-02 -1.5176869728387757e-01
48 1.2011729494053558e-01 -1.3053139348677081e-01 1.5597458770641501e-01
...

123
unittest/force-styles/tests/manybody-pair-airebo_m.yaml Normal file
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@ -0,0 +1,123 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 16:26:25 202
epsilon: 1e-07
prerequisites: ! |
pair airebo/morse
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.airebo
pair_style: airebo/morse 3.0 1 1
pair_coeff: ! |
* * CH.airebo-m C H
extract: ! ""
natoms: 48
init_vdwl: -184.906791169779
init_coul: 0
init_stress: ! |-
-1.9905840837585734e-01 9.9992116160260081e-01 -8.7107008837839661e-01 3.8867690764878343e-01 1.6780936142412156e-01 1.2045504927890958e+00
init_forces: ! |2
1 -2.0517729766528860e-02 -1.4262995534169765e-02 -7.7963887627594861e-02
2 -2.3292944549651143e-02 -6.7249828039017299e-03 -7.6793499917455169e-02
3 -1.4092849573913088e-02 3.1805962926497053e-02 -3.4138357265727254e-02
4 2.1899004604710474e-03 -4.1989704976489765e-03 6.0201335634925482e-03
5 2.0241700654822448e-02 -1.5556027189412708e-02 2.6728671619349303e-02
6 1.1456048207589772e-02 4.4358273015205740e-03 9.1675791034385529e-02
7 -3.4229132775085536e-01 -1.1972452864837069e+00 -5.5203863487263571e-01
8 5.6656469172808935e-02 2.2263235858918210e-02 -2.8744416882031344e-03
9 7.0652957250645796e-03 1.2292922029980341e-03 6.8027547762351426e-02
10 1.6474826872584381e-02 5.1697228896774222e-02 -4.6429635472860976e-02
11 2.7359825402660776e-01 1.1591131630022211e+00 5.7604317521182036e-01
12 -1.6966183404425326e-02 2.0005776678633208e-02 7.4285303443834383e-02
25 -1.0348914179117446e-02 -1.5363032067927010e-02 3.8497206556342453e-03
26 3.6217728899200518e-03 -5.9579941688302062e-03 1.8307533288494764e-02
27 3.9412960252465476e-02 -5.4780576877686678e-02 -5.3261154604627423e-02
28 2.0208534504483162e-03 2.1660794039467311e-03 -1.0074165724085796e-02
29 3.1523279098070039e-02 1.3231992100660369e-02 -4.1037220112554042e-02
30 -1.7935081092400468e-02 -2.2567940364334811e-03 3.0924622213973543e-02
31 2.4301072874938292e-02 -2.0260797985721227e-02 -2.9066138023701869e-02
32 2.1291997787850396e-02 2.0049030065209292e-02 -2.8173565609265250e-02
33 3.8103121956027056e-03 2.0953495479834640e-02 -5.0688470245415417e-02
34 -3.5368448227485742e-02 4.0323812525656016e-04 1.2036955050128079e-02
35 2.1975636221484500e-03 -3.4548771183920565e-02 6.1836819899349076e-02
36 -1.0160663159000431e-02 2.3509241970262711e-02 2.8066559971084468e-02
13 -2.0459845454245021e-02 -4.1468146718981668e-03 -1.9151815940882014e-02
14 -2.3418059180109290e-02 3.0544955460059132e-02 -4.9090761147108801e-02
15 1.1656783637493524e-02 -2.8358346908418989e-02 -4.0123034264605187e-02
16 1.2765577695696089e-02 2.6181592218778943e-02 1.3256906225680189e-02
17 1.5271823911694370e-02 -1.9104098352645177e-02 1.4787739004554422e-02
18 -9.5060935539167460e-03 1.9643783746141224e-03 5.6998482114197217e-02
19 1.4229646387889518e-02 -3.5381316056916153e-03 7.7461982718596972e-03
20 4.5404064978554808e-02 -9.7586517126307219e-03 3.8251778495346195e-02
21 -6.3057799134156184e-02 -5.1054562301407494e-02 2.3619313205612120e-02
22 -6.2315350167798204e-03 1.1745903233472599e-02 2.8902034055890333e-03
23 -9.7471817248659821e-03 8.6921151015094036e-03 -1.1241037752092215e-02
24 1.8650178962035604e-02 3.2818240007903177e-02 -3.1102047239755275e-02
37 -8.7435994030670393e-03 3.1191405936012743e-04 1.7887396320730308e-03
38 2.5273964519169851e-03 -1.1504733773486877e-02 -1.3157241144539459e-02
39 -4.0646716094586713e-02 6.4275738930320136e-03 -5.4473387074653688e-03
40 1.0568584242762576e-02 1.9565157477192006e-03 -2.0095242662941738e-04
41 3.2440796644272754e-02 -1.6908051806037914e-02 -1.3019233412209725e-02
42 9.0435754174252661e-03 6.5794830651171431e-03 -3.6354784764202321e-02
43 -4.9001503636347888e-03 2.6746242116619755e-02 9.4368754420029784e-03
44 4.8308252882241862e-03 -5.8630425989018757e-03 -1.0391993922486365e-02
45 1.9202706435960823e-02 -3.5826931807379711e-02 -1.1278558300301649e-02
46 -1.2686955525069661e-02 1.5757428775066942e-02 7.5875168576671499e-03
47 1.3552850486712849e-02 -1.4399850633487542e-03 1.9372348907855261e-02
48 -3.5635040678223824e-02 1.8069673365221146e-02 4.9559034910065504e-02
run_vdwl: -184.884287638713
run_coul: 0
run_stress: ! |-
-1.7553297389663807e+00 -2.0601635049893026e+00 -1.2914715105335668e+00 -1.2164852300255997e-01 -4.6612665537491982e-01 -1.7584106513907777e-01
run_forces: ! |2
1 -4.7056658298582076e-04 -1.4634222942799394e-01 -3.1706476526805027e-01
2 -1.3535142579879833e-01 -3.4314289056189752e-02 -1.0367582735591681e-01
3 6.8650003463217715e-02 -8.3697069795512120e-03 9.6833809476059018e-02
4 4.2071591222775861e-01 1.7283632620651795e-01 3.9136383645688072e-01
5 -1.7865994780460992e-01 -1.4611726831783364e-01 -1.1398589448509859e-01
6 -1.7784101851934428e-01 4.5618526085822425e-02 1.8657271970413374e-02
7 2.3090519777513271e-01 9.6499512779086294e-01 3.5569275071901496e-01
8 6.8680141620648019e-02 -6.5043644160050693e-02 3.3101755591902426e-02
9 1.4039981406452870e-02 -5.8844391944973380e-02 9.9688858750920539e-02
10 5.3646218762077855e-02 4.9904730056839725e-01 -2.3006541661968963e-01
11 -4.4688380209968831e-01 -1.0148824359301210e+00 -3.2575486748268678e-01
12 5.9125769005741756e-02 -1.6455074843131096e-01 1.4182565053188184e-01
25 -5.8830023005069586e-02 5.5493152701298960e-02 8.9356007987085137e-02
26 -1.6126938215990105e-01 -1.0589550989698598e-01 4.4457820280718992e-02
27 3.2050225113605772e-02 -4.6858682187267103e-02 -4.6030115729389323e-02
28 -7.5947731462843282e-02 1.3782694351300281e-01 -1.7799302352415669e-01
29 1.0756252212717538e-01 -1.2493903809259364e-01 3.7463632651968878e-02
30 1.5346237725582387e-01 -1.7193789085169181e-01 5.7093382017703226e-02
31 3.7100886471736753e-02 6.6328162647684819e-02 -6.8241776528602388e-02
32 -1.5386863547969926e-01 3.1563293915620398e-02 -1.1714437764915764e-02
33 1.4713421544405372e-01 2.1760039530633707e-04 -3.2616373504918299e-02
34 1.9064328958682114e-01 1.4591501668099530e-01 9.8409456596864342e-02
35 -9.9846542261889978e-02 5.2704676893072323e-02 9.6991422347650041e-02
36 -7.6502955446541621e-02 -8.5095668829058016e-02 -1.3897135591211321e-01
13 7.4818684100851671e-02 -3.6120445920708949e-01 9.3359386334273653e-02
14 -1.5618766168829912e-01 2.0408313847255815e-02 -6.3657252717194857e-02
15 1.3274432075484421e-01 1.8890222305075144e-01 -5.3774497785697782e-02
16 -1.0939749808088689e-01 7.0297915308787498e-02 -2.0655632465075238e-01
17 6.6926827327773053e-02 -4.4104673887093666e-02 3.3117350168894881e-02
18 8.4614454722492821e-02 -1.0145181052862164e-01 1.6550368839223134e-01
19 -4.1619642190982541e-02 -9.6396190853089911e-02 4.1403847715373324e-02
20 -1.9839035226178811e-01 2.1599992066411777e-01 -1.3457232824090459e-02
21 1.5383852967224548e-01 -7.2701207696353312e-02 -5.0818378502930973e-04
22 -9.4230270862067055e-03 1.7342238753231365e-01 9.0815029821744414e-02
23 3.4558368487069897e-02 -1.2078171184596179e-02 -9.1321557338724546e-02
24 -4.7349089756643828e-02 7.0930724599967106e-03 9.2840611032212628e-03
37 -5.9216580817461095e-01 1.2321315564060400e-02 1.7075406198563545e-01
38 1.3228377510993414e-01 -1.4179759288390884e-02 -9.3273292141222208e-02
39 1.4106998279682412e-01 7.9136335255856782e-02 3.3231256275553296e-02
40 2.4863765861074733e-01 -8.9429039881233977e-02 -1.8767583738581864e-01
41 -9.8668584541866278e-02 -5.0568392084021939e-02 9.8367911149062015e-02
42 -4.9260030547804493e-02 4.8085923600047889e-02 -1.2364163270556597e-02
43 -1.1397987292289991e-02 -1.4101799789272826e-01 -1.4770764058051941e-01
44 6.9144141741118775e-03 -2.2619416778199885e-03 -6.2863438078055783e-03
45 1.0662201618495948e-01 1.1264787973634517e-01 1.1636487874690335e-02
46 -1.4095023595362419e-01 1.1420276586190301e-01 1.2027784751424971e-01
47 1.8817799678511232e-01 7.9435207983366785e-02 -1.2950610265865653e-01
48 6.5358179209163397e-02 -1.3591423997672408e-01 1.4351569940761391e-01
...

123
unittest/force-styles/tests/manybody-pair-airebo_m00.yaml Normal file
View File

