jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Merge pull request #2679 from akohlmey/more-unittests 

Expand unit tests
This commit is contained in:
Axel Kohlmeyer 2021-04-02 17:51:29 -04:00 committed by GitHub
parent 7995fd8923 c4f59764d4
commit b976c2d13c
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
67 changed files with 7451 additions and 2485 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
doc/src/Commands_pair.rst
View File

@ -187,7 +187,7 @@ OPT.
* :doc:`mgpt <pair_mgpt>`
* :doc:`mie/cut (g) <pair_mie>`
* :doc:`mliap <pair_mliap>`
* :doc:`mm3/switch3/coulgauss/long <pair_mm3_switch3_coulgauss_long>`
* :doc:`mm3/switch3/coulgauss/long <pair_lj_switch3_coulgauss_long>`
* :doc:`momb <pair_momb>`
* :doc:`morse (gkot) <pair_morse>`
* :doc:`morse/smooth/linear (o) <pair_morse>`

2
doc/src/Packages_details.rst
View File

@ -2479,6 +2479,6 @@ which discuss the `QuickFF <quickff_>`_ methodology.
* :doc:`bond_style mm3 <bond_mm3>`
* :doc:`improper_style distharm <improper_distharm>`
* :doc:`improper_style sqdistharm <improper_sqdistharm>`
* :doc:`pair_style mm3/switch3/coulgauss/long <pair_mm3_switch3_coulgauss_long>`
* :doc:`pair_style mm3/switch3/coulgauss/long <pair_lj_switch3_coulgauss_long>`
* :doc:`pair_style lj/switch3/coulgauss/long <pair_lj_switch3_coulgauss_long>`
* examples/USER/yaff

12
doc/src/fix_halt.rst
View File

@ -115,6 +115,18 @@ The version with "bondmax" will just run somewhat faster, due to less
overhead in computing bond lengths and not storing them in a separate
compute.
A variable can be used to implement a large variety of conditions,
including to stop when a specific file exists. Example:
.. code-block:: LAMMPS
variable exit equal is_file(EXIT)
fix 10 all halt 100 v_exit != 0 error soft
Will stop the current run command when a file ``EXIT`` is created
in the current working directory. The condition can be cleared
by removing the file through the :doc:`shell <shell>` command.
The choice of operators listed above are the usual comparison
operators. The XOR operation (exclusive or) is also included as "\|\^".
In this context, XOR means that if either the attribute or avalue is

55
doc/src/pair_lj_switch3_coulgauss_long.rst
View File

@ -1,8 +1,12 @@
.. index:: pair_style lj/switch3/coulgauss/long
.. index:: pair_style mm3/switch3/coulgauss/long
pair_style lj/switch3/coulgauss/long command
============================================
pair_style mm3/switch3/coulgauss/long command
=============================================
Syntax
""""""
@ -10,7 +14,7 @@ Syntax
pair_style style args
* style = *lj/switch3/coulgauss/long*
* style = *lj/switch3/coulgauss/long* or *mm3/switch3/coulgauss/long*
* args = list of arguments for a particular style
.. parsed-literal::
@ -20,6 +24,11 @@ Syntax
cutoff2 = global cutoff for Coulombic (optional) (distance units)
width = width parameter of the smoothing function (distance units)
*mm3/switch3/coulgauss/long* args = cutoff (cutoff2) width
cutoff = global cutoff for MM3 (and Coulombic if only 1 arg) (distance units)
cutoff2 = global cutoff for Coulombic (optional) (distance units)
width = width parameter of the smoothing function (distance units)
Examples
""""""""
@ -31,6 +40,12 @@ Examples
pair_style lj/switch3/coulgauss/long 12.0 10.0 3.0
pair_coeff 1 0.2 2.5 1.2
pair_style mm3/switch3/coulgauss/long 12.0 3.0
pair_coeff 1 0.2 2.5 1.2
pair_style mm3/switch3/coulgauss/long 12.0 10.0 3.0
pair_coeff 1 0.2 2.5 1.2
Description
"""""""""""
@ -41,8 +56,17 @@ vdW potential
E = 4\epsilon \left[ \left(\frac{\sigma}{r}\right)^{12}-\left(\frac{\sigma}{r}\right)^{6} \right]
, which goes smoothly to zero at the cutoff r_c as defined
by the switching function
The *mm3/switch3/coulgauss/long* style evaluates the MM3
vdW potential :ref:`(Allinger) <mm3-allinger1989>`
.. math::
E & = \epsilon_{ij} \left[ -2.25 \left(\frac{r_{v,ij}}{r_{ij}}\right)^6 + 1.84(10)^5 \exp\left[-12.0 r_{ij}/r_{v,ij}\right] \right] S_3(r_{ij}) \\
r_{v,ij} & = r_{v,i} + r_{v,j} \\
\epsilon_{ij} & = \sqrt{\epsilon_i \epsilon_j}
Both potentials go smoothly to zero at the cutoff r_c as defined by the
switching function
.. math::
@ -85,14 +109,35 @@ commands:
Mixing, shift, table, tail correction, restart, rRESPA info
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
For atom type pairs I,J and I != J, the epsilon and sigma coefficients
and cutoff distance for all of the lj/long pair styles can be mixed.
The default mix value is *geometric*\ . See the "pair_modify" command
for details.
Shifting the potential energy is not necessary because the switching
function ensures that the potential is zero at the cut-off.
These pair styles support the :doc:`pair_modify <pair_modify>` table and
options since they can tabulate the short-range portion of the
long-range Coulombic interactions.
Thes pair styles do not support the :doc:`pair_modify <pair_modify>`
tail option for adding a long-range tail correction to the
Lennard-Jones portion of the energy and pressure.
These pair styles write their information to :doc:`binary restart files <restart>`, so pair_style and pair_coeff commands do not need
to be specified in an input script that reads a restart file.
These pair styles can only be used via the *pair* keyword of the
:doc:`run_style respa <run_style>` command. They do not support the
*inner*\ , *middle*\ , *outer* keywords.
Restrictions
""""""""""""
These styles are part of the USER-YAFF package. They are only
enabled if LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
These styles are part of the USER-YAFF package. They are only enabled
if LAMMPS was built with that package. See the :doc:`Build package
<Build_package>` doc page for more info.
Related commands
""""""""""""""""

109
doc/src/pair_mm3_switch3_coulgauss_long.rst
View File

@ -1,109 +0,0 @@
.. index:: pair_style mm3/switch3/coulgauss/long
pair_style mm3/switch3/coulgauss/long command
=============================================
Syntax
""""""
.. code-block:: LAMMPS
pair_style style args
* style = *mm3/switch3/coulgauss/long*
* args = list of arguments for a particular style
.. parsed-literal::
*mm3/switch3/coulgauss/long* args = cutoff (cutoff2) width
cutoff = global cutoff for MM3 (and Coulombic if only 1 arg) (distance units)
cutoff2 = global cutoff for Coulombic (optional) (distance units)
width = width parameter of the smoothing function (distance units)
Examples
""""""""
.. code-block:: LAMMPS
pair_style mm3/switch3/coulgauss/long 12.0 3.0
pair_coeff 1 0.2 2.5 1.2
pair_style mm3/switch3/coulgauss/long 12.0 10.0 3.0
pair_coeff 1 0.2 2.5 1.2
Description
"""""""""""
The *mm3/switch3/coulgauss/long* style evaluates the MM3
vdW potential :ref:`(Allinger) <mm3-allinger1989>`
.. math::
E & = \epsilon_{ij} \left[ -2.25 \left(\frac{r_{v,ij}}{r_{ij}}\right)^6 + 1.84(10)^5 \exp\left[-12.0 r_{ij}/r_{v,ij}\right] \right] S_3(r_{ij}) \\
r_{v,ij} & = r_{v,i} + r_{v,j} \\
\epsilon_{ij} & = \sqrt{\epsilon_i \epsilon_j}
, which goes smoothly to zero at the cutoff r_c as defined
by the switching function
.. math::
S_3(r) = \left\lbrace \begin{array}{ll}
1 & \quad\mathrm{if}\quad r < r_\mathrm{c} - w \\
3x^2 - 2x^3 & \quad\mathrm{if}\quad r < r_\mathrm{c} \quad\mathrm{with\quad} x=\frac{r_\mathrm{c} - r}{w} \\
0 & \quad\mathrm{if}\quad r >= r_\mathrm{c}
\end{array} \right.
where w is the width defined in the arguments. This potential
is combined with Coulomb interaction between Gaussian charge densities:
.. math::
E = \frac{q_i q_j \mathrm{erf}\left( r/\sqrt{\gamma_1^2+\gamma_2^2} \right) }{\epsilon r_{ij}}
where :math:`q_i` and :math:`q_j` are the charges on the 2 atoms,
epsilon is the dielectric constant which can be set by the
:doc:`dielectric <dielectric>` command, ::math:`\gamma_i` and
:math:`\gamma_j` are the widths of the Gaussian charge distribution and
erf() is the error-function. This style has to be used in conjunction
with the :doc:`kspace_style <kspace_style>` command
If one cutoff is specified it is used for both the vdW and Coulomb
terms. If two cutoffs are specified, the first is used as the cutoff
for the vdW terms, and the second is the cutoff for the Coulombic term.
The following coefficients must be defined for each pair of atoms
types via the :doc:`pair_coeff <pair_coeff>` command as in the examples
above, or in the data file or restart files read by the
:doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
commands:
* :math:`\epsilon` (energy)
* :math:`r_v` (distance)
* :math:`\gamma` (distance)
----------
Mixing, shift, table, tail correction, restart, rRESPA info
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
Mixing rules are fixed for this style as defined above.
Shifting the potential energy is not necessary because the switching
function ensures that the potential is zero at the cut-off.
Restrictions
""""""""""""
These styles are part of the USER-YAFF package. They are only
enabled if LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
Related commands
""""""""""""""""
:doc:`pair_coeff <pair_coeff>`
Default
"""""""
none

2
doc/src/pair_style.rst
View File

@ -250,7 +250,7 @@ accelerated styles exist.
* :doc:`mgpt <pair_mgpt>` - simplified model generalized pseudopotential theory (MGPT) potential
* :doc:`mesont/tpm <pair_mesont_tpm>` - nanotubes mesoscopic force field
* :doc:`mie/cut <pair_mie>` - Mie potential
* :doc:`mm3/switch3/coulgauss/long <pair_mm3_switch3_coulgauss_long>` - smoothed MM3 vdW potential with Gaussian electrostatics
* :doc:`mm3/switch3/coulgauss/long <pair_lj_switch3_coulgauss_long>` - smoothed MM3 vdW potential with Gaussian electrostatics
* :doc:`momb <pair_momb>` - Many-Body Metal-Organic (MOMB) force field
* :doc:`morse <pair_morse>` - Morse potential
* :doc:`morse/smooth/linear <pair_morse>` - linear smoothed Morse potential

10
doc/src/variable.rst
View File

@ -65,8 +65,8 @@ Syntax
bound(group,dir,region), gyration(group,region), ke(group,reigon),
angmom(group,dim,region), torque(group,dim,region),
inertia(group,dimdim,region), omega(group,dim,region)
special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x)
feature functions = is_active(category,feature,exact), is_defined(category,id,exact)
special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name)
feature functions = is_available(category,feature), is_active(category,feature), is_defined(category,id)
atom value = id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i]
atom vector = id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q
compute references = c_ID, c_ID[i], c_ID[i][j], C_ID, C_ID[i]
@ -429,7 +429,7 @@ argument. For *equal*\ -style variables the formula computes a scalar
quantity, which becomes the value of the variable whenever it is
evaluated. For *vector*\ -style variables the formula must compute a
vector of quantities, which becomes the value of the variable whenever
it is evaluated. The calculated vector can be on length one, but it
it is evaluated. The calculated vector can be of length one, but it
cannot be a simple scalar value like that produced by an equal-style
compute. I.e. the formula for a vector-style variable must have at
least one quantity in it that refers to a global vector produced by a
@ -821,6 +821,10 @@ Special Functions
Special functions take specific kinds of arguments, meaning their
arguments cannot be formulas themselves.
The is_file(x) function is a test whether 'x' is a (readable) file
and returns 1 in this case, otherwise it returns 0. For that 'x'
is taken as a literal string and must not have any blanks in it.
The sum(x), min(x), max(x), ave(x), trap(x), and slope(x) functions
each take 1 argument which is of the form "c_ID" or "c_ID[N]" or
"f_ID" or "f_ID[N]" or "v_name". The first two are computes and the