@ -0,0 +1,123 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 16:29:04 202
epsilon: 1e-07
prerequisites: ! |
pair airebo/morse
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.airebo
pair_style: airebo/morse 3.0 0 0
pair_coeff: ! |
* * CH.airebo-m C H
extract: ! ""
natoms: 48
init_vdwl: -184.961290756177
init_coul: 0
init_stress: ! |-
-1.5991107880755417e-02 1.7140062289608402e+00 -1.0794915656416637e+00 4.8928377143354418e-01 1.4299757801250498e-01 9.1729270327881118e-01
init_forces: ! |2
1 1.3152583785902394e-01 4.8753765297722407e-02 -1.5563723988713196e-01
2 -6.4677574125421855e-02 -3.6433365193474787e-02 -1.3515634466513748e-01
3 1.6366540055346573e-03 1.6053102235330685e-02 -1.4025763253580847e-02
4 -8.7465878593573243e-02 -4.5665446908147445e-02 6.9471852842624970e-02
5 1.3196006750610195e-02 -8.8650251156534021e-03 4.7800865230702150e-02
6 1.9299301808352459e-02 3.2589957088717370e-02 9.4282242729599730e-02
7 -3.4087548212679419e-01 -1.2294752667452695e+00 -5.1904944997164693e-01
8 6.0078617802455783e-02 2.0498628992936883e-02 -9.3398597244978704e-03
9 1.2467192886648326e-02 3.8099500610843495e-02 1.4081370285705760e-01
10 -1.2918644768262050e-01 -2.1668533156799785e-02 -1.3804629901508914e-01
11 3.2262037268716748e-01 1.1759176707599115e+00 5.8980717273254846e-01
12 1.4376037289299093e-02 6.2603438310488174e-02 8.4228698980900824e-02
27 4.7005361439318077e-02 -5.2408426176605377e-02 -5.5149578856349829e-02
21 -5.0710356947559279e-02 -1.4285676294952748e-01 -3.0103912730198391e-02
24 7.8265517181488331e-03 4.3251923864515054e-02 -5.8933854751528125e-02
13 -3.5716712652627103e-02 1.3735681410832867e-02 1.4393711826134470e-02
14 -2.7941716820501609e-02 3.1552257494521507e-02 -4.2877340897456456e-02
15 1.5196317529582337e-02 -2.4839376668334828e-02 -5.3559475071731644e-02
16 7.3420523773577977e-03 3.7613136334306359e-02 -2.8703713987937803e-02
17 1.5584476459449964e-02 9.8879114554081271e-03 5.0428356540854230e-02
18 -1.1905338802559173e-04 6.3435717951509374e-03 3.8589803704210474e-02
19 -3.6317481447328021e-02 1.5667256621317516e-01 5.7218527576755107e-02
20 4.5103361944769826e-02 -5.6143964618761297e-02 1.1055811359300005e-01
22 2.1264619496304038e-02 -5.8783062697015775e-02 5.6556265461199795e-03
23 4.1238140118919062e-02 -9.3062149465309579e-03 -5.7265617948053335e-02
44 -2.7501983884904435e-03 -7.1276666877394812e-03 -5.4002244001689348e-03
25 -9.4094738859907934e-02 7.9609978294326034e-04 -7.8044314532108583e-02
26 4.4149651971254422e-02 1.1780662578757373e-02 5.7158432441624774e-02
28 3.4569663809708134e-02 -2.0908322434320625e-01 -2.7708578780154147e-02
29 5.2910800566559682e-04 6.4293440655586787e-02 -9.5734647942841478e-02
30 -2.5656282692781196e-02 8.9866518259576811e-02 7.6113053684404353e-02
31 3.4736314391823564e-02 1.0807969068365202e-01 1.4868993579665887e-01
32 1.7988755611627966e-02 -3.0751094993370962e-02 -8.7482941885915211e-02
33 -9.3425588225226341e-03 -2.1584491055374688e-02 -9.3877008553606200e-02
34 -1.5684631199890900e-02 1.5044628958073569e-03 1.4853366946912826e-02
35 3.1768878922333800e-02 -3.8885849858596389e-02 5.5946517738598732e-02
36 -1.8964161137310365e-02 2.3983785394224535e-02 3.0086185086425243e-02
39 -1.9729521703836572e-02 -6.3932341883306376e-02 -3.2518573786006422e-02
37 -1.3157059382780328e-01 1.5168014676918418e-01 4.1142179440578630e-04
38 -1.5988753846897796e-03 -2.5960455382179282e-02 2.0267750800645690e-02
40 1.6488495970003630e-01 -2.1535919097797926e-01 -3.0400741445342494e-02
41 -2.3107048489258319e-02 9.3912679031607021e-02 7.4598236747208668e-03
42 5.2864856296723328e-02 4.7976966093041584e-02 -5.4878418640677884e-02
43 -3.4984194842396499e-01 2.7616124926611707e-01 3.3585356232387786e-02
45 1.8178724152826475e-01 -1.8028798863029671e-01 -3.3398498292016243e-02
46 7.6023397517703095e-02 -2.2544487533539470e-01 4.2072193193403246e-02
47 -7.6877574240748030e-04 5.5783708545097566e-02 -2.0995954025529923e-02
48 5.1056308529232042e-02 8.5470102504109025e-02 6.8395640494008869e-02
run_vdwl: -185.084340567887
run_coul: 0
run_stress: ! |-
-1.3323153386673774e+00 6.5009894327154760e-02 -1.7326291586383442e+00 4.9671868735735564e-01 2.8136179703319608e-02 5.7806981457586715e-01
run_forces: ! |2
1 6.8355528493844298e-02 -1.1944451443270802e-01 -4.4125204825235098e-01
2 -1.2861924608968991e-01 -4.4137097431923344e-02 -1.2751824466012474e-01
3 8.1494435661480014e-02 -3.6920590518428054e-03 1.0040642950505263e-01
4 3.7527017608456914e-01 6.6940856681461991e-02 5.8019895967875557e-01
5 -1.8393789675484831e-01 -1.5834568564675960e-01 -8.6224034419114470e-02
6 -1.7282212455395130e-01 4.5083734857249647e-02 3.1197253351678889e-02
7 -3.3619376905194437e-01 -5.8091977753188084e-01 -5.8107276386347717e-01
8 1.0273233422549642e-01 -8.5412334130676976e-02 5.6323287362551079e-02
9 -1.3215510856196822e-02 -3.8099218776399491e-02 2.0437541579240195e-01
10 1.6412187218573659e-01 4.5430627507431653e-01 -7.0297693657988702e-01
11 -4.9902630586834862e-02 6.7017696686888217e-01 8.2705477529688232e-01
12 5.2147711171131816e-02 -1.6146646227932876e-01 1.8929213157343128e-01
27 4.0569120071207609e-02 -4.4990684200391068e-02 -4.9804224785798434e-02
21 1.6856210984353245e-01 -7.9511292426074076e-02 1.0001675896785096e-02
24 -9.2732980601280657e-02 -1.0950138658861922e-02 -4.0836736654732086e-02
13 6.4751997045543686e-02 -3.5563305441624971e-01 1.2820269624458880e-01
14 -1.5333471357819128e-01 1.5914151143699928e-02 -6.5037280503974712e-02
15 1.2286738982966094e-01 1.9265004204325895e-01 -4.9637041122573833e-02
16 -1.0852990429909931e-01 7.3201982309721483e-02 -2.4712787611616815e-01
17 6.0229575881071917e-02 -1.8934283782071015e-02 6.7629621559359809e-02
18 9.6466429473633097e-02 -9.9301800509148969e-02 1.5137717899747341e-01
19 -7.7003389183944088e-02 -2.3023763423969890e-02 4.8266701905256490e-02
20 -1.7916905871455191e-01 1.9867797610853855e-01 4.8402207345646708e-02
22 3.4304140788237750e-02 1.3519423218540497e-01 6.6300981648753990e-02
23 6.2839752037413682e-02 -2.6370577409609117e-02 -1.1545103162740503e-01
44 7.4865147797376075e-04 -1.9134731646395786e-03 -2.0910975730097647e-03
25 -1.2036034340714141e-01 5.2468101598679873e-02 4.3362109026140239e-02
26 -1.3709346740420025e-01 -9.5632079961340877e-02 5.9007750969542250e-02
28 -6.4018377994091560e-02 6.0553928500104437e-02 -1.8776358251620712e-01
29 9.6890302093696382e-02 -1.2338057085228121e-01 6.7295979231108971e-03
30 1.5163669686192729e-01 -1.4218642480904720e-01 7.9473882014891972e-02
31 3.1597012409922437e-02 1.8162006569087685e-01 8.0853434851491893e-02
32 -1.5574245261504957e-01 -1.4903833490853655e-02 -5.9160677478346482e-02
33 1.4736721012005907e-01 -3.2985065985107143e-02 -6.7005897560507538e-02
34 2.2444726480772675e-01 1.4487810359056891e-01 7.1462055528190113e-02
35 -8.5673030495807490e-02 6.1015455839103921e-02 1.2177185351699812e-01
36 -8.9050814377041709e-02 -9.1447680120703895e-02 -1.4873052627530475e-01
39 1.5210289064479374e-01 6.3318639778475738e-02 2.3309631651053708e-02
37 -6.2333640474717122e-01 5.1087346671760403e-02 1.7873483824820902e-01
38 1.1822724805114426e-01 1.3806051076594161e-03 -7.8201063267624660e-02
40 2.9670421707793115e-01 -1.4891122500091292e-01 -2.2577727039126999e-01
41 -1.1163722101360789e-01 -1.6291547452462640e-02 1.1570402265470292e-01
42 -2.8439534417055767e-02 4.1199861152822509e-02 -2.5621427173460498e-02
43 -3.1571378405888584e-01 3.7002322228513365e-02 -1.2890733821154285e-01
45 2.7239277705401937e-01 7.6632675253599444e-03 -9.6378796865211891e-03
46 -7.4845763922132422e-02 2.0438477364830343e-02 1.4619059575391516e-01
47 1.9442828039042842e-01 7.3643646110724048e-02 -1.5176869728387757e-01
48 1.2011729494053558e-01 -1.3053139348677081e-01 1.5597458770641501e-01
...

157
unittest/force-styles/tests/manybody-pair-bop.yaml Normal file
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@ -0,0 +1,157 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 08:47:16 202
epsilon: 1.0e-12
prerequisites: ! |
pair bop
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
comm_modify cutoff 14.0
post_commands: ! |
change_box all x final 0 14 y final 0 14 z final 0 14
input_file: in.manybody
pair_style: bop
pair_coeff: ! |
* * CdTeSe.bop.table Cd Cd Cd Cd Te Te Te Te
extract: ! ""
natoms: 64
init_vdwl: 364.079153050312
init_coul: -362.149690315186
init_stress: ! |2-
3.3966990987465391e+02 3.4618689287108629e+02 3.5156848915263754e+02 -1.3102148647712403e+01 7.4326391569063162e+01 7.7877176766647125e+00
init_forces: ! |2
2 -6.7657618631759320e+00 -1.9714098031450331e+00 -1.9574584176744636e+00
4 1.0073795610759633e+00 7.5990103200194462e-02 -5.8614142738747335e+00
5 -9.6916612925424761e-01 -5.7449962139494515e+00 6.5347260611804403e-01
9 -4.7372121746239149e+00 -3.6913333483613084e+00 -4.6722330861953925e+00
10 6.5517587473301320e-01 -1.7923448826721364e+00 -3.3434598459917941e+00
13 -2.7112085630579242e-03 6.8277139871033308e+00 -2.2967681340898873e+00
11 3.8967108732919096e+00 -7.4863880154293847e+00 2.7429474841013213e+00
12 -6.0786679901186860e+00 -6.5606904870075722e+00 -7.0097334945819778e+00
19 -1.7051822875205003e+00 -2.4963962264706905e+00 -1.0171419383091147e+00
21 5.2535601695601941e-01 -1.1442379692370610e+00 -7.5688704498758330e+00
8 2.2991025920759403e+00 3.2348220076122085e+00 -4.2554181134301299e+00
29 -2.9515619067627727e+00 3.6964468816763860e+00 -6.1091411229897217e+00
16 3.4260526614622595e+00 -1.3582336844726486e+00 8.0004094028242871e+00
27 2.9076777081348526e+00 -7.2234664630934009e-01 2.5896765519829730e+00
17 6.3109121239111241e+00 5.4271391393203663e+00 -5.0896847619900853e+00
18 -5.6029679425178438e+00 3.2287653035761439e+00 2.4808240180642303e+00
24 5.4793943041977211e-02 -5.3091883236113424e-01 -3.9702491353797651e+00
26 -7.6538149065316063e-01 -8.0209393058521639e-01 1.5253821301928547e+00
32 -3.1641759637807927e+00 -3.8887179334672979e+00 3.6371024153362974e+00
3 7.2828945770122666e-01 5.0746746934603495e+00 -5.2357860370670162e-01
1 2.9878128835774347e+00 3.6232079193306399e+00 -3.4190494158568923e+00
36 9.4554100886202516e-02 -4.0632108448704152e+00 7.5162502634858575e-02
37 -5.4896426605849733e+00 3.3497073647069810e+00 -2.4858333711053930e+00
7 -4.5026815551032362e+00 -4.9146963782824402e+00 1.4532565381955123e+00
41 -7.9419395483959665e-01 -3.7177238164899422e+00 -4.1004039149083282e-01
45 -1.8023567510083716e+00 1.0484554921422611e+00 -4.5031991967635960e+00
15 -2.6550018749979118e+00 7.4116035524664472e+00 -4.8785640639793701e+00
44 5.0745595651603175e+00 -5.3222158275140954e+00 1.1433849398407878e+00
33 5.2740664364980301e+00 -5.9924587745178206e+00 6.9488645221507763e+00
6 -9.6846313530244921e-01 4.7063849616364610e+00 1.7080520383161544e+00
49 -6.4790387967623753e+00 -5.1067927650861664e+00 -5.8398039126287351e+00
53 3.0358696560082143e+00 4.1465981272189882e+00 2.4970205255104476e+00
14 -2.2007084555052439e+00 5.5889331094398349e+00 1.1645038686485254e+00
23 3.3428784301885011e+00 5.6055975388833144e+00 1.8288572266250294e+00
40 6.1487390491364913e+00 -3.1471194692615514e+00 -2.0061243219260261e+00
57 6.6864389377393674e-01 -1.4293143155631594e+00 -6.5820341835587970e-01
61 -1.4122995154977305e+00 3.3786882898898583e+00 -2.0026259570256739e+00
31 2.8235069055251558e+00 1.0029513917910076e+00 8.9676078912529833e-01
48 4.1918055806946262e+00 2.0896352886038452e+00 -1.8960857449914978e+00
22 -8.8688410254286989e+00 5.9931333032237175e+00 -4.5163300472689407e+00
52 5.8245504749275669e+00 -5.6694210051322145e+00 6.3767288732700305e+00
30 -2.1733428452088170e+00 4.4305531038524091e+00 -1.6142368233992368e+00
56 -1.6711637522303655e+00 5.6437624670000481e+00 -1.7966404860118679e+00
60 -2.5613653424537404e+00 -7.4496034384791576e+00 -3.6119241718702568e+00
64 6.1865871833238231e+00 6.6770194193023533e+00 7.0072357693189105e+00
35 2.7108219798661657e+00 -5.7229975437790408e+00 2.7804868821946576e+00
39 4.9976230161028468e-01 1.4057044143573156e+00 1.7075684778185964e+00
42 -5.9251395098072077e+00 -3.0589360944757233e+00 -2.1037057648428517e-01
43 -3.1937882823257886e-02 -9.3088887425344939e+00 5.5939077706891682e-01
47 3.3571615219749580e+00 2.5333754416591745e+00 6.4749224854034670e+00
34 3.6319983575980341e+00 -4.9364126234068900e-01 4.2847049717273394e-01
38 -1.8402541213279926e+00 -3.3470208661635530e+00 2.3306996537380402e+00
51 -1.5659016606221563e+00 4.5292625031636931e+00 5.3067910507389762e+00
46 3.1668195336170962e-01 -3.3508790518989966e+00 8.4153924926837913e+00
55 7.2404286363884063e-01 -4.3826049365009201e+00 -4.3537813417676006e+00
59 4.3560941143105127e+00 1.9447058398794210e+00 -2.1942060052546348e+00
63 9.2037343963997085e+00 -1.4101187164290188e+00 -3.3925625337270975e+00
50 -4.7408183311934264e+00 9.3062023815190320e-01 1.8211432908588741e+00
54 6.6722010590671610e-01 3.0099048585519621e+00 1.7908413874842583e-01
58 3.8330262244172193e+00 -9.6204119537453447e-01 1.2981402971696039e+00
62 -3.5157184765854192e+00 6.7575744298784954e+00 -3.4529555923914099e+00
25 5.3681423297453723e-01 -1.0510350898224763e+00 5.4477656032387234e+00
20 -4.2428272235584821e+00 5.0649397606199544e+00 6.7132393552842489e+00
28 -1.1178971963308753e+00 -3.4704282371437234e-01 1.0724951546013367e+01
run_vdwl: 351.785836133929
run_coul: -357.532014697746
run_stress: ! |2-
3.2502861569484554e+02 3.3248530108814219e+02 3.3780581632472934e+02 -1.1265394480964254e+01 6.5895104375977297e+01 1.1568837976308686e+01
run_forces: ! |2
2 -6.4284410820684617e+00 -1.9894118842410569e+00 -2.0119074272464359e+00
4 1.0761378638596346e+00 1.3506540014811311e-01 -5.6559613986341910e+00
5 -1.0226964787807371e+00 -5.5034334318031704e+00 8.4968495316868742e-01
9 -4.6615484411764250e+00 -3.6245143840616842e+00 -4.5525928443167443e+00
10 2.6228771258712075e-01 -1.7695774689630435e+00 -2.4036217812779577e+00
13 9.4764664531173948e-01 5.7568072616007226e+00 -1.9566737186565777e+00
11 3.0821937526256549e+00 -6.7525343415425434e+00 2.0595210149575669e+00
12 -5.1947587608873889e+00 -5.5111239452835257e+00 -6.2370307870091555e+00
19 -1.8889969861524638e+00 -2.5775217471297580e+00 -9.5846490135697759e-01
21 6.9109055234252625e-01 -9.0637034046382270e-01 -7.3200875061337882e+00
8 2.0855691509530678e+00 3.1234762747355762e+00 -4.2380649857891548e+00
29 -2.5645133031881087e+00 3.2707414621059763e+00 -5.9760659563228975e+00
16 3.3561615871740091e+00 -1.7235512311356596e+00 6.8546620719382361e+00
27 2.6626074109614257e+00 -4.8824487035100628e-01 2.2463215939167060e+00
17 5.4676759723740886e+00 4.8149645136732175e+00 -4.5797881790297534e+00
18 -5.6254487783269411e+00 2.8280036616238733e+00 2.2775946470427892e+00
24 4.0268519702353522e-01 -9.4384801397092932e-01 -4.1004077349148185e+00
26 -9.0290284709195490e-01 -4.1279824598453319e-01 1.4734036561674229e+00
32 -2.8113601803223971e+00 -3.4637133712206327e+00 3.2388692481105417e+00
3 3.7291790123703505e-01 5.0418966614484724e+00 -1.8944386219202431e-02
1 2.6064160595481720e+00 3.1733493639320152e+00 -2.9962126802596867e+00
36 -3.4500225871777734e-01 -3.6484043147143077e+00 -4.6127854570157895e-01
37 -5.1780456429954160e+00 2.9005970197316882e+00 -1.9109146677325546e+00
7 -4.0128657104347187e+00 -4.1942698246003127e+00 7.6358037371075382e-01
41 -3.9995258401325662e-01 -3.5673491332867528e+00 -4.4269791600961596e-02
45 -1.9370751044809944e+00 2.8595487004431830e-01 -3.7921074366615963e+00
15 -1.8808775679916470e+00 6.4712927193613030e+00 -3.8667064978564794e+00
44 4.7905078082882548e+00 -4.7686063239762566e+00 4.9849631958514096e-01
33 4.5334576000498936e+00 -5.1255175507461272e+00 5.8788497092034779e+00
6 -3.4138813927398742e-01 4.1965254501856384e+00 1.6295820475598599e+00
49 -6.4665139894018902e+00 -4.7796570404318972e+00 -5.4301967622702261e+00
53 2.7239405096565088e+00 3.8778410341278131e+00 2.8212956803496612e+00
14 -2.3147495381157883e+00 5.0137175130809695e+00 1.2672503214154052e+00
23 3.2730973659862550e+00 5.3647978520243127e+00 1.5760460947160091e+00
40 5.8681115056022888e+00 -2.5555657086470598e+00 -1.9185736945695473e+00
57 5.4706955248333455e-01 -1.6901453459815567e+00 -6.5298854847136345e-01
61 -1.1617906296121197e+00 3.2031258967649876e+00 -1.6519131093739499e+00
31 2.9313114356603180e+00 9.9192359289695309e-01 8.4371205219677503e-01
48 4.0435368126557805e+00 2.2542969385734208e+00 -1.9622097712351030e+00
22 -7.7074375979699949e+00 5.3826506692414577e+00 -3.4086660371764976e+00
52 5.0604948986047553e+00 -4.3251500424307938e+00 5.2466196063559627e+00
30 -1.9309649892470224e+00 4.0610325584742792e+00 -1.4111807875518345e+00
56 -1.4398037292777492e+00 5.0922050222811857e+00 -1.5231351422560362e+00
60 -2.3586401663444279e+00 -6.6149057003353606e+00 -3.3904476747968268e+00
64 5.6160139995824165e+00 6.2252165512934523e+00 6.5300959010856774e+00
35 2.4561350466935026e+00 -5.1779350983190220e+00 2.5063565141049269e+00
39 2.0478584393521634e-01 1.1628817589633458e+00 1.6533790874978509e+00
42 -5.3953278191144625e+00 -3.0726027723562344e+00 -2.4136088292066518e-01
43 -1.1159324203179266e-01 -8.5707375268285855e+00 4.8560236506779320e-01
47 2.8929308692555633e+00 2.2376987077384287e+00 6.0722862344458672e+00
34 3.7556766831686166e+00 -5.5567698189182013e-01 4.5146116239050049e-01
38 -1.6827392499482428e+00 -3.2249867743527743e+00 2.1221499243998383e+00
51 -1.7328156337978344e+00 4.1114754026224682e+00 4.9683989313620307e+00
46 6.2243842744659084e-01 -3.1132272922744511e+00 8.0184356980255238e+00
55 2.5983790393762567e-02 -3.7932385314603665e+00 -3.2529207105424476e+00
59 4.0783392061320560e+00 1.8702149414754154e+00 -1.9520143148375737e+00
63 8.5318360113418468e+00 -1.0716110293219621e+00 -3.0838079119642754e+00
50 -4.5186944717635411e+00 7.7642615579205776e-01 1.6773835851206986e+00
54 6.2796992329714940e-01 3.0057545019380294e+00 5.8373247242377198e-02
58 3.5386252221039540e+00 -3.5140458991781304e-01 7.3232643627886984e-01
62 -2.8330884129493548e+00 6.1396705491527532e+00 -2.9199756394784822e+00
25 4.5314736481101126e-01 -8.4352784134735936e-01 5.3236718065537580e+00
20 -3.4345613967938782e+00 4.2350346298868669e+00 6.0567433903552494e+00
28 -1.3042049508762901e+00 -2.9347623554693669e-01 9.6983385398395061e+00
...