86
src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp
View File

@ -17,21 +17,20 @@
#include "pair_lj_switch3_coulgauss_long.h"
#include <cmath>
#include <cstring>
#include "atom.h"
#include "comm.h"
#include "error.h"
#include "force.h"
#include "kspace.h"
#include "update.h"
#include "respa.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "neighbor.h"
#include "update.h"
#include <cmath>
#include <cstring>
using namespace LAMMPS_NS;
using namespace MathConst;
@ -49,7 +48,6 @@ using namespace MathConst;
PairLJSwitch3CoulGaussLong::PairLJSwitch3CoulGaussLong(LAMMPS *lmp) : Pair(lmp)
{
ewaldflag = pppmflag = 1;
respa_enable = 1;
writedata = 1;
ftable = nullptr;
qdist = 0.0;
@ -170,8 +168,8 @@ void PairLJSwitch3CoulGaussLong::compute(int eflag, int vflag)
expn2 = 0.0;
erfc2 = 0.0;
forcecoul2 = 0.0;
}
else {
prefactor2 = 0.0;
} else {
rrij = lj2[itype][jtype]*r;
expn2 = exp(-rrij*rrij);
erfc2 = erfc(rrij);
@ -333,42 +331,19 @@ void PairLJSwitch3CoulGaussLong::init_style()
if (!atom->q_flag)
error->all(FLERR,"Pair style lj/switch3/coulgauss/long requires atom attribute q");
// request regular or rRESPA neighbor list
int irequest;
int respa = 0;
if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
}
irequest = neighbor->request(this,instance_me);
if (respa >= 1) {
neighbor->requests[irequest]->respaouter = 1;
neighbor->requests[irequest]->respainner = 1;
}
if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
cut_coulsq = cut_coul * cut_coul;
// set rRESPA cutoffs
if (strstr(update->integrate_style,"respa") &&
((Respa *) update->integrate)->level_inner >= 0)
cut_respa = ((Respa *) update->integrate)->cutoff;
else cut_respa = nullptr;
// insure use of KSpace long-range solver, set g_ewald
if (force->kspace == nullptr)
error->all(FLERR,"Pair style requires a KSpace style");
g_ewald = force->kspace->g_ewald;
neighbor->request(this,instance_me);
// setup force tables
if (ncoultablebits) init_tables(cut_coul,cut_respa);
if (ncoultablebits) init_tables(cut_coul,nullptr);
}
/* ----------------------------------------------------------------------
@ -413,11 +388,6 @@ double PairLJSwitch3CoulGaussLong::init_one(int i, int j)
lj4[j][i] = lj4[i][j];
offset[j][i] = offset[i][j];
// check interior rRESPA cutoff
if (cut_respa && MIN(cut_lj[i][j],cut_coul) < cut_respa[3])
error->all(FLERR,"Pair cutoff < Respa interior cutoff");
// compute I,J contribution to long-range tail correction
// count total # of atoms of type I and J via Allreduce
@ -610,7 +580,7 @@ double PairLJSwitch3CoulGaussLong::single(int i, int j, int itype, int jtype,
double &fforce)
{
double r2inv,r6inv,r,grij,expm2,t,erfc1,prefactor,prefactor2;
double fraction,table,forcecoul,forcecoul2,forcelj,phicoul;
double fraction,table,forcecoul,forcecoul2,forcelj;
double rrij,expn2,erfc2,expb,ecoul,evdwl,trx,tr,ftr;
int itable;
@ -643,32 +613,31 @@ double PairLJSwitch3CoulGaussLong::single(int i, int j, int itype, int jtype,
} else forcecoul = 0.0;
if (rsq < cut_ljsq[itype][jtype]) {
r = sqrt(rsq);
r6inv = r2inv*r2inv*r2inv;
rrij = lj2[itype][jtype] * r;
if (rrij==0.0) {
forcelj = r6inv*(12.0*lj3[itype][jtype]*r6inv-6.0*lj4[itype][jtype]);
if (lj2[itype][jtype] == 0.0) {
expn2 = 0.0;
erfc2 = 0.0;
}
else {
forcecoul2 = 0.0;
} else {
r = sqrt(rsq);
rrij = lj2[itype][jtype]*r;
expn2 = exp(-rrij*rrij);
erfc2 = erfc(rrij);
prefactor2 = -force->qqrd2e*atom->q[i]*atom->q[j]/r;
forcecoul2 = prefactor2*(erfc2+EWALD_F*rrij*expn2);
}
prefactor2 = -force->qqrd2e * atom->q[i]*atom->q[j]/r;
forcecoul2 = prefactor2 * (erfc2 + EWALD_F*rrij*expn2);
forcelj = expb*lj1[itype][jtype]*r-6.0*lj4[itype][jtype]*r6inv;
} else forcelj = 0.0;
double eng = 0.0;
evdwl = ecoul = 0.0;
if (rsq < cut_coulsq) {
if (!ncoultablebits || rsq <= tabinnersq)
phicoul = prefactor*erfc1;
ecoul = prefactor*erfc1;
else {
table = etable[itable] + fraction*detable[itable];
phicoul = atom->q[i]*atom->q[j] * table;
ecoul = atom->q[i]*atom->q[j] * table;
}
if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor;
eng += phicoul;
if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
}
if (rsq < cut_ljsq[itype][jtype]) {
@ -678,7 +647,7 @@ double PairLJSwitch3CoulGaussLong::single(int i, int j, int itype, int jtype,
} else evdwl = 0.0;
// Truncation, see Yaff Switch3
if (truncw>0) {
if (truncw > 0) {
if (rsq < cut_ljsq[itype][jtype]) {
if (r>cut_lj[itype][jtype]-truncw) {
trx = (cut_lj[itype][jtype]-r)*truncwi;
@ -689,10 +658,9 @@ double PairLJSwitch3CoulGaussLong::single(int i, int j, int itype, int jtype,
}
}
}
eng += evdwl*factor_lj;
fforce = (forcecoul + factor_coul*forcecoul2 + factor_lj*forcelj) * r2inv;
return eng;
return evdwl*factor_lj + ecoul;
}
/* ---------------------------------------------------------------------- */

93
src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp
View File

@ -17,21 +17,20 @@
#include "pair_mm3_switch3_coulgauss_long.h"
#include <cmath>
#include <cstring>
#include "atom.h"
#include "comm.h"
#include "error.h"
#include "force.h"
#include "kspace.h"
#include "update.h"
#include "respa.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "neighbor.h"
#include "update.h"
#include <cmath>
#include <cstring>
using namespace LAMMPS_NS;
using namespace MathConst;
@ -49,7 +48,6 @@ using namespace MathConst;
PairMM3Switch3CoulGaussLong::PairMM3Switch3CoulGaussLong(LAMMPS *lmp) : Pair(lmp)
{
ewaldflag = pppmflag = 1;
respa_enable = 1;
writedata = 1;
ftable = nullptr;
qdist = 0.0;
@ -173,8 +171,7 @@ void PairMM3Switch3CoulGaussLong::compute(int eflag, int vflag)
expn2 = 0.0;
erfc2 = 0.0;
forcecoul2 = 0.0;
}
else {
} else {
rrij = lj2[itype][jtype]*r;
expn2 = exp(-rrij*rrij);
erfc2 = erfc(rrij);
@ -335,42 +332,19 @@ void PairMM3Switch3CoulGaussLong::init_style()
if (!atom->q_flag)
error->all(FLERR,"Pair style mm3/switch3/coulgauss/long requires atom attribute q");
// request regular or rRESPA neighbor list
int irequest;
int respa = 0;
if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
}
irequest = neighbor->request(this,instance_me);
if (respa >= 1) {
neighbor->requests[irequest]->respaouter = 1;
neighbor->requests[irequest]->respainner = 1;
}
if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
cut_coulsq = cut_coul * cut_coul;
// set rRESPA cutoffs
if (strstr(update->integrate_style,"respa") &&
((Respa *) update->integrate)->level_inner >= 0)
cut_respa = ((Respa *) update->integrate)->cutoff;
else cut_respa = nullptr;
// insure use of KSpace long-range solver, set g_ewald
if (force->kspace == nullptr)
error->all(FLERR,"Pair style requires a KSpace style");
g_ewald = force->kspace->g_ewald;
neighbor->request(this,instance_me);
// setup force tables
if (ncoultablebits) init_tables(cut_coul,cut_respa);
if (ncoultablebits) init_tables(cut_coul,nullptr);
}
/* ----------------------------------------------------------------------
@ -414,11 +388,6 @@ double PairMM3Switch3CoulGaussLong::init_one(int i, int j)
lj4[j][i] = lj4[i][j];
offset[j][i] = offset[i][j];
// check interior rRESPA cutoff
if (cut_respa && MIN(cut_lj[i][j],cut_coul) < cut_respa[3])
error->all(FLERR,"Pair cutoff < Respa interior cutoff");
// compute I,J contribution to long-range tail correction
// count total # of atoms of type I and J via Allreduce
@ -610,8 +579,8 @@ double PairMM3Switch3CoulGaussLong::single(int i, int j, int itype, int jtype,
double &fforce)
{
double r2inv,r6inv,r,grij,expm2,t,erfc1,prefactor,prefactor2;
double fraction,table,forcecoul,forcecoul2,forcelj,phicoul;
double expb,rrij,expn2,erfc2,ecoul,evdwl,trx,tr,ftr;
double fraction,table,forcecoul,forcecoul2,forcelj;
double expb,rrij,expn2,erfc2,evdwl,ecoul,trx,tr,ftr;
int itable;
@ -644,32 +613,34 @@ double PairMM3Switch3CoulGaussLong::single(int i, int j, int itype, int jtype,
if (rsq < cut_ljsq[itype][jtype]) {
r = sqrt(rsq);
r6inv = r2inv*r2inv*r2inv;
expb = lj3[itype][jtype]*exp(-lj1[itype][jtype]*r);
rrij = lj2[itype][jtype] * r;
if (rrij==0.0) {
forcelj = expb*lj1[itype][jtype]*r;
r6inv = r2inv*r2inv*r2inv;
forcelj -= 6.0*lj4[itype][jtype]*r6inv;
if (lj2[itype][jtype] == 0.0) {
expn2 = 0.0;
erfc2 = 0.0;
}
else {
forcecoul2 = 0.0;
prefactor2 = 0.0;
} else {
rrij = lj2[itype][jtype]*r;
expn2 = exp(-rrij*rrij);
erfc2 = erfc(rrij);
prefactor2 = -force->qqrd2e * atom->q[i]*atom->q[j]/r;
forcecoul2 = prefactor2 * (erfc2 + EWALD_F*rrij*expn2);
}
prefactor2 = -force->qqrd2e * atom->q[i]*atom->q[j]/r;
forcecoul2 = prefactor2 * (erfc2 + EWALD_F*rrij*expn2);
forcelj = expb*lj1[itype][jtype]*r-6.0*lj4[itype][jtype]*r6inv;
} else forcelj = 0.0;
} else expb = forcelj = 0.0;
double eng = 0.0;
evdwl = ecoul = 0.0;
if (rsq < cut_coulsq) {
if (!ncoultablebits || rsq <= tabinnersq)
phicoul = prefactor*erfc1;
ecoul = prefactor*erfc1;
else {
table = etable[itable] + fraction*detable[itable];
phicoul = atom->q[i]*atom->q[j] * table;
ecoul = atom->q[i]*atom->q[j] * table;
}
if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor;
eng += phicoul;
if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
}
if (rsq < cut_ljsq[itype][jtype]) {
@ -678,7 +649,7 @@ double PairMM3Switch3CoulGaussLong::single(int i, int j, int itype, int jtype,
} else evdwl = 0.0;
// Truncation, see Yaff Switch3
if (truncw>0) {
if (truncw > 0) {
if (rsq < cut_ljsq[itype][jtype]) {
if (r>cut_lj[itype][jtype]-truncw) {
trx = (cut_lj[itype][jtype]-r)*truncwi;
@ -689,10 +660,10 @@ double PairMM3Switch3CoulGaussLong::single(int i, int j, int itype, int jtype,
}
}
}
eng += evdwl*factor_lj;
fforce = (forcecoul + factor_coul*forcecoul2 + factor_lj*forcelj) * r2inv;
return eng;
return ecoul + evdwl*factor_lj;
;
}
/* ---------------------------------------------------------------------- */