155
unittest/force-styles/tests/manybody-pair-comb.yaml Normal file
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@ -0,0 +1,155 @@
---
lammps_version: 5 May 2020
date_generated: Tue May 26 19:30:51 202
epsilon: 1.0e-12
prerequisites: ! |
pair comb
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody-charge
pair_style: comb
pair_coeff: ! |
* * ffield.comb Si Si Si Si Si Si Si Si
extract: ! ""
natoms: 64
init_vdwl: -275.751881079493
init_coul: 0
init_stress: ! |2-
3.8073194277509302e+01 4.1007495365110245e+01 4.4067573198243295e+01 -6.7552732749378990e+00 2.6726661722305337e+01 2.8094275792955896e+00
init_forces: ! |2
1 -7.7773551907908711e-01 2.8247596543345734e+00 1.3079009269893760e+00
2 -1.8152130072687704e+00 -1.2009468378400960e+00 -1.4751291672023381e+00
3 9.6298807688507981e-01 1.7113302865301083e-01 -8.9536582016243094e-01
4 -2.1176913938245869e+00 2.6189129211243767e+00 5.8603896379596510e-01
5 -1.9942883655888430e+00 -3.0219263787122536e-01 1.0216678225038286e-02
6 1.6910572153724987e-01 3.3936919390381699e+00 1.3904510251446307e+00
7 -7.8449600623721460e-01 -8.1141746577965734e-01 3.2110189378671823e+00
8 3.0538058013638020e-01 8.3551040448756386e-01 -1.3235929328413472e+00
9 -5.5780850209701516e-01 -2.3192138146720582e+00 -1.9907066175323656e+00
10 7.6250831093931021e-02 -1.9542588043709501e+00 -2.6688334461821070e+00
11 3.0386034695914814e+00 -3.5004996957229046e+00 2.9675425165642775e+00
12 -5.3314164643294344e+00 -3.8204324736925050e+00 -2.8063654353378009e+00
13 -4.4732786013323639e-01 4.7570778058875591e+00 -1.4163546943501750e+00
14 -1.5602916114539045e+00 3.9210941524724778e+00 2.3900632778944365e-02
15 -3.7176305594445793e+00 4.6429988530036121e+00 -2.8372682457950518e+00
16 1.7066805653544286e+00 -1.1066100973446247e-01 5.9242603096373996e+00
17 2.3198336153127173e+00 2.9483597098343073e+00 -3.5039826869216242e+00
18 -3.9996692170122827e-01 3.0854391946539117e-01 3.3694424553353182e+00
19 -1.2571312575531866e+00 -2.7334357936792051e+00 -3.8628454598797485e-01
20 -5.7425222661453832e+00 2.0343375133520780e-01 1.0224770474164471e+00
21 2.0536115751696906e+00 8.2665019797045047e-01 -2.0125073941326148e+00
22 -4.9825508533193865e+00 4.1151022895598945e+00 -4.6945991414982364e+00
23 1.9773508934595492e+00 3.2592055302022600e+00 1.0700298947591267e+00
24 1.8894804040829110e+00 1.0247427913411720e+00 3.0353789059074590e+00
25 7.6035693028898077e-01 -1.4868825364745319e-02 1.3589049480606676e+00
26 1.4158978505625192e-01 -3.1434409104898958e-01 1.0844263743748441e+00
27 2.2738874624511634e+00 -1.9314391781323362e-01 1.6015209849078811e+00
28 4.3258413945855168e-01 1.9896686584754573e+00 3.9089144709495542e+00
29 -3.0609567514736478e+00 1.0785760202953767e+00 -1.4442481625890624e+00
30 -1.4604020796936199e+00 8.7509293399206489e-01 -8.7234062201891849e-01
31 -1.3639960830898401e+00 1.5020815417757769e+00 -1.5372952064727685e-01
32 -2.7924706099917005e+00 7.7513917762024498e-01 -8.9981286693726581e-01
33 4.3462516719039055e+00 -2.5890297595737608e+00 2.9130917791315953e+00
34 8.6702948604247421e-01 -6.6915597072292776e-02 4.0173126227729838e-02
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...

155
unittest/force-styles/tests/manybody-pair-comb3.yaml Normal file
View File

@ -0,0 +1,155 @@
---
lammps_version: 5 May 2020
date_generated: Tue May 26 19:34:40 202
epsilon: 1.0e-13
prerequisites: ! |
pair comb3
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody-charge
pair_style: comb3 polar_off
pair_coeff: ! |
* * ffield.comb3 C C C C N N N N
extract: ! ""
natoms: 64
init_vdwl: -4.262196799538
init_coul: 0
init_stress: ! |-
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init_forces: ! |2
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run_vdwl: -8.49268945242757
run_coul: 0
run_stress: ! |-
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48 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
49 5.0701430226628075e+00 6.0463196913822923e+00 6.8179001643010757e+00
50 -3.9037131687346279e-03 5.4811939162223815e-03 -9.0308942205962763e-05
51 3.9473009737523754e+00 -4.5285103708642120e+00 -3.6193454999534920e+00
52 -7.3277038458522554e+00 7.1037425858553762e+00 -8.8797730740548300e+00
53 -5.0817480094222063e+00 -6.0513157240114719e+00 -6.8214346690872816e+00
54 -1.2571926096430224e+00 1.1019241455456459e+00 1.3725852315450791e+00
55 -4.3947828280151535e+00 4.8453501895858855e+00 4.0595637281885981e+00
56 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
57 9.3904984905926990e-04 8.8840016048667321e-03 -4.2850449790286646e-03
58 1.0863597548913782e-02 2.6848117403995568e-03 -1.2614764022259679e-03
59 -6.5833231226638445e+00 -6.0935937724583598e+00 4.9517495139799950e+00
60 7.2005497067801461e+00 7.8887466219189948e+00 8.1202714484072249e+00
61 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
62 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
63 -3.9875093604492866e+00 3.2813977842968987e+00 4.6497082934375324e+00
64 -7.2108390600335159e+00 -7.8978718354169333e+00 -8.1203029379823484e+00
...