11
src/info.cpp
View File

@ -64,9 +64,6 @@
#endif
namespace LAMMPS_NS {
// same as in variable.cpp
enum {INDEX,LOOP,WORLD,UNIVERSE,ULOOP,STRING,GETENV,
SCALARFILE,ATOMFILE,FORMAT,EQUAL,ATOM,VECTOR,PYTHON,INTERNAL};
enum {COMPUTES=1<<0,
DUMPS=1<<1,
@ -106,9 +103,11 @@ static const int STYLES = ATOM_STYLES | INTEGRATE_STYLES | MINIMIZE_STYLES
using namespace LAMMPS_NS;
// must match enumerator in variable.h
static const char *varstyles[] = {
"index", "loop", "world", "universe", "uloop", "string", "getenv",
"file", "atomfile", "format", "equal", "atom", "vector", "python", "internal", "(unknown)"};
"file", "atomfile", "format", "equal", "atom", "vector", "python",
"internal", "(unknown)"};
static const char *mapstyles[] = { "none", "array", "hash", "yes" };
@ -649,11 +648,11 @@ void Info::command(int narg, char **arg)
fmt::print(out,"Variable[{:3d}]: {:16} style = {:16} def =",
i,std::string(names[i])+',',
std::string(varstyles[style[i]])+',');
if (style[i] == INTERNAL) {
if (style[i] == Variable::INTERNAL) {
fmt::print(out,"{:.8}\n",input->variable->dvalue[i]);
continue;
}
if ((style[i] != LOOP) && (style[i] != ULOOP))
if ((style[i] != Variable::LOOP) && (style[i] != Variable::ULOOP))
ndata = input->variable->num[i];
for (int j=0; j < ndata; ++j)
if (data[i][j]) fmt::print(out," {}",data[i][j]);

107
src/variable.cpp
View File

@ -39,6 +39,7 @@
#include <cmath>
#include <cstring>
#include <unistd.h>
#include <unordered_map>
#include <vector>
using namespace LAMMPS_NS;
@ -53,8 +54,6 @@ using namespace MathConst;
#define MYROUND(a) (( a-floor(a) ) >= .5) ? ceil(a) : floor(a)
enum{INDEX,LOOP,WORLD,UNIVERSE,ULOOP,STRING,GETENV,
SCALARFILE,ATOMFILE,FORMAT,EQUAL,ATOM,VECTOR,PYTHON,INTERNAL};
enum{ARG,OP};
// customize by adding a function
@ -66,7 +65,7 @@ enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,MODULO,UNARY,
SQRT,EXP,LN,LOG,ABS,SIN,COS,TAN,ASIN,ACOS,ATAN,ATAN2,
RANDOM,NORMAL,CEIL,FLOOR,ROUND,RAMP,STAGGER,LOGFREQ,LOGFREQ2,
LOGFREQ3,STRIDE,STRIDE2,VDISPLACE,SWIGGLE,CWIGGLE,GMASK,RMASK,
GRMASK,IS_ACTIVE,IS_DEFINED,IS_AVAILABLE,
GRMASK,IS_ACTIVE,IS_DEFINED,IS_AVAILABLE,IS_FILE,
VALUE,ATOMARRAY,TYPEARRAY,INTARRAY,BIGINTARRAY,VECTORARRAY};
// customize by adding a special function
@ -76,6 +75,20 @@ enum{SUM,XMIN,XMAX,AVE,TRAP,SLOPE};
#define BIG 1.0e20
// constants for variable expressions. customize by adding new items.
// if needed (cf. 'version') initialize in Variable class constructor.
static std::unordered_map<std::string, double> constants = {
{"PI", MY_PI },
{"version", -1 },
{"yes", 1 },
{"no", 0 },
{"on", 1 },
{"off", 0 },
{"true", 1 },
{"false", 0 }
};
/* ---------------------------------------------------------------------- */
Variable::Variable(LAMMPS *lmp) : Pointers(lmp)
@ -98,6 +111,10 @@ Variable::Variable(LAMMPS *lmp) : Pointers(lmp)
randomequal = nullptr;
randomatom = nullptr;
// override initializer since LAMMPS class needs to be instantiated
constants["version"] = lmp->num_ver;
// customize by assigning a precedence level
precedence[DONE] = 0;
@ -517,12 +534,10 @@ void Variable::set(int narg, char **arg)
if (replaceflag) return;
if (!utils::is_id(arg[0]))
error->all(FLERR,fmt::format("Variable name '{}' must have only alphanu"
"meric characters or underscores",arg[0]));
names[nvar] = utils::strdup(arg[0]);
for (auto c : std::string(arg[0]))
if (!isalnum(c) && (c != '_'))
error->all(FLERR,fmt::format("Variable name '{}' must have only "
"alphanumeric characters or underscores",
names[nvar]));
nvar++;
}
@ -966,9 +981,12 @@ double Variable::compute_equal(int ivar)
don't need to flag eval_in_progress since is an immediate variable
------------------------------------------------------------------------- */
double Variable::compute_equal(char *str)
double Variable::compute_equal(const std::string &str)
{
return evaluate(str,nullptr,-1);
char *ptr = utils::strdup(str);
double val = evaluate(ptr,nullptr,-1);
delete[] ptr;
return val;
}
/* ----------------------------------------------------------------------
@ -1215,6 +1233,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
int i = 0;
int expect = ARG;
if (str == nullptr)
print_var_error(FLERR,"Invalid syntax in variable formula",ivar);
while (1) {
onechar = str[i];
@ -2093,8 +2114,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
// constant
// ----------------
} else if (is_constant(word)) {
value1 = constant(word);
} else if (constants.find(word) != constants.end()) {
value1 = constants[word];
if (tree) {
Tree *newtree = new Tree();
newtree->type = VALUE;
@ -4058,7 +4079,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
strcmp(word,"gmask") && strcmp(word,"rmask") &&
strcmp(word,"grmask") && strcmp(word,"next") &&
strcmp(word,"is_active") && strcmp(word,"is_defined") &&
strcmp(word,"is_available"))
strcmp(word,"is_available") && strcmp(word,"is_file"))
return 0;
// parse contents for comma-separated args
@ -4467,6 +4488,26 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
// save value in tree or on argstack
if (tree) {
Tree *newtree = new Tree();
newtree->type = VALUE;
newtree->value = value;
newtree->first = newtree->second = nullptr;
newtree->nextra = 0;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value;
} else if (strcmp(word,"is_file") == 0) {
if (narg != 1)
print_var_error(FLERR,"Invalid is_file() function in "
"variable formula",ivar);
FILE *fp = fopen(args[0],"r");
value = (fp == nullptr) ? 0.0 : 1.0;
if (fp) fclose(fp);
// save value in tree or on argstack
if (tree) {
Tree *newtree = new Tree();
newtree->type = VALUE;
@ -4663,43 +4704,6 @@ void Variable::atom_vector(char *word, Tree **tree,
}
}
/* ----------------------------------------------------------------------
check if word matches a constant
return 1 if yes, else 0
customize by adding a constant: PI, version
------------------------------------------------------------------------- */
int Variable::is_constant(char *word)
{
if (strcmp(word,"PI") == 0) return 1;
if (strcmp(word,"version") == 0) return 1;
if (strcmp(word,"yes") == 0) return 1;
if (strcmp(word,"no") == 0) return 1;
if (strcmp(word,"on") == 0) return 1;
if (strcmp(word,"off") == 0) return 1;
if (strcmp(word,"true") == 0) return 1;
if (strcmp(word,"false") == 0) return 1;
return 0;
}
/* ----------------------------------------------------------------------
process a constant in formula
customize by adding a constant: PI, version
------------------------------------------------------------------------- */
double Variable::constant(char *word)
{
if (strcmp(word,"PI") == 0) return MY_PI;
if (strcmp(word,"version") == 0) return lmp->num_ver;
if (strcmp(word,"yes") == 0) return 1.0;
if (strcmp(word,"no") == 0) return 0.0;
if (strcmp(word,"on") == 0) return 1.0;
if (strcmp(word,"off") == 0) return 0.0;
if (strcmp(word,"true") == 0) return 1.0;
if (strcmp(word,"false") == 0) return 0.0;
return 0.0;
}
/* ----------------------------------------------------------------------
parse string for comma-separated args
store copy of each arg in args array
@ -4725,7 +4729,6 @@ int Variable::parse_args(char *str, char **args)
return narg;
}
/* ----------------------------------------------------------------------
find next comma in str
skip commas inside one or more nested parenthesis
@ -5059,7 +5062,7 @@ VarReader::VarReader(LAMMPS *lmp, char *name, char *file, int flag) :
id_fix = nullptr;
buffer = nullptr;
if (style == ATOMFILE) {
if (style == Variable::ATOMFILE) {
if (atom->map_style == Atom::MAP_NONE)
error->all(FLERR,"Cannot use atomfile-style "
"variable unless an atom map exists");