155
unittest/force-styles/tests/manybody-pair-gw.yaml Normal file
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@ -0,0 +1,155 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 06:34:15 202
epsilon: 5.0e-13
prerequisites: ! |
pair gw
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: gw
pair_coeff: ! |
* * SiC.gw Si Si Si Si C C C C
extract: ! ""
natoms: 64
init_vdwl: -175.936189332503
init_coul: 0
init_stress: ! |-
-5.8276420551105821e+02 -5.8346830418436662e+02 -5.9635186090956915e+02 -4.0793904942361108e+00 -2.1745769426357356e+01 6.6659517988421783e+01
init_forces: ! |2
2 4.2357502846692050e+00 -1.0684948194982658e+01 7.8771260447967384e-01
5 5.6356217986200070e+00 5.0000768669845739e+00 7.2555453803852439e+00
4 1.3053845228045087e+00 -1.1939969136779807e+00 1.1402808300021505e+01
9 -1.4781063062061760e+01 3.8439767160068050e-01 1.1989506818951920e+00
11 2.2298859075728452e+00 4.2642036622917443e+00 7.9491883549356395e+00
13 -8.1934442969032362e-01 -2.9671165161482826e+00 7.1910517613949643e-01
8 -3.3071119986187840e+00 -8.5637325073483850e-01 1.7806260554154885e-01
27 1.7416046508201783e+00 -8.0463285375032374e+00 4.5451811986594876e-01
12 8.5883724596626809e+00 -8.0924194026005534e+00 -5.8623322353813272e+00
16 -7.0067366748220881e+00 6.2830854151483777e+00 3.7585497395851859e+00
17 9.0905582651496228e+00 3.4397567563062226e+00 6.2865859384567289e+00
18 -3.7214378635474126e+00 -3.6025131340548784e+00 1.8833585588346959e+00
21 -2.7802773760060555e+00 -1.0907996739970134e+01 1.2455850331305434e+00
19 4.2329545594690948e-01 -3.9381769512998726e+00 -8.3399572256640369e+00
29 4.3809985053476472e+00 8.7006006280132819e+00 -2.5085295217060066e+00
24 4.8832090771515020e+00 7.1126931295568605e+00 1.8948749694354730e+00
26 6.4193598371022759e-02 2.7384662279991095e-01 -7.1402609412555469e+00
1 -8.7926636042793973e+00 -1.7562715016439774e+00 -4.5862136805468579e-01
32 8.0683746340921250e+00 4.8645101145691445e+00 -4.2398095537132292e+00
7 -3.4705773220172071e+00 -6.8307531883308439e+00 -6.9347131449224149e+00
15 5.3938836431044468e-02 -9.2248237708860614e-01 -9.3587492833217585e+00
33 -9.4005252571549924e+00 -6.1931403820138788e+00 4.8929083518309726e+00
6 7.0002225174685622e+00 -4.8444755472447731e+00 3.8855862246844750e+00
10 -6.7082046379875218e+00 2.6859550331152078e+00 -3.3137123359811049e+00
14 6.5884837181499769e+00 3.0287795154024613e+00 -7.3778415419231083e+00
44 1.4577056026759643e+00 4.3313512565327299e+00 1.2961201157269365e+01
49 -6.3914488137818575e+00 8.9625197638904499e+00 -6.6543576526321599e+00
23 7.2613514027542010e+00 -8.5850477051845395e+00 5.0245991508809764e+00
31 8.9862694832490959e+00 -4.8524059838438767e+00 1.4671175930287688e+00
3 -9.5436962702495975e-01 3.5730303370702501e+00 -7.0008188002880756e-01
22 8.5433498665890450e+00 5.6105493218414280e+00 -7.5389345975660014e+00
30 1.0721463726559696e+01 -5.0407823405527044e+00 4.4640823827710010e+00
60 -6.8831000475563062e+00 9.8973374391645503e+00 -5.6086362451445808e+00
35 -1.5256310545922169e+00 -1.1044770570611641e+01 -8.8952348161151440e-01
37 -2.4143940427112440e+00 1.5851638195220861e+00 6.1728796068818710e+00
41 1.1768950345823814e-02 2.5323964216807244e+00 9.6796571992980649e+00
45 -8.7965206694647460e+00 4.9371963744980576e+00 -4.3763398056872118e+00
36 -1.1255635250669305e+00 1.2608921137270897e+01 -5.0952035433499887e-01
40 -3.6004231459804474e+00 -3.5970669014992191e+00 -7.2688204837564205e+00
42 8.1132489891103621e+00 -3.9405211294000400e+00 -5.5349366014308288e+00
48 -9.2658082105677320e+00 -8.4309088497502156e+00 4.9980608507763584e+00
53 2.5982753803472263e+00 3.3318724281023088e-01 1.1929343596685065e+01
51 -1.1362718299898933e+01 -7.2181393963698237e-01 -3.9383552153545041e+00
57 -3.6891436796088666e+00 1.1637555558079814e+01 3.0558861431501145e+00
61 -2.2645147642385752e+00 -1.4899895124783386e+01 -6.0034787388956623e-02
52 -9.6802689040459378e-01 1.9659965360569158e+00 1.9055763687258263e+00
56 -3.0695500083263783e-01 3.8628435017019340e+00 4.2302323005805640e+00
58 -1.1453519567233851e+01 -1.2916816897211105e+00 4.1462912559358154e+00
64 5.8092450572613377e+00 6.0819193766747937e+00 -9.3149111631847408e+00
39 6.8819733439425530e+00 -4.4906856150195225e+00 9.6262854218448695e+00
43 -2.2213547279484347e-01 3.1383369543541990e+00 9.3274012550271146e-01
47 -3.9475536976337600e-01 3.9145663528794286e+00 9.1713916446111821e+00
38 -1.8831704877497835e-01 5.5082277160898929e+00 -2.6609061963860778e+00
25 -4.8140844634213886e+00 -2.1012530134593779e+00 -9.2794887758294351e+00
46 -7.5059911494674738e+00 6.6415894286928383e+00 4.2806423802412183e+00
59 5.3658650951247084e+00 7.6532621061599926e+00 -8.4703878219623334e+00
34 -1.0662231298724807e+00 1.9262307028607504e+00 -6.3066032507587702e+00
50 6.3000783383769301e+00 -4.8327156653180161e+00 -2.1880861490079484e+00
55 1.2171102828362111e+01 -6.1393472942948402e-01 -1.6660029288996342e-01
28 -6.8458498037813316e+00 -6.2031109762709660e+00 3.2853792468017167e+00
63 -4.8143228297845866e+00 -4.0270544701096345e+00 -6.1213019115492795e+00
54 2.1706833879608967e+00 3.8604308614060052e+00 -9.5977298515051555e+00
20 4.2075141153830451e+00 -9.7642174596615838e-02 4.5461334652744778e-01
62 2.7519690325090496e+00 -9.9223410854458582e-01 1.1407638591976261e+00
run_vdwl: -193.312864805708
run_coul: 0
run_stress: ! |-
-5.4066946404968030e+02 -5.3539705120734573e+02 -5.4571811632711672e+02 3.9789054403510207e+00 -2.5639055286872550e+00 5.1038719967247225e+01
run_forces: ! |2
2 3.8589634564297346e+00 -1.2182272415511365e+01 1.2200876906255023e+00
5 3.6065089887595296e+00 5.1669430011686659e+00 9.9870487605114597e+00
4 3.7859620745039999e+00 4.7662618068459484e-01 9.6619345448570559e+00
9 -1.2921199082421369e+01 6.9733873984331585e-01 1.0987604447572705e+00
11 4.7437464253584665e+00 6.4387785208763022e+00 8.4065759815660890e+00
13 -1.0854155791565836e+00 -2.4775958244949554e+00 1.1195054660751282e+00
8 -3.8060684015514470e+00 -4.5723044932663481e-01 -6.4461929458864398e-01
27 1.6901849786610461e+00 -7.4878198235782731e+00 -1.1555757174490462e+00
12 6.8036849877976984e+00 -5.1988280044239286e+00 -3.5984551032716823e+00
16 -6.6413875064969945e+00 5.9302349269882635e+00 3.2559703717735746e+00
17 7.7777501510945477e+00 2.7644616910254904e+00 5.6707274818522722e+00
18 -5.4427524537043048e+00 -4.0179426490246151e+00 1.0850216369611116e+00
21 -2.6596070018577223e+00 -9.4619454789250241e+00 1.1729558941784273e+00
19 2.7140607305224616e+00 -1.9413883345089769e+00 -8.9692209726468874e+00
29 5.2836643266529038e-02 7.7586444923075950e+00 2.0821877168214566e+00
24 2.0331437118897773e+00 7.9924622886378982e+00 2.9582471903448839e+00
26 2.5619715103499980e+00 -2.3890336240086594e+00 -7.6784957495940489e+00
1 -8.6277798795624054e+00 -3.6815622035526563e-01 -3.9567082453141946e+00
32 6.9011456891725294e+00 2.0042051227213102e+00 -1.6457810562548612e+00
7 -2.1046785202808467e+00 -4.0938239124149387e+00 -9.1090089768285694e+00
15 -6.8987501158202225e-01 -1.1242442813924427e+00 -1.1686899502323723e+01
33 -7.1279903554204003e+00 -3.5306966309785830e+00 2.6325811823126530e+00
6 4.2244236236724886e+00 -6.1786050351305084e+00 4.4134657034505089e+00
10 -7.2048633787273113e+00 -8.1550180347605306e-01 -1.1253890151943271e+00
14 5.2998514529186513e+00 1.9682617371316087e+00 -6.0760696784610051e+00
44 -3.5292579564572291e-01 1.9997711805972200e+00 1.3016112471305417e+01
49 -3.1045046254934303e+00 6.0501772937557954e+00 -2.9302380344079602e+00
23 8.6236802547201243e+00 -9.1169465049242628e+00 6.3075864900762877e+00
31 7.0560180290044121e+00 -4.7496845240573371e-01 -2.0845959358299986e+00
3 1.3300303630536732e+00 2.3326294241228762e+00 -1.7282095861020628e+00
22 8.6942470489730699e+00 5.8139049031439898e+00 -6.2007015148032405e+00
30 6.8230136508545502e+00 -3.0045595155403859e+00 2.6132954335670604e+00
60 -3.7907604359541596e+00 6.9367356178894246e+00 -2.7380157783755998e+00
35 -3.4146980875472899e+00 -9.7380268825987173e+00 1.1151703291202315e+00
37 -5.8484339564150005e+00 4.5884928602723205e+00 8.9741758855614151e+00
41 -1.8400572364289123e+00 1.4201593566377635e-01 1.1478634359316157e+01
45 -5.5717226200137109e+00 4.6933518996947239e+00 -6.4188879232681586e+00
36 -3.1018390582490536e+00 8.1181667986228199e+00 -3.2099991161225505e+00
40 -4.1115802782835837e+00 -5.1337672078715557e-01 -2.5851323735447522e+00
42 7.8777278483406352e+00 -3.5790973798948587e+00 -3.0407987965288816e+00
48 -6.3517307140140797e+00 -8.9281828600248510e+00 7.6789287567742690e+00
53 3.1268392260466551e+00 -8.0987971044106155e-01 1.0609349758585569e+01
51 -1.1667642034478254e+01 -1.6310692693619107e+00 -2.7745502863523579e+00
57 -1.8152866890052484e+00 1.4359221590238048e+01 1.0017438179016009e+00
61 -4.7142147341717209e+00 -1.3612089754044785e+01 -3.0602646797848516e+00
52 -2.7582215166422523e+00 5.1218857342030311e-01 -2.8687362304964287e-01
56 5.1626356890365477e+00 5.6647250512757319e+00 3.0358278852642586e+00
58 -1.1291990567197121e+01 -1.3980521338702996e+00 4.2848456761750349e+00
64 3.6903701909626299e+00 3.5226180145711403e+00 -6.9391296757848151e+00
39 5.9379708204147610e+00 -4.0464116424892840e+00 9.0922229953492550e+00
43 -3.8534204387524340e-01 2.8930068300635017e+00 1.0510088118927550e+00
47 9.2950788093183445e-01 -2.3284970590293624e-01 8.1211036777812637e+00
38 -1.7135927419887675e-01 6.3554185023487069e+00 -4.5417101109085039e+00
25 -3.3490572228344759e+00 -3.6329693424919318e+00 -8.7373332500681720e+00
46 -7.7777235196332217e+00 6.8515631888706823e+00 4.6134653707329480e+00
59 5.9828280745310183e+00 5.2968296013142702e+00 -6.6890694908714057e+00
34 1.3564237012886158e+00 1.8876264168932266e+00 -1.1505824128346026e+01
50 3.9793021967016564e+00 -4.4234148576269545e+00 -3.3195367986874103e-01
55 1.0845720108316186e+01 9.3370174351410229e-01 -1.3860179756840392e+00
28 -4.2027661354654899e+00 -3.2897798141811139e+00 2.3654811439472589e-01
63 -3.0969273095825809e+00 -2.9625009679729546e+00 -6.6298480344622881e+00
54 2.5854711067077090e+00 3.9471811177139955e+00 -9.9596433268722322e+00
20 4.1131403354946947e+00 -1.4860626613635164e-01 5.1220818201154561e-01
62 2.8612400761146137e+00 -8.2941697712592788e-01 9.1772255106609146e-01
...

155
unittest/force-styles/tests/manybody-pair-gw_zbl.yaml Normal file
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@ -0,0 +1,155 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 06:35:40 202
epsilon: 5.0e-13
prerequisites: ! |
pair gw/zbl
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: gw/zbl
pair_coeff: ! |
* * SiC.gw.zbl Si Si Si Si C C C C
extract: ! ""
natoms: 64
init_vdwl: -175.936174891673
init_coul: 0
init_stress: ! |-
-5.8276406110669188e+02 -5.8346815587322897e+02 -5.9635169680266551e+02 -4.0794077115757972e+00 -2.1745700506730312e+01 6.6659517818741762e+01
init_forces: ! |2
2 4.2357489797936001e+00 -1.0684949293484816e+01 7.8771155431094175e-01
5 5.6356214451863904e+00 5.0000767093728120e+00 7.2555454206833776e+00
4 1.3053822302538920e+00 -1.1939937695990026e+00 1.1402810951434747e+01
9 -1.4781064224087242e+01 3.8439658572514734e-01 1.1989492824719581e+00
11 2.2298907562811197e+00 4.2641995035050559e+00 7.9491920533282991e+00
13 -8.1934793624817925e-01 -2.9671111691663574e+00 7.1910295031570115e-01
8 -3.3071121146731968e+00 -8.5637304444766782e-01 1.7806227255851947e-01
27 1.7416061773529932e+00 -8.0463299769387397e+00 4.5451929890917103e-01
12 8.5883609985008960e+00 -8.0924314033392619e+00 -5.8623431981081087e+00
16 -7.0067303872674671e+00 6.2830931395859464e+00 3.7585650048554897e+00
17 9.0905632153192073e+00 3.4397609762973742e+00 6.2865815606860842e+00
18 -3.7214378890457338e+00 -3.6025127172345730e+00 1.8833605752765705e+00
21 -2.7802765750527731e+00 -1.0907997594933978e+01 1.2455837015673081e+00
19 4.2329443390880966e-01 -3.9381783576826557e+00 -8.3399584727058276e+00
29 4.3809969319065409e+00 8.7006019656322824e+00 -2.5085306443295812e+00
24 4.8832112667925909e+00 7.1126956268714512e+00 1.8948777536757939e+00
26 6.4193587910480687e-02 2.7384662890772821e-01 -7.1402609484479136e+00
1 -8.7926660598178792e+00 -1.7562686180970930e+00 -4.5861870003049399e-01
32 8.0683733234008272e+00 4.8645106397442461e+00 -4.2398100044384845e+00
7 -3.4705780124976742e+00 -6.8307539747824206e+00 -6.9347124729220919e+00
15 5.3932014455223776e-02 -9.2247474642408456e-01 -9.3587584470880891e+00
33 -9.4005183437854463e+00 -6.1931478897018337e+00 4.8929172880421508e+00
6 7.0002233903025504e+00 -4.8444741654334997e+00 3.8855869055363259e+00
10 -6.7082057390897276e+00 2.6859539408136976e+00 -3.3137144777261378e+00
14 6.5884818021472720e+00 3.0287845420331796e+00 -7.3778438679833869e+00
44 1.4577094769004286e+00 4.3313476308247516e+00 1.2961205445775557e+01
49 -6.3914540404204665e+00 8.9625129826476826e+00 -6.6543647233861174e+00
23 7.2613526421959058e+00 -8.5850464402279272e+00 5.0246008537543823e+00
31 8.9862692303232681e+00 -4.8524057537797720e+00 1.4671173077939734e+00
3 -9.5436958384798043e-01 3.5730300484411224e+00 -7.0008170086067811e-01
22 8.5433263136142550e+00 5.6105720379732187e+00 -7.5389630920524953e+00
30 1.0721463556913690e+01 -5.0407821175220899e+00 4.4640821970924556e+00
60 -6.8831090229238052e+00 9.8973271589186158e+00 -5.6086464375279732e+00
35 -1.5256302919370812e+00 -1.1044771485452394e+01 -8.8952214909950755e-01
37 -2.4143950969904182e+00 1.5851650331053520e+00 6.1728785077450841e+00
41 1.1768951909320591e-02 2.5323964191781356e+00 9.6796571792105173e+00
45 -8.7965227067037262e+00 4.9371988800880064e+00 -4.3763428705092133e+00
36 -1.1255634634703997e+00 1.2608920501893842e+01 -5.0952031869237302e-01
40 -3.6004183026699987e+00 -3.5970716907067155e+00 -7.2688242281797963e+00
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48 -9.2658081740909424e+00 -8.4309087673858496e+00 4.9980608996189879e+00
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run_stress: ! |-
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62 2.8612390947195339e+00 -8.2941404606465108e-01 9.1772014051982698e-01
...

155
unittest/force-styles/tests/manybody-pair-lcbop.yaml Normal file
View File

@ -0,0 +1,155 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 06:37:35 202
epsilon: 7.5e-12
prerequisites: ! |
pair lcbop
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: lcbop
pair_coeff: ! |
* * C.lcbop C C C C C C C C
extract: ! ""
natoms: 64
init_vdwl: 8.17964021758716
init_coul: 0
init_stress: ! |-
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init_forces: ! |2
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run_vdwl: -13.4267481536937
run_coul: 0
run_stress: ! |-
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run_forces: ! |2
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47 -6.8187197393971888e-01 -7.4578247139241105e-01 -7.9681785353501167e-01
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59 -9.0142198894423622e+00 -8.4170808356547280e+00 6.9481669269588773e+00
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64 -6.2628266083598296e+00 -7.0695150998825946e+00 -6.7420733594669890e+00
...

156
unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml Normal file
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@ -0,0 +1,156 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 06:42:57 202
epsilon: 1.0e-12
prerequisites: ! |
pair nb3b/harmonic
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! |
change_box all x final 0 4.2 y final 0 4.2 z final 0 4.2
input_file: in.manybody
pair_style: nb3b/harmonic
pair_coeff: ! |
* * MOH.nb3b.harmonic M M O O H H H H
extract: ! ""
natoms: 64
init_vdwl: 2654.82155652424
init_coul: 0
init_stress: ! |-
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init_forces: ! |2
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57 -2.4707820063785416e+01 8.1430106606145536e+00 3.7927211164970971e+00
58 -7.9324636824924024e+00 1.1055979589866887e+00 -1.1979321661997941e+01
59 8.8647131566710783e+01 3.8727979707847247e+01 4.8159748997763351e+01
60 2.3037697796149806e+02 -4.6916609535445453e+00 9.6808251082403842e+01
61 8.6364330939177634e+01 1.4895642916188269e+01 9.8020771081533500e+00
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64 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_vdwl: 2586.23310804073
run_coul: 0
run_stress: ! |-
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run_forces: ! |2
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2 2.3357180987384143e+00 2.6172640820169175e+01 -1.3859108643114411e+00
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4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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6 2.4546655526930735e+01 -3.1101905626646428e+01 3.8841426269193406e+01
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8 -5.6453384170560540e+01 4.7672434067033826e+00 -1.9612102502967304e+00
9 -1.8392638626001174e+00 1.1828167793968992e+01 -2.0356506218224546e+01
10 -8.6013994200124220e+00 -1.0417698459793890e+01 5.4845710971785913e+00
11 6.0381617656756774e+01 -1.6620349247888100e+01 2.2225135196909434e+01
12 5.0979659960037345e+01 -2.2641974764565148e+01 8.6466127914636193e+00
13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
14 9.6203506994347148e+00 2.0490558201590559e+01 3.8564561780893207e+00
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16 4.2696341100597985e+00 -6.4394247758381127e+01 -2.3287529910455991e+00
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35 -6.8048459171953510e+01 -5.0746781744565169e+01 1.6313940341424583e+01
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43 -1.4318530885017411e+01 2.2057393766498969e+01 4.4372607097293105e+01
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60 4.0289832362530653e+01 -4.1876270741423269e+00 -1.8019718733793713e+01
61 -2.9803789778276474e+01 -1.2846624364406747e+00 -5.0425625243893258e+01
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63 -8.5708358255591914e+00 -3.0150178540572348e+01 -1.4967860711132145e+01
64 9.0239994663437773e-01 5.5410990098449542e-01 4.1571851677482030e+00
...

123
unittest/force-styles/tests/manybody-pair-rebo.yaml Normal file
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@ -0,0 +1,123 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 16:29:21 202
epsilon: 1e-07
prerequisites: ! |
pair rebo
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.airebo
pair_style: rebo
pair_coeff: ! |
* * CH.rebo C H
extract: ! ""
natoms: 48
init_vdwl: -184.39204996406
init_coul: 0
init_stress: ! |2-
3.3789835306128507e-01 2.9478711461049310e+00 2.4743519134193620e-01 5.2979459234337423e-01 5.3569422394689620e-02 -6.3505274336891904e-03
init_forces: ! |2
1 1.4202190879785526e-01 -1.6923984230378553e-02 -8.0222747253743343e-02
2 -6.4677585143091409e-02 -3.6433357195058524e-02 -1.3515634272432853e-01
3 1.6366649982768461e-03 1.6053110519967689e-02 -1.4025763949495174e-02
4 -8.7465877246782064e-02 -4.5665431983584470e-02 6.9471854481199857e-02
5 1.3195994863209298e-02 -8.8650322236522028e-03 4.7800865172213158e-02
6 1.9299312240111804e-02 3.2589948135326341e-02 9.4282241042096482e-02
7 -3.4087548299692300e-01 -1.2294752754679814e+00 -5.1904944459948887e-01
8 6.0078607638260430e-02 2.0498638968231599e-02 -9.3398594218969955e-03
9 1.2467205701909068e-02 3.8099505743407369e-02 1.4081369951564779e-01
10 -1.4036212729933867e-01 4.9553606683401752e-02 -2.1963701282202114e-01
11 3.2484928214165820e-01 1.1715484924862587e+00 5.9205862013599853e-01
12 4.5455440111838996e-03 7.0650496984066086e-02 9.7280898658545945e-02
27 5.5286552293670688e-02 -6.1630718420004310e-02 -6.4277008234728178e-02
21 -4.7676041551031507e-02 -1.4184636978150536e-01 -2.8031242280102477e-02
24 7.1293499799228721e-03 4.1506393546603043e-02 -6.0982020307679297e-02
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32 2.0705832938081647e-02 -2.7784502684321359e-02 -8.9926281846312656e-02
33 -1.1574426610426986e-02 -1.8175898613825903e-02 -9.6238877865259878e-02
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39 -1.9729509365073616e-02 -6.3932335561141695e-02 -3.2518573086913416e-02
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41 -2.3107060620930875e-02 9.3912672524065405e-02 7.4598235310812111e-03
42 5.2864866169949176e-02 4.7976956598500820e-02 -5.4878417596658124e-02
43 -3.9860425909811842e-01 1.2112577926727722e-01 3.4047365974571434e-02
45 1.7935918713998519e-01 -1.7837444575824185e-01 -3.2987232446594350e-02
46 1.0998928173472683e-01 -1.5086188432942196e-01 1.6829691363685131e-01
47 -7.6878894879590064e-04 5.5783704671116340e-02 -2.0995953677601979e-02
48 5.1056316250091771e-02 8.5470091106617740e-02 6.8395639456075963e-02
run_vdwl: -184.51998480396
run_coul: 0
run_stress: ! |-
-9.7239038536264044e-01 7.4669322717364839e-01 -7.7104364903424294e-01 5.4771494015343014e-01 -2.1796905704783737e-02 1.5820274570202170e-01
run_forces: ! |2
1 7.4155582187185320e-02 -1.5455609952472066e-01 -4.0185659582818589e-01
2 -1.2599664371163707e-01 -4.7270532243529007e-02 -1.2614563997376005e-01
3 7.9410728544291417e-02 -6.7788695692031498e-03 1.0261863017785233e-01
4 3.7589897293458219e-01 6.5448581597716937e-02 5.8478513706716928e-01
5 -1.8406250774366176e-01 -1.5832209948748655e-01 -8.6604265862793073e-02
6 -1.7291110116223143e-01 4.4906356654481727e-02 3.0419307237807502e-02
7 -3.3201513523500364e-01 -5.7108644658989294e-01 -5.7184715922428109e-01
8 1.0238297541360618e-01 -8.5807437101430781e-02 5.5823992026930724e-02
9 -1.3228565520703811e-02 -3.7950591025267766e-02 2.0421517542414661e-01
10 1.4592100832953753e-01 5.0467945019617289e-01 -7.4626980273333943e-01
11 -5.1925532167434674e-02 6.6189711468983248e-01 8.1768796712217684e-01
12 5.1995519711525773e-02 -1.5927701231286884e-01 1.9862297055802863e-01
27 5.0374698419944214e-02 -5.5882415283804526e-02 -6.1449715991752973e-02
21 1.6055010729342936e-01 -8.1367480026234451e-02 4.7738041806187972e-03
24 -1.0140395868207885e-01 -1.0454584382977056e-02 -4.3414162729483508e-02
13 1.1052397822448223e-01 -4.8902847823072948e-01 2.2436653549186952e-01
14 -1.2659521957922421e-01 1.2816580952653644e-02 -3.9238318659560040e-02
15 1.0828096163587569e-01 1.5750742059927378e-01 -4.9031658140836099e-02
16 -9.3819071598751372e-02 1.1363099411041987e-01 -2.8917292131028305e-01
17 6.1264072128814004e-02 -1.0300523555956453e-02 7.5263991898455590e-02
18 9.3662574156401057e-02 -9.7235276408278087e-02 1.4807349757758884e-01
19 -1.3885588032919249e-01 -5.8043962338309218e-02 2.8993245656022994e-02
20 -1.7941687952715857e-01 1.9675979738168892e-01 4.8524391854859461e-02
22 2.9757987689549029e-02 2.6821741595825943e-01 5.0099879446351969e-03
23 8.0001033580391123e-02 9.3334873087038556e-03 -1.0495490808234802e-01
44 -3.9497049925369954e-03 -1.1835391368516579e-02 -9.1934856815404364e-03
25 -1.0758122712185991e-01 -7.4031425832087994e-02 7.9729207343358754e-02
26 -1.1995670080895027e-01 -1.3389321888390909e-01 5.7892521051779777e-02
28 -1.4765203681698147e-01 1.0766945779400883e-01 -1.2725063867138145e-01
29 9.8604349817134632e-02 -1.1569372528116473e-01 1.0229831981692472e-02
30 1.4286353986949066e-01 -1.3879111821390899e-01 7.8927078553209795e-02
31 1.3924003711072844e-02 1.3544044195264066e-01 1.3574982086169629e-01
32 -1.5074384592659218e-01 -1.6814340709227951e-02 -5.7556964094494831e-02
33 1.4184429434188114e-01 -3.5285331907102369e-02 -6.4237440338038271e-02
34 2.8579134215307045e-01 2.6727531865785603e-01 -5.8543384904504128e-02
35 -6.1822738170098798e-02 5.8781336914225123e-02 9.2908986409371730e-02
36 -9.5270981048167308e-02 -5.4657394491328407e-02 -1.4784901819268981e-01
39 1.5246274787180031e-01 6.3970465119924325e-02 2.2789344570593340e-02
37 -6.2050313799109447e-01 6.2522082639067444e-02 1.7931449902055974e-01
38 1.1783097105703605e-01 1.6630970573315029e-03 -7.7576019986230649e-02
40 3.0652623048947314e-01 -1.0727327421957705e-01 -3.0878707410990303e-01
41 -1.0805211258372868e-01 -1.2213265101714554e-02 1.1407035371979291e-01
42 -3.0772480548032222e-02 4.6330303739023915e-02 -2.8690841675368839e-02
43 -3.4159822655899680e-01 -6.1488889554779033e-02 -1.2996240931199338e-01
45 2.5974287224213982e-01 -5.1237846099988077e-03 -9.2705797475414742e-03
46 -5.2983750718683130e-02 6.0115740314057198e-02 2.2945318498880257e-01
47 1.9907355212167138e-01 7.7186684778662140e-02 -1.4956254800833946e-01
48 1.1827333461841494e-01 -1.2568916016199683e-01 1.5822209053962674e-01
...

155
unittest/force-styles/tests/manybody-pair-sw-multi.yaml Normal file
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@ -0,0 +1,155 @@
---
lammps_version: 5 May 2020
date_generated: Tue May 26 18:05:58 202
epsilon: 2.0e-08
prerequisites: ! |
pair sw
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: sw
pair_coeff: ! |
* * CdTe.sw Cd Cd Cd Cd Te Te Te Te
extract: ! ""
natoms: 64
init_vdwl: 26.7735450040197
init_coul: 0
init_stress: ! |2-
9.2215589743259159e+02 9.2929136989037136e+02 9.3631381668759911e+02 -5.3594035381468430e+00 4.2951811491157862e+01 3.2493816047643775e-01
init_forces: ! |2
2 -3.2460200489793500e+00 -5.2454244934730698e-01 -8.8554577908093124e-02
4 -3.7550229530879480e+00 3.9276906070864501e+00 -2.7341852448360364e+00
5 -4.9428952375813591e+00 -1.5230856400759230e-01 -5.1101382630543268e-01
9 1.2794779935016463e+00 -3.2797474990238538e+00 -5.6200604186324750e+00
10 -7.6407515298239637e-01 -3.2691443152328672e+00 -4.3863741561204703e+00
13 1.2158031330244996e+00 5.1423663033205678e+00 -2.8966995612129622e+00
11 3.3861615867750707e+00 -4.9683858971114292e+00 4.1895205613535911e+00
12 -8.2360448938242783e+00 -5.7062639185796451e+00 -1.7633724482362065e+00
19 -4.8754191121854851e-01 -1.4191538952970415e+00 -4.3840175796712788e-02
21 3.6257760541440107e+00 2.2065869922267831e+00 -4.4279331735523897e+00
8 1.4294689068331063e+00 2.2636360745056776e+00 -4.0762210594579216e+00
29 -6.4288306313241170e+00 2.1891252257805252e+00 8.0180629914706292e-01
16 3.1090011637105852e+00 -2.8708952335092541e+00 6.7224226467307773e+00
17 6.0070675731921135e+00 4.3687665039809715e+00 -6.5168175462804641e+00
27 2.9196375113283430e+00 3.2105451949929535e+00 4.6622933045440584e+00
3 1.8982766778217899e+00 1.4247248986395151e+00 3.3417857760650416e-01
18 -2.5811293221725813e+00 1.5826127169940429e+00 4.5091166627861483e+00
24 2.9307502716343357e+00 -1.2831272453754801e+00 5.3296902051586885e+00
26 8.3947981463781063e-01 -5.9385867219744581e-01 4.9885662492381027e+00
1 -2.2842357687112180e-01 4.5711301027610736e+00 1.0663499172221975e+00
32 -4.5990540370898660e+00 1.9017862542180055e+00 1.1279561864346763e+00
36 -2.1676126497687140e+00 -5.7474381104436114e+00 7.9938381326243613e-01
37 -3.1469638906320352e+00 2.3148038858393392e+00 -3.0837091562348684e+00
7 -9.1188184724900223e-01 -3.5329926484337690e+00 6.9677168336485051e+00
41 -8.9015251000077145e-01 -3.6085163924588057e+00 -3.0489396933152202e+00
45 -4.1660294761409054e+00 -3.1889192185217807e-01 -4.5619609508020380e+00
15 -4.6359026110831358e+00 7.1029582514682552e+00 -2.3130720807547620e+00
33 4.6732735059827046e+00 -4.6315169323752414e-01 4.0035554891858105e+00
44 7.3035711284712184e+00 -5.3542243951685702e+00 1.1949352597693155e+00
6 -2.4756292474045267e+00 3.2153632611075387e+00 3.1547575563672856e+00
49 -5.5900952571860074e+00 -7.0476051494345873e+00 -3.1532606769630389e+00
53 4.0050004638824044e+00 4.0608447613902179e+00 3.4204359602701251e+00
14 -1.3195428576137587e+00 5.1767642060630443e+00 2.3833307269095259e+00
23 5.7665250365337188e+00 5.8416202202466057e+00 1.4055520057744932e+00
40 5.7825826990543971e+00 -3.6716637199713942e+00 -2.5446105469850284e+00
57 5.6640134231150419e-01 2.7969953024820127e+00 -1.5623865556692038e+00
61 -4.0134099768670755e+00 3.6106638794841053e+00 -4.3505503690214633e+00
31 -3.4570968391377588e+00 2.0254336267386726e+00 9.7920837703037578e-01
48 4.8028621015371495e+00 -2.1678018622276980e+00 -1.2048945707498988e+00
22 -4.5482433499807309e+00 4.6101470986115896e+00 -5.0056427898370179e+00
52 7.8689290486835999e+00 -4.8945300694074909e+00 3.4814408430853940e+00
30 -4.6434600040657710e+00 -1.0277167779353258e-01 -1.1644667817110257e+00
56 2.0753540120539835e+00 -7.6011086760469038e-01 -2.5820593578923114e+00
60 -4.4328859148421191e+00 -6.9142081266200091e+00 -2.8459986051724675e+00
64 3.3607381935199805e+00 3.2378383101927035e+00 8.2922830712908908e+00
35 2.3440526742011376e+00 2.0906011640072126e+00 3.1911938441203187e+00
39 5.7415977036661667e+00 -9.3203605339588413e-01 -7.1228166877454759e+00
42 -8.0640816842653020e+00 -3.7533193854127642e+00 1.3753933975437806e+00
34 3.7681877949608844e+00 3.8683708170062236e-01 -1.1310375100028460e+00
43 1.5935624218461042e+00 -9.3085936553350273e+00 -6.9183248149807930e-01
47 4.5133603899464427e+00 2.5040501555312593e+00 3.0194519497094119e-01
38 -2.1812156988259108e+00 -4.7195703108168696e-01 1.0920297748904253e+00
51 -1.8258352996541620e+00 1.3105333422172052e+00 7.7936770351283249e+00
25 -4.0282792670412881e-01 -3.1185048295924478e-01 2.2254328237573522e+00
46 -2.5089483725830446e+00 -3.5357839429318179e+00 8.1445323194595041e+00
55 1.0013193616042407e-01 -4.4362680414767386e+00 -5.1340494338819598e+00
59 4.7076687123646712e+00 3.7686319760374349e+00 -6.0263320018699726e+00
63 6.2441950513095250e+00 -4.6853003614172328e+00 -7.1748142164134499e-02
20 -8.5686247583560906e+00 -1.5305219454477976e+00 6.0119182483286393e-01
50 -7.4120646899657228e-01 5.2581666380246004e+00 -1.0794641205685305e+00
54 2.8871025201085763e+00 -5.6941671339881497e+00 -4.2393473872817040e+00
58 5.7691847316800571e+00 -2.1903252845174292e-01 8.9352008938660221e-01
62 -5.8762448689533544e+00 5.8942813011991326e+00 -4.1862202974892249e+00
28 -6.7825287943553403e-01 5.5346595493857604e+00 4.7360555350433335e+00
run_vdwl: 19.8072602419103
run_coul: 0
run_stress: ! |2-
9.1390363988714034e+02 9.1951651479659233e+02 9.2668428352248520e+02 -5.2984147862115076e+00 3.7625408334862954e+01 3.2051937916419488e+00
run_forces: ! |2
2 -2.8515988027093400e+00 -6.0968372901702494e-01 1.7256603688253935e-02
4 -3.3648566765740400e+00 3.6516610474224414e+00 -2.9098414971322515e+00
5 -4.5846512855840436e+00 1.6883148551150473e-02 -4.0868370268280718e-01
9 1.0174635499202966e+00 -3.5418896696884814e+00 -5.4414669644351701e+00
10 -5.6738756794623413e-01 -3.0401734464229921e+00 -2.9313851917820131e+00
13 2.0634964577695856e+00 4.4706508799704379e+00 -2.4133549173203712e+00
11 2.5396723941201182e+00 -4.0685321809935306e+00 4.0718488306335860e+00
12 -7.4747296390755338e+00 -4.7547264901392232e+00 -1.1281779474673606e+00
19 -7.9694360631920147e-01 -1.9592570226038628e+00 1.4219890816089698e-01
21 3.2554493726424818e+00 1.5504934323383981e+00 -4.2708579190106590e+00
8 7.2611045847713540e-01 1.7131228100338296e+00 -3.3331152296001285e+00
29 -5.7282950316123102e+00 2.2415836508890341e+00 7.0497683071922301e-01
16 2.7354633120474716e+00 -2.3407336807728365e+00 5.3358536263062000e+00
17 4.9869793173076431e+00 3.9083882264254277e+00 -5.4224906421086958e+00
27 3.0511331655602310e+00 2.4720858701870370e+00 4.1037460797386682e+00
3 1.1146389047910072e+00 1.6614111600330044e+00 6.3676683357797126e-01
18 -2.7105387319483438e+00 1.6535632817769448e+00 4.1496667610600042e+00
24 3.3200955951465971e+00 -1.7481783651092901e+00 4.4668521639151102e+00
26 4.6497724052627754e-01 -1.6913221443008841e-01 4.8305258814543892e+00
1 -1.5284730763200560e-01 3.8172151545616444e+00 1.0168503497368047e+00
32 -4.1934052619705353e+00 1.7194593831848892e+00 6.6502210951020446e-01
36 -2.2106118606769889e+00 -4.8369962100390849e+00 -9.7003448295869238e-02
37 -2.6166970950140440e+00 1.4135010802769816e+00 -3.0340678569859412e+00
7 -6.3758260374982312e-01 -2.3667639719647178e+00 6.1040092602077376e+00
41 -7.2084862404026451e-02 -2.9650260148844225e+00 -2.4127376619876548e+00
45 -4.1384713174295387e+00 -7.5974289099124848e-01 -3.9591244072711658e+00
15 -4.2775888742681865e+00 6.1110208958154404e+00 -1.5100458656642235e+00
33 3.8213735815121259e+00 -2.1848089351257471e-01 3.3432772141767759e+00
44 6.3275778902329698e+00 -5.0939770334947871e+00 4.5763897463933872e-01
6 -1.3002483767759503e+00 3.2609218497599373e+00 2.9951811804056216e+00
49 -5.3442444185223668e+00 -6.5696776957306113e+00 -2.6938169215347401e+00
53 4.0594332740789065e+00 3.8197360168002352e+00 3.5791145156414172e+00
14 -1.8242975219825477e+00 4.5526371610706891e+00 2.2486039035720937e+00
23 5.4150041468607126e+00 5.4599185364061054e+00 1.2317227670371538e+00
40 5.5539742539208694e+00 -3.0418082466398668e+00 -2.6346955977236997e+00
57 3.9772214614364254e-01 1.5384162837095778e+00 -1.6369950577440897e+00
61 -3.5502280579768906e+00 3.3258701983012884e+00 -3.7671998220773366e+00
31 -3.1996908900709831e+00 2.3195381217864712e+00 8.6566113628298269e-01
48 4.1730804015628600e+00 -1.4946280976381667e+00 -1.0493118788579503e+00
22 -3.9165618778402647e+00 4.2015644461033368e+00 -3.9463232078906452e+00
52 7.0777723708333280e+00 -3.8863255903298635e+00 2.8138153005856772e+00
30 -3.9360783853958679e+00 -3.5028641752732259e-01 -1.3267719331100807e+00
56 1.6476459199502638e+00 -1.2042335461580564e+00 -2.1949195755180275e+00
60 -4.2696629551960559e+00 -5.9899085006017048e+00 -2.5963403311435469e+00
64 3.2550859360838498e+00 3.1655780052020859e+00 7.3556532516114617e+00
35 2.6355237132468980e+00 1.9438160231764634e+00 3.0017721230704257e+00
39 4.9170205683738795e+00 -7.8307417744462426e-01 -6.4967317836721463e+00
42 -7.1099091722193704e+00 -3.8728995854118531e+00 8.9607000802964587e-01
34 3.2964588414108604e+00 3.3438941542380940e-01 -7.8757625958516719e-01
43 1.2772926326457257e+00 -8.0641497847427779e+00 -1.1979253666748355e+00
47 4.0927190686131443e+00 2.1401263586348334e+00 3.2786419658628352e-01
38 -1.8547289832196194e+00 -2.4609883854951919e-01 1.3766128066510439e+00
51 -2.0065132608046610e+00 1.1092813896356506e+00 7.1705548128000354e+00
25 -3.6588034989779572e-01 -4.2215256641440879e-02 1.5494280204758231e+00
46 -1.5330720102669051e+00 -2.8494350562995168e+00 7.3277629112332159e+00
55 -3.7330754133589483e-01 -3.8341600886844747e+00 -4.4903045860606703e+00
59 4.1859078247719612e+00 3.5064680009939551e+00 -5.4012959814404340e+00
63 5.5106246291361662e+00 -4.8535178853780963e+00 2.8414203389183856e-01
20 -7.4044835455706952e+00 -1.8186532500230552e+00 5.0469677686815106e-01
50 -8.3761106934299523e-01 4.6845215172232324e+00 -1.6208825157871269e+00
54 2.5216730877332072e+00 -5.1013242579496811e+00 -3.6211737684524539e+00
58 5.4557851448320749e+00 1.5778525958322920e-01 6.3128743400146203e-01
62 -5.3282207309127703e+00 5.2572350908152350e+00 -3.5569650679978193e+00
28 -3.6412552800645570e-01 5.2968463937220012e+00 4.0851493007455932e+00
...