8
src/variable.h
View File

@ -41,7 +41,7 @@ class Variable : protected Pointers {
char *retrieve(const char *);
double compute_equal(int);
double compute_equal(char *);
double compute_equal(const std::string &);
void compute_atom(int, int, double *, int, int);
int compute_vector(int, double **);
void internal_set(int, double);
@ -53,6 +53,10 @@ class Variable : protected Pointers {
int nvar; // # of defined variables
char **names; // name of each variable
// must match "varstyles" array in info.cpp
enum{INDEX,LOOP,WORLD,UNIVERSE,ULOOP,STRING,GETENV,
SCALARFILE,ATOMFILE,FORMAT,EQUAL,ATOM,VECTOR,PYTHON,INTERNAL};
private:
int me;
int maxvar; // max # of variables following lists can hold
@ -122,8 +126,6 @@ class Variable : protected Pointers {
Tree **, Tree **, int &, double *, int &);
int is_atom_vector(char *);
void atom_vector(char *, Tree **, Tree **, int &);
int is_constant(char *);
double constant(char *);
int parse_args(char *, char **);
char *find_next_comma(char *);
void print_var_error(const std::string &, int, const std::string &,

9
unittest/CMakeLists.txt
View File

@ -1,5 +1,14 @@
include(GTest)
# check if we can run the compiled executable and whether it prints
# the LAMMPS version header in the output for an empty input
file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/in.empty "")
add_test(NAME RunLammps
COMMAND $<TARGET_FILE:lmp> -log none -echo none -in in.empty
WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(RunLammps PROPERTIES
PASS_REGULAR_EXPRESSION "^LAMMPS \\([0-9]+ [A-Za-z]+ 2[0-9][0-9][0-9]\\)")
if(BUILD_MPI)
function(add_mpi_test)
set(MPI_TEST_NUM_PROCS 1)

2
unittest/c-library/test_library_mpi.cpp
View File

@ -191,7 +191,7 @@ TEST(MPI, multi_partition)
EXPECT_EQ(lammps_extract_setting(lmp, "world_rank"), 0);
char *part_id = (char *)lammps_extract_variable(lmp, "partition", nullptr);
ASSERT_THAT(part_id, StrEq(std::to_string(me+1)));
ASSERT_THAT(part_id, StrEq(std::to_string(me + 1)));
lammps_close(lmp);
};

4
unittest/commands/CMakeLists.txt
View File

@ -37,6 +37,10 @@ add_executable(test_groups test_groups.cpp)
target_link_libraries(test_groups PRIVATE lammps GTest::GMock GTest::GTest)
add_test(NAME Groups COMMAND test_groups WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_executable(test_variables test_variables.cpp)
target_link_libraries(test_variables PRIVATE lammps GTest::GMock GTest::GTest)
add_test(NAME Variables COMMAND test_variables WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_executable(test_kim_commands test_kim_commands.cpp)
if(KIM_EXTRA_UNITTESTS)
if(CURL_FOUND)