155
unittest/force-styles/tests/manybody-pair-sw.yaml Normal file
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@ -0,0 +1,155 @@
---
lammps_version: 5 May 2020
date_generated: Tue May 26 18:05:51 202
epsilon: 1.0e-10
prerequisites: ! |
pair sw
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: sw
pair_coeff: ! |
* * Si.sw Si Si Si Si Si Si Si Si
extract: ! ""
natoms: 64
init_vdwl: -253.88807485819
init_coul: 0
init_stress: ! |2-
1.9118540952213486e+01 2.1487344330656981e+01 2.4127534372405634e+01 -5.5872970545726481e+00 2.8576061542049843e+01 2.3167027692912461e+00
init_forces: ! |2
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...

155
unittest/force-styles/tests/manybody-pair-tersoff.yaml Normal file
View File

@ -0,0 +1,155 @@
---
lammps_version: 5 May 2020
date_generated: Tue May 26 18:05:25 202
epsilon: 5.0e-13
prerequisites: ! |
pair tersoff
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: tersoff
pair_coeff: ! |
* * SiC.tersoff Si Si Si Si C C C C
extract: ! ""
natoms: 64
init_vdwl: -163.150573313048
init_coul: 0
init_stress: ! |-
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init_forces: ! |2
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run_vdwl: -178.057797644483
run_coul: 0
run_stress: ! |-
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...

155
unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml Normal file
View File

@ -0,0 +1,155 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 10:27:56 202
epsilon: 5e-13
prerequisites: ! |
pair tersoff/mod
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: tersoff/mod
pair_coeff: ! |
* * Si.tersoff.mod Si Si Si Si Si Si Si Si
extract: ! ""
natoms: 64
init_vdwl: -271.724273648021
init_coul: 0
init_stress: ! |2-
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init_forces: ! |2
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run_coul: 0
run_stress: ! |2-
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54 2.7053985262594291e+00 -3.5967294897899285e+00 -2.2499455897230054e+00
20 -5.8899125313851677e+00 1.4239019516227858e-01 5.7788343738746750e-01
62 -3.4780481910334862e+00 3.0637872432615314e+00 -2.3553887395800706e+00
...

155
unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml Normal file
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@ -0,0 +1,155 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 10:28:17 202
epsilon: 5e-13
prerequisites: ! |
pair tersoff/mod/c
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: tersoff/mod/c
pair_coeff: ! |
* * Si.tersoff.modc Si Si Si Si Si Si Si Si
extract: ! ""
natoms: 64
init_vdwl: -270.221167046491
init_coul: 0
init_stress: ! |2-
3.7721371080158519e+01 4.0406255097836009e+01 4.5487367411373484e+01 -4.8266606949369901e+00 4.8727889805432568e+01 1.1408515692636302e+01
init_forces: ! |2
2 -2.6231172245796350e+00 -1.1364993928076723e+00 -2.3817153144708119e+00
5 -2.1612651325906471e+00 -4.9869587691769302e-01 1.7250163832481702e-01
4 -2.9108777089667255e+00 3.4825750603217136e+00 1.2609281774155390e+00
9 -8.3063920816990322e-02 -3.7423608933633652e+00 -3.2160720450535623e+00
11 4.1864404556275057e+00 -4.8481896851463224e+00 3.8312060479472567e+00
13 1.9646495165853503e-01 7.9861477095384776e+00 -2.7367062033436418e+00
8 3.5140079778346966e-01 9.6087816332530318e-01 -1.2820504415972398e+00
27 2.8896757936606288e+00 -2.5598906474617455e-01 1.6995818028265111e+00
12 -9.6713935862591818e+00 -6.6227112990242984e+00 -4.6446377068123139e+00
16 3.2825165212935894e+00 1.4503238718907385e-01 9.9619494807553099e+00
17 1.8077787360512412e+00 5.6235488307785566e+00 -6.6752189747857935e+00
18 -2.9067694818601864e-01 7.0277766073193071e-01 4.3645591263313168e+00
21 4.0755651659561503e+00 2.5055927550712744e+00 -3.9295891445176494e+00
19 -1.7799419254476889e+00 -3.2770446346967073e+00 -8.1006577744305008e-01
29 -3.7884290849364386e+00 1.1944698204128446e+00 -1.8602750345964847e+00
24 2.7497519642890418e+00 1.7304732457306626e+00 3.6549891820852740e+00
26 -7.0481851150491104e-01 -1.3637381624788669e+00 2.0613502828213091e+00
1 -1.1121702900549253e+00 3.2962355779814700e+00 1.7214327613339293e+00
32 -3.2907053780286306e+00 6.2378355508109218e-01 -1.2902338668409254e+00
7 -7.2171003353241292e-01 -8.7428867981606628e-01 3.1938058862406162e+00
15 -7.2775531579340491e+00 8.3478926291447397e+00 -3.2404980553662845e+00
33 6.9062659492175591e+00 -4.6716700051867610e+00 4.5297058615592185e+00
6 6.2541430916574392e-01 4.1094941300847427e+00 1.7170100483649258e+00
10 -3.1901729169774407e-02 -2.3415669618762114e+00 -3.0883299406012168e+00
14 -2.7684114622587317e+00 5.5939194639363317e+00 -4.0547714650260891e-01
44 6.3180364208751865e+00 -6.7411789158583639e+00 1.1116278345350947e+00
49 -3.4072597072209669e+00 -6.1070390605333742e+00 -3.5306063249176431e+00
23 2.5236349600547641e+00 5.0871858657739679e+00 1.6016380934443952e+00
31 -1.4835767031477887e+00 2.1960643033804708e+00 9.3118779237245430e-02
3 1.2454687790439651e+00 -2.0768859787664962e-02 -9.0044014975037079e-01
22 -8.4726851156999654e+00 6.8585462938413606e+00 -7.2078210589983769e+00
30 -1.5649995972155133e+00 1.3796901248411295e+00 -1.0422790561923814e+00
60 -5.2081470599725392e+00 -8.3618639601252767e+00 -5.4019706110934393e+00
35 1.3870533247216423e+00 2.2599941992339145e-01 3.1691771352499218e+00
37 -2.2156632667821259e+00 1.5777720928381880e+00 -2.5373496014392680e+00
41 -1.5543959327638301e-02 -9.9903820196554505e-01 -7.7550537312763934e-01
45 -2.7247244318737365e+00 2.5615735720407926e+00 -3.7075812268108588e+00
36 -7.2485340203448956e-01 -2.9468050589090384e+00 1.5881949315158159e-01
40 5.1068862232776402e+00 -2.6572250807869788e+00 -3.0350555471127509e+00
42 -5.8719118783583797e+00 -3.2250092618452633e+00 7.4849260312585963e-01
48 1.2590145861274618e+00 -5.9135053727527920e-02 -4.0063540451436003e-01
53 4.8598008110851412e+00 4.5281870222367191e+00 2.4268297257522375e+00
51 -2.3733120960180147e+00 3.4165620256287563e+00 5.0660386533198327e+00
57 1.9063253744204015e-01 -1.3950288071553631e+00 -1.8130645334635304e-01
61 -8.8016078852763746e-01 2.1182748970403305e+00 -1.4653540228996813e+00
52 7.4960119597573005e+00 -7.9932429491872048e+00 7.3092067723825780e+00
56 -8.2057128294593273e-01 8.9531331465382280e-03 -2.4950139723745406e+00
58 2.7864038109729163e+00 -1.4751542377211930e+00 1.8723178449480449e+00
64 5.1815592623345079e+00 6.0301829566070024e+00 1.0737893845502111e+01
39 5.0768954315972890e+00 -7.0255010522737926e-01 -5.9161474934557994e+00
43 2.1153755526140956e+00 -7.5250264265041178e+00 -1.0871022565761495e+00
47 3.3265285405418528e+00 2.1536423096918682e+00 1.2451815742139596e+00
38 -7.4860652592984511e-01 -7.1078971807313196e-01 6.9730423004496167e-01
25 1.0225647279133203e+00 4.0532546754561860e-02 1.5536574739628866e+00
46 8.4025894151274122e-02 -2.0180730336203885e+00 7.0249965065180646e+00
59 3.9282544607350491e+00 2.9149707637849871e+00 -3.6540900686538595e+00
34 5.9955487511258954e-01 5.1028650560414057e-02 2.1001425329185341e-01
50 -1.2324925097128006e+00 4.1915062662249349e+00 -2.5666620297721936e+00
55 2.0540824843371199e+00 -4.5011288518162811e+00 -5.8606842068916176e+00
28 7.8372315678940652e-01 2.2486288715348084e+00 5.6768795736306181e+00
63 3.8818660647417813e+00 -6.6892167616182174e+00 6.9165485826786144e-01
54 3.3983704274453550e+00 -4.0220846635515732e+00 -2.4796461202922617e+00
20 -9.9453199957259972e+00 -4.4689488447166381e-01 2.9031488756869921e+00
62 -4.7911545216150282e+00 4.3378864433672462e+00 -2.6608977921209904e+00
run_vdwl: -275.794870368791
run_coul: 0
run_stress: ! |2-
3.2474795701510089e+01 3.4510987071484891e+01 3.8695007722179838e+01 -3.8232466751064074e+00 3.3193703212455567e+01 1.1651133689747770e+01
run_forces: ! |2
2 -1.9908598696494593e+00 -1.4004484316870771e+00 -1.8145676055549023e+00
5 -2.1959577489014253e+00 -5.3375610794985517e-01 3.0935341215172696e-01
4 -2.0336821018762752e+00 2.8424588959923311e+00 3.3252044603120101e-01
9 -4.0222713614306760e-01 -3.4299839962359178e+00 -2.9343220173145870e+00
11 2.7522904492196867e+00 -3.6376794324618826e+00 2.9263944168334208e+00
13 9.6240327585601659e-01 6.0913367240319563e+00 -1.5511863103751238e+00
8 1.6353807548321675e-01 8.0887386656658800e-01 -1.1924042469473850e+00
27 2.7335748823624391e+00 -2.5792839151285446e-01 1.6492029804597561e+00
12 -6.8719738770845460e+00 -4.1509297509477712e+00 -2.6379028083278735e+00
16 2.1221231073423663e+00 -5.1299215714532576e-01 6.4956658419632358e+00
17 1.3029918045704934e+00 4.2355009939984161e+00 -4.9226387352903016e+00
18 -7.9940101898037452e-01 6.3301139977495069e-01 3.8482841555360325e+00
21 3.2378945616894415e+00 1.5421146866664430e+00 -3.3042016258789113e+00
19 -1.8467782474594197e+00 -3.1619290842305112e+00 -7.3141992352870522e-01
29 -3.6207126139010413e+00 1.0543869760675495e+00 -1.6814536890505254e+00
24 2.7630055810652823e+00 1.0349673143123788e+00 2.9527688556547163e+00
26 -7.3056017976262955e-01 -1.0638228894045350e+00 2.0441004906079465e+00
1 -7.9916337729098008e-01 2.8395319668361365e+00 1.3687637443678211e+00
32 -2.8257774695522162e+00 3.8783262206394742e-01 -1.2643365178571548e+00
7 -4.6399863391393725e-01 -5.1382489104889850e-01 2.8559566100881222e+00
15 -5.1483118535835803e+00 5.9508828570962207e+00 -1.7011650335360340e+00
33 4.7599487247686429e+00 -2.7597182889335601e+00 2.8229177540882748e+00
6 1.0155423645964312e+00 3.6798897239381803e+00 1.6556939773922417e+00
10 -6.3244922266550041e-02 -2.2623367837346486e+00 -2.3386308215641209e+00
14 -2.3872510774898710e+00 4.6964545685072867e+00 8.7144933207622108e-02
44 4.9889262122944951e+00 -5.2625564341002029e+00 6.2893319159386329e-01
49 -3.3521487664968794e+00 -5.6726783066381348e+00 -3.1052568895711494e+00
23 2.6910591392000378e+00 4.5217377435987434e+00 1.2431414293232086e+00
31 -1.2137577282937255e+00 2.0268100180314703e+00 -9.7395850996118805e-02
3 8.4923996979905203e-01 3.1418762059340777e-01 -6.3912272072932219e-01
22 -5.2188836792454518e+00 4.2555634530532211e+00 -4.3873476691850408e+00
30 -1.3462238630781862e+00 1.0418545293477948e+00 -1.1016639019306111e+00
60 -3.7574605564721586e+00 -6.0307875427419715e+00 -3.5246947220861968e+00
35 1.3345226768554266e+00 5.0029742209038197e-01 2.8641229427441424e+00
37 -1.7805140255845884e+00 1.2140214584480664e+00 -2.2265073901788459e+00
41 2.0874661037264897e-01 -6.9701598297907597e-01 -5.8203495844387154e-01
45 -2.5849271883896847e+00 1.6204602869165532e+00 -2.8946576662876069e+00
36 -1.1217877109611538e+00 -2.7359037710368241e+00 -2.2514663503374624e-01
40 4.7957022364437663e+00 -2.0725765651572310e+00 -2.6958077632617914e+00
42 -4.5351533556579531e+00 -2.3915196071777896e+00 2.1058309538404144e-01
48 1.2228540754982880e+00 7.8998634910681598e-02 -3.9822088016694884e-01
53 4.3693214239702955e+00 3.9811506175295404e+00 2.6445458170463865e+00
51 -2.3394093576305144e+00 2.7664815454176295e+00 4.3509700303650565e+00
57 1.1433821124718713e-01 -1.5670170198273878e+00 -2.0814868576955831e-01
61 -8.9293024279856215e-01 2.0033343537690698e+00 -1.2487352376829823e+00
52 4.7940149473631690e+00 -4.9119221166835381e+00 4.2517331562128842e+00
56 -5.8211143716302594e-01 -3.9743235564492085e-01 -2.0095025235163426e+00
58 2.6695231003096840e+00 -1.0533780221295008e+00 1.3662688329066752e+00
64 3.9217198033909910e+00 3.9105913229570115e+00 7.5376626537329443e+00
39 3.5017506527775359e+00 -5.3565729084921365e-01 -4.3470655497656310e+00
43 1.2286706775182532e+00 -5.5089849808766029e+00 -7.0217100291119161e-01
47 3.0542841751222456e+00 1.6659726007819589e+00 8.9127795507627994e-01
38 -6.4050934363464929e-01 -6.1238442484364475e-01 7.1329619936905031e-01
25 9.7835650126070939e-01 1.6204200310558764e-01 1.3301639932222076e+00
46 -3.0446016113671648e-02 -1.6054137540965632e+00 5.9779174764707381e+00
59 3.3933409795739005e+00 2.5675383553329434e+00 -3.2731885334332276e+00
34 5.4922745006786333e-01 9.3065731147143449e-02 2.1724391371509988e-01
50 -9.3103591718884804e-01 3.5400288054672151e+00 -2.2077966214036970e+00
55 8.7397374494345714e-01 -3.0225604582538672e+00 -4.1352355112113433e+00
28 6.4648962756636141e-01 2.6064822661580873e+00 4.6206112630123641e+00
63 3.1330925571892028e+00 -5.7967556323730109e+00 4.6233787916491820e-01
54 2.7201019549059295e+00 -3.5163356288233216e+00 -2.0564993136098142e+00
20 -7.3523997387218074e+00 -8.8938490118371005e-01 1.6456233535658136e+00
62 -3.9929704993382833e+00 3.2977536362004498e+00 -2.1647714388871426e+00
...