123
unittest/commands/test_groups.cpp
View File

@ -22,6 +22,7 @@
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/core.h"
#include <cstring>
#include <vector>
@ -29,12 +30,6 @@
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
#if defined(OMPI_MAJOR_VERSION)
const bool have_openmpi = true;
#else
const bool have_openmpi = false;
#endif
using LAMMPS_NS::utils::split_words;
namespace LAMMPS_NS {
@ -42,54 +37,22 @@ using ::testing::ExitedWithCode;
using ::testing::MatchesRegex;
using ::testing::StrEq;
#define TEST_FAILURE(errmsg, ...) \
if (Info::has_exceptions()) { \
::testing::internal::CaptureStdout(); \
ASSERT_ANY_THROW({__VA_ARGS__}); \
auto mesg = ::testing::internal::GetCapturedStdout(); \
if (verbose) std::cout << mesg; \
ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
} else { \
if (!have_openmpi) { \
::testing::internal::CaptureStdout(); \
ASSERT_DEATH({__VA_ARGS__}, ""); \
auto mesg = ::testing::internal::GetCapturedStdout(); \
if (verbose) std::cout << mesg; \
ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
} \
}
class GroupTest : public ::testing::Test {
class GroupTest : public LAMMPSTest {
protected:
LAMMPS *lmp;
Group *group;
Domain *domain;
void SetUp() override
{
const char *args[] = {"GroupTest", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
if (!verbose) ::testing::internal::CaptureStdout();
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
if (!verbose) ::testing::internal::GetCapturedStdout();
group = lmp->group;
testbinary = "GroupTest";
LAMMPSTest::SetUp();
group = lmp->group;
domain = lmp->domain;
}
void TearDown() override
{
if (!verbose) ::testing::internal::CaptureStdout();
delete lmp;
if (!verbose) ::testing::internal::GetCapturedStdout();
std::cout.flush();
}
void command(const std::string &cmd) { lmp->input->one(cmd); }
void atomic_system()
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("units real");
command("lattice sc 1.0 origin 0.125 0.125 0.125");
command("region box block -2 2 -2 2 -2 2");
@ -101,23 +64,25 @@ protected:
command("region top block INF INF -2.0 -1.0 INF INF");
command("set region left type 2");
command("set region right type 3");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
}
void molecular_system()
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("fix props all property/atom mol rmass q");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
atomic_system();
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("variable molid atom floor(id/4)+1");
command("variable charge atom 2.0*sin(PI/32*id)");
command("set atom * mol v_molid");
command("set atom * charge v_charge");
command("set type 1 mass 0.5");
command("set type 2*4 mass 2.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
}
};
@ -131,7 +96,7 @@ TEST_F(GroupTest, EmptyDelete)
{
atomic_system();
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("group new1 empty");
command("group new2 empty");
command("group new2 empty");
@ -143,16 +108,16 @@ TEST_F(GroupTest, EmptyDelete)
command("compute 1 new3 ke");
command("dump 1 new4 atom 50 dump.melt");
command("atom_modify first new5");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
ASSERT_EQ(group->ngroup, 7);
TEST_FAILURE(".*ERROR: Illegal group command.*", command("group new3 xxx"););
TEST_FAILURE(".*ERROR: Illegal group command.*", command("group new3 empty xxx"););
TEST_FAILURE(".*ERROR: Group command requires atom attribute molecule.*",
command("group new2 include molecule"););
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
group->assign("new1 delete");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
ASSERT_EQ(group->ngroup, 6);
TEST_FAILURE(".*ERROR: Illegal group command.*", command("group new2 delete xxx"););
@ -172,13 +137,13 @@ TEST_F(GroupTest, RegionClear)
{
atomic_system();
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("group one region left");
command("group two region right");
command("group three empty");
command("group four region left");
command("group four region right");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
ASSERT_EQ(group->count(group->find("one")), 16);
ASSERT_EQ(group->count(group->find("two")), 16);
ASSERT_EQ(group->count(group->find("three")), 0);
@ -189,20 +154,20 @@ TEST_F(GroupTest, RegionClear)
TEST_FAILURE(".*ERROR: Illegal group command.*", command("group three region left xxx"););
TEST_FAILURE(".*ERROR: Group region ID does not exist.*", command("group four region dummy"););
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("group one clear");
command("group two clear");
command("group three clear");
command("group four clear");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
ASSERT_EQ(group->count(group->find("one")), 0);
ASSERT_EQ(group->count(group->find("two")), 0);
ASSERT_EQ(group->count(group->find("three")), 0);
ASSERT_EQ(group->count(group->find("four")), 0);
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("delete_atoms region box");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
ASSERT_EQ(group->count(group->find("all")), 0);
}
@ -214,7 +179,7 @@ TEST_F(GroupTest, SelectRestart)
for (int i = 0; i < lmp->atom->natoms; ++i)
flags[i] = i & 1;
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("group one region left");
command("group two region right");
group->create("half", flags);
@ -224,7 +189,7 @@ TEST_F(GroupTest, SelectRestart)
command("group five subtract all half four");
command("group top region top");
command("group six intersect half top");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
ASSERT_EQ(group->count(group->find("one")), 16);
ASSERT_EQ(group->count(group->find("two")), 16);
ASSERT_EQ(group->count(group->find("three")), 0);
@ -235,12 +200,12 @@ TEST_F(GroupTest, SelectRestart)
ASSERT_EQ(group->count(group->find("half"), domain->find_region("top")), 8);
ASSERT_DOUBLE_EQ(group->mass(group->find("half"), domain->find_region("top")), 8.0);
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("write_restart group.restart");
command("clear");
command("read_restart group.restart");
unlink("group.restart");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
group = lmp->group;
ASSERT_EQ(group->count(group->find("one")), 16);
ASSERT_EQ(group->count(group->find("two")), 16);
@ -250,11 +215,11 @@ TEST_F(GroupTest, SelectRestart)
ASSERT_EQ(group->count(group->find("five")), 16);
ASSERT_DOUBLE_EQ(group->mass(group->find("six")), 8.0);
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("group four clear");
command("group five clear");
command("group six clear");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Group ID does not exist.*", command("group four union one two xxx"););
TEST_FAILURE(".*ERROR: Group ID does not exist.*",
@ -267,14 +232,14 @@ TEST_F(GroupTest, Molecular)
{
molecular_system();
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("group one region left");
command("group two region right");
command("group half id 1:1000:2");
command("group top region top");
command("group three intersect half top");
command("group three include molecule");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
ASSERT_EQ(group->count(group->find("one")), 16);
ASSERT_EQ(group->count(group->find("two")), 16);
ASSERT_EQ(group->count(group->find("three")), 15);
@ -290,36 +255,36 @@ TEST_F(GroupTest, Dynamic)
{
atomic_system();
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("variable step atom id<=step");
command("group half id 1:1000:2");
command("group grow dynamic half var step every 1");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
ASSERT_EQ(group->count(group->find("grow")), 0);
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("run 10 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
ASSERT_EQ(group->count(group->find("grow")), 5);
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("group grow dynamic half var step every 1");
command("run 10 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
ASSERT_EQ(group->count(group->find("grow")), 10);
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("group grow static");
command("run 10 post no");
command("group part variable step");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
ASSERT_EQ(group->count(group->find("grow")), 10);
ASSERT_EQ(group->count(group->find("part")), 30);
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("group grow dynamic half var step every 1");
command("run 10 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
ASSERT_EQ(group->count(group->find("grow")), 20);
TEST_FAILURE(".*ERROR: Cannot subtract groups using a dynamic group.*",
command("group chunk subtract half grow"););
@ -328,10 +293,10 @@ TEST_F(GroupTest, Dynamic)
TEST_FAILURE(".*ERROR: Cannot intersect groups using a dynamic group.*",
command("group chunk intersect half grow"););
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("group grow delete");
command("variable ramp equal step");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
ASSERT_EQ(group->ngroup, 4);
TEST_FAILURE(".*ERROR: Group dynamic cannot reference itself.*",
@ -351,7 +316,7 @@ int main(int argc, char **argv)
MPI_Init(&argc, &argv);
::testing::InitGoogleMock(&argc, argv);
if (have_openmpi && !LAMMPS_NS::Info::has_exceptions())
if (Info::get_mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
std::cout << "Warning: using OpenMPI without exceptions. "
"Death tests will be skipped\n";