155
unittest/force-styles/tests/manybody-pair-tersoff_table.yaml Normal file
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@ -0,0 +1,155 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 12:29:41 202
epsilon: 5e-12
prerequisites: ! |
pair tersoff/table
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: tersoff/table
pair_coeff: ! |
* * SiC.tersoff Si Si Si Si C C C C
extract: ! ""
natoms: 64
init_vdwl: -163.150900631379
init_coul: 0
init_stress: ! |-
-5.4897522008245971e+02 -5.4663587944021037e+02 -5.6139301217903756e+02 -1.4199635275715510e+01 -1.3994168950171279e+01 5.4390995854173852e+01
init_forces: ! |2
2 2.9602521876147176e+00 -1.0588299237500024e+01 1.1519654700042441e+00
5 4.1945114341051344e+00 4.0211672993908660e+00 6.4807177213713789e+00
4 7.6414519558297345e-01 4.0213287923736052e-01 9.4797135442425891e+00
9 -1.3829119741572150e+01 3.3401097132503921e-01 8.3332674911616689e-01
11 2.7313064825056337e+00 4.0288498999271312e+00 8.9204006232997397e+00
13 -1.5858276216676674e+00 -2.3812904172209493e+00 1.2460511885998462e+00
8 -3.4780834065792208e+00 -4.5196290557007668e-01 -3.4348776679574877e-01
27 3.1192046243419642e+00 -6.5362165965430741e+00 1.2268967392291725e+00
12 7.8752077144580763e+00 -7.7186229362459287e+00 -5.2791355687772210e+00
16 -7.2727160608078663e+00 6.4043845780100694e+00 3.5171680304729906e+00
17 9.5539908170443351e+00 2.6379662075117647e+00 5.0065379719065648e+00
18 -3.9214261911691390e+00 -3.3891425704694704e+00 3.2978196749403610e+00
21 -3.2053627266037932e+00 -9.8463715357577080e+00 1.2907610236217359e+00
19 5.2750906204378756e-01 -5.0345590564215463e+00 -7.2650068215316805e+00
29 3.6213713199579916e+00 7.9953291551968046e+00 -2.4577113980133283e+00
24 4.1068476115479928e+00 7.3847707018820277e+00 2.2530281011135385e+00
26 9.6129454875876141e-01 4.2613557545514386e-01 -6.2159579949997381e+00
1 -8.1912855772716675e+00 7.5886846388025908e-01 -1.2625065086707230e+00
32 7.4385436017189335e+00 4.0458709198292651e+00 -3.4391105099892787e+00
7 -4.5092073870118954e+00 -7.7672008859314374e+00 -5.4813477436093789e+00
15 -4.3315594512093547e-02 -6.0171955193131588e-01 -1.0129803574581116e+01
33 -7.6856665163460098e+00 -5.2818773356933475e+00 4.5261055958856780e+00
6 6.6450032670391348e+00 -3.3655380833330351e+00 2.4183722566270958e+00
10 -4.6448815827296821e+00 2.1918982104407707e+00 -4.2071716578675620e+00
14 6.2686256403136342e+00 2.5996830623680731e+00 -7.3065524129950337e+00
44 9.0533765946125933e-01 3.1947260234644457e+00 1.2778048261494950e+01
49 -5.5873863516744358e+00 7.7963295187872799e+00 -5.6221013863655038e+00
23 7.0209277594565433e+00 -8.2135277331293750e+00 4.8499160246098310e+00
31 7.3989522015929481e+00 -4.1718648028621477e+00 -8.0313838020621731e-01
3 1.9949839597681829e-01 3.3201894207855709e+00 -1.2360566140445726e+00
22 7.4683745828756765e+00 5.0663239468298809e+00 -7.7210768214116170e+00
30 9.3099714838106973e+00 -4.1373208011398592e+00 2.4544416872471841e+00
60 -6.2782692138357969e+00 8.1725433314529354e+00 -4.4584611625037285e+00
35 -2.0808393703756760e+00 -1.0280587687024974e+01 5.1428083196561214e-01
37 -2.2686155372548118e+00 2.1330864264550597e+00 5.6453366760178820e+00
41 -5.9518488482655152e-01 2.1158297352137931e+00 8.6147740396231818e+00
45 -7.2126713192466338e+00 4.8416258879433061e+00 -4.7112137693868412e+00
36 -8.8187586785729322e-01 9.8685266592413150e+00 -4.8105107805298791e-01
40 -2.3301714443818611e+00 -3.2758889459093115e+00 -5.7819077673967341e+00
42 5.9189525707468791e+00 -2.5092320775490315e+00 -5.1879922894811976e+00
48 -9.3992551194731497e+00 -7.2012846985155203e+00 5.3036186825085387e+00
53 3.0404144992556801e+00 1.2322928313633699e-01 1.0538754040021310e+01
51 -1.0615361540829273e+01 -1.1947083105153979e+00 -2.4754943007799026e+00
57 -3.9058710558507475e+00 1.0936413442669394e+01 2.4938375966696702e+00
61 -2.3223894968810712e+00 -1.3559331880074218e+01 2.2972606944882779e-01
52 -1.0276662258817708e+00 1.2386607108895646e+00 2.7416968036121099e+00
56 -8.4656585326110989e-01 4.2930993591472042e+00 2.5997668721502096e+00
58 -9.2443565080752883e+00 -2.8306355780794106e+00 4.3004468885981195e+00
64 5.1027648459718051e+00 5.3292253828779392e+00 -8.7272294951206089e+00
39 6.2802322550736394e+00 -4.4534589381837577e+00 8.8595160616330659e+00
43 -3.9578007630386047e-01 1.7159840058827476e+00 1.2478759028161310e+00
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38 -3.1134573696082368e-01 5.3227648841703603e+00 -2.1683518971852513e+00
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run_vdwl: -178.058033986288
run_coul: 0
run_stress: ! |-
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62 3.5192808374081448e+00 6.4461039498890293e-01 -2.8499472299838891e-01
...

155
unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml Normal file
View File

@ -0,0 +1,155 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 10:29:02 202
epsilon: 5e-12
prerequisites: ! |
pair tersoff/zbl
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: tersoff/zbl
pair_coeff: ! |
* * SiC.tersoff.zbl Si Si Si Si C C C C
extract: ! ""
natoms: 64
init_vdwl: -154.312424904672
init_coul: 0
init_stress: ! |-
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init_forces: ! |2
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62 2.6584101684745818e+00 9.8218829465888779e-02 2.4244336018167600e-01
run_vdwl: -168.515804855579
run_coul: 0
run_stress: ! |-
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run_forces: ! |2
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58 -9.8957591837494618e+00 -1.0753274251205771e+00 3.8521254579996631e+00
64 3.3724731165803483e+00 3.2200570250582743e+00 -5.4250274767730042e+00
39 5.5046258795003506e+00 -3.6734121933735961e+00 7.8548197056507121e+00
43 -1.3459189031983463e+00 1.1486677610790905e+00 2.1193773133864147e+00
47 4.0131015467795255e+00 -1.1094771865954856e-01 7.2472616550054099e+00
38 -1.4114452832435900e+00 6.2046846182972999e+00 -3.9380910474694599e+00
25 -4.1774709120449858e+00 -4.9678314741113541e+00 -6.2607312380148255e+00
46 -6.9158221680072787e+00 6.3575947622331599e+00 5.1651381663367077e+00
59 6.3773097304508113e+00 4.3409941136654648e+00 -6.9533437007241155e+00
34 7.0071644178570391e-01 9.6756304631948331e-01 -8.7521477682404800e+00
50 4.8382411105825529e+00 -1.5201401041732816e+00 9.3971670483645164e-01
55 9.4611642726669309e+00 4.9437887022790628e-01 -1.6092705652227484e+00
28 -3.2397345588226778e+00 -2.7462426540062821e+00 3.7542506318260926e-01
63 -3.2853115933185668e+00 -4.1199055035244392e+00 -5.8243046369201750e+00
54 1.1694727578627844e+00 7.7340028625284152e-01 -1.0541423347485072e+01
20 3.3996176655745556e+00 -5.7342465446724944e-02 5.4967688817860072e-01
62 3.1309032507858996e+00 7.7916774786999388e-01 -3.9410827378090074e-01
...

155
unittest/force-styles/tests/manybody-pair-vashishta.yaml Normal file
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@ -0,0 +1,155 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 10:58:14 202
epsilon: 5e-13
prerequisites: ! |
pair vashishta
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: vashishta
pair_coeff: ! |
* * SiC.vashishta Si Si Si Si C C C C
extract: ! ""
natoms: 64
init_vdwl: -313.692565300211
init_coul: 0
init_stress: ! |-
-1.6865844788070896e+02 -1.6802557677032220e+02 -1.7078202792877408e+02 1.2410655645813289e+00 -1.2389436818899767e+01 1.3028516323660728e+00
init_forces: ! |2
2 1.4047821022916134e+00 -3.4557466406036697e-01 7.9241501680828397e-01
4 1.5843160204105311e-01 -1.1028096475846372e+00 -2.5757543801235155e-01
5 -7.4244711251462892e-01 5.0759473728923621e-01 4.7756151075234277e-01
6 -3.3887593589521825e-01 -5.0889866087169999e-02 4.4291059542940481e-01
7 6.2397209388287966e-01 1.5650484499784467e-01 1.1451269815786989e+00
8 5.2818538291552497e-01 4.4023965758370026e-01 -2.6801464948869519e-01
9 -7.0475179471280924e-01 1.4836164038322393e-02 8.0074140958481965e-01
10 -6.5223518994630725e-01 -7.0165070270421925e-01 -2.1536894255035988e-01
11 -3.7259714037422187e-01 -2.1888537767830751e-01 5.0838294742217438e-01
12 5.5060158706628637e-01 -2.0160641829856840e-01 9.4385633652860013e-02
13 5.3756367675513173e-01 -5.8165546465130247e-01 -3.5019921038526342e-01
14 -1.5936326739193174e-01 -3.5321279713531106e-01 1.8749544517274300e-02
15 2.1420534370487598e-01 1.8242928398200622e-01 7.5899213470388194e-02
16 -2.8658934277608583e-01 -4.1838870583984722e-01 -8.4865232124881129e-01
17 4.3921950961262524e-01 1.3242362092979842e-01 9.5220992145353334e-01
27 2.4765427605642529e-01 9.0700726983259783e-01 -2.1059681289778287e-01
33 -7.3377879347892039e-01 -1.0878799779475634e-01 -5.1965132343626030e-01
44 -3.2194872028199151e-02 6.8546389763352666e-01 2.7821776324844860e-01
3 1.3708556794578625e-01 8.5411982846933887e-01 -8.9498891697744809e-01
18 -8.4631731921500775e-01 -4.4236636472213586e-01 -3.1161952459012032e-01
19 -8.3055211370870574e-02 -7.1847184059982327e-01 2.1568757006036499e-01
21 -1.4865820075390945e-01 1.8932934602799723e-01 8.2154184263142627e-01
22 1.0215672350121201e+00 1.4715761910049885e-01 1.2993874645585812e-01
23 3.1140118096630404e-01 -6.0032762314866581e-02 -5.7046540879039520e-01
24 2.5897896904458467e-01 -1.0967568239388985e+00 2.3332780290403404e-01
26 7.0517946746267501e-01 3.1761242834462411e-01 -1.8447687215244010e-01
49 -8.2810885661784617e-01 1.0170766851786808e+00 2.9499403002766433e-01
1 4.0652502956324721e-01 -9.1496946301617188e-01 -6.3694160827578861e-01
29 -2.5096614495371911e-01 -3.2280555204710809e-01 -7.8829051869479860e-02
30 -2.8339564737837886e-01 -1.3874935555614967e-01 5.7662645971782236e-03
31 3.8758881586559812e-01 -9.1841528714741216e-02 2.7177297384787469e-01
32 8.5960795958976344e-01 3.3606082318697572e-01 -2.1871847942185818e-01
60 8.2145040521668156e-02 8.8970915666282513e-01 6.3991924667120936e-01
25 -1.2009733494362101e-01 2.3145989727328486e-01 -1.4422393173147061e-01
35 -3.3534537127094532e-01 7.6315277915305957e-01 1.9786863030810564e-01
36 -8.9374644030954165e-01 2.4197992356056630e-01 -2.6992311959917697e-01
37 1.0210562060212902e-01 -6.0820921533480399e-01 3.5865165186771186e-01
38 -1.0619990592652044e+00 3.9811077570080400e-01 3.5952328839664549e-01
39 8.2791774114859029e-01 3.2894839791485431e-01 6.3343120586878443e-01
40 2.5906624332440059e-01 4.1028513744218365e-01 -7.9906606975547689e-01
34 9.3511614095840012e-01 9.9555882470179213e-03 -4.4906877782009125e-01
41 1.2072922079160947e-01 -4.8949130894176940e-01 -1.3327165972435168e-01
42 4.9837527237279194e-01 7.1268817780157856e-01 5.0839531379284941e-01
43 4.7552136285959379e-01 2.2253227617700755e-01 2.3144957437005048e-01
45 -1.0693159811040500e+00 1.5621567566240435e-01 2.7928292547369132e-01
46 1.7624907025999317e-01 -6.2035718807434616e-02 -1.4161651193926755e-01
47 -3.2453126051658643e-01 9.4068662506403722e-01 -3.0837177671988286e-01
48 -1.5411935359197826e-01 -1.2869344840768573e+00 4.4935347966860295e-01
59 -2.6492058959645831e-01 1.0177772361376798e+00 -1.1679570774063064e+00
20 8.9690563017530156e-01 2.7650312180803749e-01 1.6742341511708736e-01
50 -1.3303889992590097e+00 -1.5530036067511843e-01 -2.8542326186128619e-02
51 -4.8616146106178049e-01 -1.6884814295791504e+00 -2.1452095397205029e-01
52 -5.5507340820572026e-01 -6.3140391845561972e-03 -9.1783294879880029e-01
53 7.2162563010911263e-01 4.8728051695705404e-02 2.4867065203167682e-01
54 1.6630503275218989e-01 -4.2637980829713018e-01 -2.6445409529452890e-01
55 -2.0441312919315491e-01 4.5571213735911037e-01 -2.2213382067240908e-01
56 -8.4770657142837894e-02 -4.9111925904915327e-01 3.1713056895555780e-01
58 4.5871855155288627e-01 1.7620429363715145e-01 5.8850394497842418e-01
28 1.4145701400013533e-01 5.7253504567460456e-01 -1.1163765815834221e+00
57 -1.5333131310312106e-01 3.7092149519733092e-01 1.1759008747976697e-01
61 -1.4701074072598794e+00 -7.2902116254680860e-01 -4.0309029925812756e-01
62 -2.6745936396158526e-01 2.8111058048742638e-01 1.6204295193993715e-01
63 3.3265811552668922e-01 -8.0829164437628798e-01 6.1676655388945945e-01
64 2.5167047246154373e-01 2.2796118436162449e-01 -1.2890847486936465e+00
run_vdwl: -313.860735066532
run_coul: 0
run_stress: ! |-
-1.6823266272734222e+02 -1.6769002622828248e+02 -1.7052203092220537e+02 1.6390415183743356e+00 -1.1679532092037334e+01 8.3280653475887612e-01
run_forces: ! |2
2 1.3393977794128566e+00 -2.7348565261442026e-01 8.7655961303357333e-01
4 1.9796427463902799e-01 -1.0921013729581110e+00 -2.9042812842603660e-01
5 -6.7902521648735226e-01 5.8080284239232793e-01 4.0066311685188527e-01
6 -2.8452980230104119e-01 -5.0018672753884857e-02 3.5551068635415151e-01
7 5.8572215816797180e-01 1.2640037062834633e-01 1.0942180533161248e+00
8 5.4834736203953538e-01 3.9763058063722501e-01 -2.0200882443276269e-01
9 -6.6261672013750861e-01 8.6603390966248570e-02 7.1554511072340488e-01
10 -5.5929402642412196e-01 -7.1960480457817821e-01 -1.4907250085043805e-01
11 -3.3250480870141408e-01 -1.6273718034280316e-01 5.7152914630563867e-01
12 5.5602656449431520e-01 -2.0378555616033520e-01 7.8990528833246532e-02
13 4.7489008863328686e-01 -6.2440679278521216e-01 -3.7631116796095471e-01
14 -2.0609926816794977e-01 -2.7580432590210063e-01 -4.0417350127801004e-02
15 2.7394322065681798e-01 9.3892857792986395e-02 3.7982358930011673e-02
16 -2.5162804323859178e-01 -3.7771297423259487e-01 -9.8238587852850667e-01
17 4.1877939802730868e-01 8.5731711109771958e-02 9.3859218724784710e-01
27 3.1723875018509745e-01 8.0840008953553444e-01 -1.3402639439359032e-01
33 -8.1204031193767900e-01 -2.5918584535096545e-02 -5.4822621102922708e-01
44 2.7166631736183833e-02 6.3755896938460666e-01 3.1019975268431810e-01
3 1.5707486941719284e-01 8.1153240527643589e-01 -9.7289836461546320e-01
18 -7.2471977878478144e-01 -4.0664368465993972e-01 -3.4553372464886356e-01
19 -4.8745937087625535e-02 -6.2356012040857323e-01 2.0727390034813520e-01
21 -1.9258260457687104e-01 1.5417500787852179e-01 8.4979385157019172e-01
22 9.6739412405966108e-01 1.7094777029994024e-01 1.6519141214180810e-01
23 2.9640988596724127e-01 -6.4727860062706630e-02 -5.2331198239284404e-01
24 3.1197288934637141e-01 -1.0653738889812776e+00 2.4613115703079824e-01
26 6.6963858336879611e-01 2.7536443311377506e-01 -1.3921358926032371e-01
49 -9.0057183341478408e-01 9.1800333277327995e-01 2.2039239023465473e-01
1 4.8644131471971841e-01 -9.1232608143660543e-01 -6.2310194460362922e-01
29 -2.8301007482603474e-01 -2.8409275618929547e-01 -5.7362303628387082e-02
30 -3.1800791834958703e-01 -1.4722568793242755e-01 -7.2299408071138382e-02
31 3.7785555685247557e-01 7.8528837793268580e-03 2.0510546212129288e-01
32 7.8568823142872413e-01 3.7621441926789645e-01 -2.2195231721335040e-01
60 1.7324286279956747e-02 8.9299818746122483e-01 6.4705074359535664e-01
25 -1.3222157048900707e-01 1.9287824417448718e-01 -1.0687909706274114e-01
35 -3.0228449693476567e-01 7.6823424966386022e-01 1.9710074184774423e-01
36 -9.1006897873334558e-01 2.2243346236343808e-01 -1.9589687356432450e-01
37 1.4230521719479650e-01 -6.5154051987310280e-01 3.9917443593572977e-01
38 -1.1292151026630861e+00 4.0635956316044064e-01 3.6653385069281041e-01
39 7.7368097436126093e-01 3.3585148445359836e-01 7.5798069110913358e-01
40 2.5675490646756788e-01 4.4146779801073416e-01 -7.5832420936942102e-01
34 9.0377430089083910e-01 2.3556023563222617e-03 -5.4249181274543457e-01
41 7.9683299154939075e-02 -5.0998023619050059e-01 -1.6942094109849781e-01
42 5.3489923215345148e-01 6.2583893444475647e-01 5.3150357966827078e-01
43 4.3150953366175226e-01 3.4251106617468263e-01 1.8713858579638765e-01
45 -1.0266415763007517e+00 1.6282879655478405e-01 2.4889912862867503e-01
46 1.6312901571568492e-01 -4.4541049259555897e-02 -1.6364537246217073e-01
47 -3.2467268967905150e-01 8.6794088351002507e-01 -1.8425672458764986e-01
48 -2.3621080452325272e-01 -1.1969459110188581e+00 5.3625923507429407e-01
59 -3.2367672070843334e-01 9.9079666853049564e-01 -1.1595397017822693e+00
20 8.1232215990984924e-01 2.8338121278738360e-01 2.3413383735199889e-01
50 -1.3715621346135916e+00 -1.6292126845965993e-01 -1.9130145378467800e-02
51 -4.9091417055006148e-01 -1.7653094190066536e+00 -1.9135516672542885e-01
52 -6.0210124847882640e-01 -2.7443951813942963e-02 -9.4957908163132521e-01
53 8.3243980764689196e-01 8.5420859954954353e-02 2.2294347279673232e-01
54 1.2671424980101897e-01 -4.6285869425318049e-01 -3.0047230827733917e-01
55 -1.7627588718280662e-01 5.2996528719115910e-01 -2.6201418848310271e-01
56 -1.0703755083130259e-01 -5.0757765604513283e-01 2.9114293137467201e-01
58 4.7688278738147094e-01 1.9738885358609715e-01 6.4289217276979960e-01
28 1.6455690667075529e-01 5.7894053910339294e-01 -1.1167034403931775e+00
57 -1.0905729896799360e-01 3.2808582473665598e-01 1.2346577335199894e-01
61 -1.4935302022207437e+00 -7.9239974668545465e-01 -4.4856933855602110e-01
62 -2.1277601252075656e-01 2.1138739770169473e-01 1.6557617222026333e-01
63 3.6167529106202745e-01 -7.6209406783076528e-01 6.3677417578544659e-01
64 3.3401913832828206e-01 1.9496253621395221e-01 -1.2154197634257087e+00
...

155
unittest/force-styles/tests/manybody-pair-vashishta_table.yaml Normal file
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@ -0,0 +1,155 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 12:26:05 202
epsilon: 1.0e-12
prerequisites: ! |
pair vashishta/table
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: vashishta/table 10000 0.2
pair_coeff: ! |
* * SiC.vashishta Si Si Si Si C C C C
extract: ! ""
natoms: 64
init_vdwl: -313.692612242023
init_coul: 0
init_stress: ! |-
-1.6865842944245654e+02 -1.6802555802886161e+02 -1.7078200929565867e+02 1.2410702337908432e+00 -1.2389422965610184e+01 1.3028679521322537e+00
init_forces: ! |2
2 1.4047810862502077e+00 -3.4557511292381471e-01 7.9241387100252669e-01
4 1.5842977016277032e-01 -1.1028070944350965e+00 -2.5757366998458364e-01
5 -7.4244708134640858e-01 5.0759502472968010e-01 4.7756201758480898e-01
6 -3.3887566608892361e-01 -5.0888855862226301e-02 4.4291166673417726e-01
7 6.2397126152661786e-01 1.5650439035879338e-01 1.1451277518876657e+00
8 5.2818534888694846e-01 4.4024010546864212e-01 -2.6801542201014483e-01
9 -7.0475239554061420e-01 1.4835088189460891e-02 8.0074042537333434e-01
10 -6.5223535528601728e-01 -7.0165094229987512e-01 -2.1537000776042828e-01
11 -3.7259483671434857e-01 -2.1888807143282896e-01 5.0838582784480901e-01
12 5.5059651162410916e-01 -2.0161213237228728e-01 9.4380338298230115e-02
13 5.3756160332764324e-01 -5.8165243112279463e-01 -3.5020061350045661e-01
14 -1.5936407475132430e-01 -3.5321096404176933e-01 1.8749553005965522e-02
15 2.1420418283785914e-01 1.8243030624759585e-01 7.5898630026710157e-02
16 -2.8658638170453432e-01 -4.1838551560221404e-01 -8.4864497225612867e-01
17 4.3922235564766421e-01 1.3242576554920804e-01 9.5220751900354750e-01
27 2.4765597883836338e-01 9.0700682072165972e-01 -2.1059580809672063e-01
33 -7.3377775982817861e-01 -1.0878846199652992e-01 -5.1965047041670365e-01
44 -3.2193309438836692e-02 6.8546285722744960e-01 2.7821922090391582e-01
3 1.3708563627216658e-01 8.5412021999234211e-01 -8.9498899575926238e-01
18 -8.4631785951847682e-01 -4.4236621557782119e-01 -3.1161827099886852e-01
19 -8.3055190857545647e-02 -7.1847263426953312e-01 2.1568711859842082e-01
21 -1.4865756035775646e-01 1.8932859336052132e-01 8.2154058870790170e-01
22 1.0215661027655285e+00 1.4715903967055510e-01 1.2993709905111550e-01
23 3.1140201639385451e-01 -6.0031908627583896e-02 -5.7046465821843895e-01
24 2.5898036316732242e-01 -1.0967549823637563e+00 2.3332917520009377e-01
26 7.0518023657092443e-01 3.1761184709309520e-01 -1.8447637213088361e-01
49 -8.2811185037572643e-01 1.0170729298274659e+00 2.9499069825625512e-01
1 4.0652330058013075e-01 -9.1496811068741879e-01 -6.3694021071271667e-01
29 -2.5096751879287688e-01 -3.2280416140141027e-01 -7.8829608736718404e-02
30 -2.8339557964285605e-01 -1.3874942549404048e-01 5.7653465110299824e-03
31 3.8758816855982753e-01 -9.1841664272267143e-02 2.7177272448705381e-01
32 8.5960761691311682e-01 3.3606116109676964e-01 -2.1871878356035168e-01
60 8.2141202649191669e-02 8.8970468473315456e-01 6.3991520035969329e-01
25 -1.2009758141046861e-01 2.3145940489169153e-01 -1.4422331905460625e-01
35 -3.3534451301875257e-01 7.6315242118647919e-01 1.9786973172868705e-01
36 -8.9374646041854811e-01 2.4197917322961615e-01 -2.6992324509651450e-01
37 1.0210504442609136e-01 -6.0820848407209538e-01 3.5865029760963263e-01
38 -1.0619993809979698e+00 3.9811089018874379e-01 3.5952405117685160e-01
39 8.2791956824087731e-01 3.2894625512937448e-01 6.3342895150479284e-01
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