791
unittest/commands/test_kim_commands.cpp
View File

File diff suppressed because it is too large Load Diff

435
unittest/commands/test_lattice_region.cpp
View File

@ -22,6 +22,7 @@
#include "utils.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/core.h"
#include <cstdio>
#include <cstring>
@ -32,12 +33,6 @@
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
#if defined(OMPI_MAJOR_VERSION)
const bool have_openmpi = true;
#else
const bool have_openmpi = false;
#endif
using LAMMPS_NS::utils::split_words;
namespace LAMMPS_NS {
@ -45,49 +40,22 @@ using ::testing::ExitedWithCode;
using ::testing::MatchesRegex;
using ::testing::StrEq;
#define TEST_FAILURE(errmsg, ...) \
if (Info::has_exceptions()) { \
::testing::internal::CaptureStdout(); \
ASSERT_ANY_THROW({__VA_ARGS__}); \
auto mesg = ::testing::internal::GetCapturedStdout(); \
ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
} else { \
if (!have_openmpi) { \
::testing::internal::CaptureStdout(); \
ASSERT_DEATH({__VA_ARGS__}, ""); \
auto mesg = ::testing::internal::GetCapturedStdout(); \
ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
} \
}
class LatticeRegionTest : public ::testing::Test {
class LatticeRegionTest : public LAMMPSTest {
protected:
LAMMPS *lmp;
void SetUp() override
{
const char *args[] = {"LatticeRegionTest", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
if (!verbose) ::testing::internal::CaptureStdout();
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
lmp->input->one("units metal");
if (!verbose) ::testing::internal::GetCapturedStdout();
}
void TearDown() override
{
if (!verbose) ::testing::internal::CaptureStdout();
delete lmp;
if (!verbose) ::testing::internal::GetCapturedStdout();
testbinary = "LatticeRegionTest";
LAMMPSTest::SetUp();
command("units metal");
}
};
TEST_F(LatticeRegionTest, lattice_none)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice none 2.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("lattice none 2.0");
END_HIDE_OUTPUT();
auto lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::NONE);
ASSERT_EQ(lattice->xlattice, 2.0);
@ -96,15 +64,15 @@ TEST_F(LatticeRegionTest, lattice_none)
ASSERT_EQ(lattice->nbasis, 0);
ASSERT_EQ(lattice->basis, nullptr);
TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice"););
TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice xxx"););
TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice none 1.0 origin"););
TEST_FAILURE(".*ERROR: Expected floating point.*", lmp->input->one("lattice none xxx"););
TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice"););
TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice xxx"););
TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice none 1.0 origin"););
TEST_FAILURE(".*ERROR: Expected floating point.*", command("lattice none xxx"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units lj");
lmp->input->one("lattice none 1.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("units lj");
command("lattice none 1.0");
END_HIDE_OUTPUT();
lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->xlattice, 1.0);
ASSERT_EQ(lattice->ylattice, 1.0);
@ -113,10 +81,9 @@ TEST_F(LatticeRegionTest, lattice_none)
TEST_F(LatticeRegionTest, lattice_sc)
{
::testing::internal::CaptureStdout();
lmp->input->one("lattice sc 1.0 spacing 1.5 2.0 3.0");
auto output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
BEGIN_CAPTURE_OUTPUT();
command("lattice sc 1.0 spacing 1.5 2.0 3.0");
auto output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, MatchesRegex(".*Lattice spacing in x,y,z = 1.50* 2.0* 3.0*.*"));
auto lattice = lmp->domain->lattice;
@ -124,10 +91,9 @@ TEST_F(LatticeRegionTest, lattice_sc)
ASSERT_EQ(lattice->ylattice, 2.0);
ASSERT_EQ(lattice->zlattice, 3.0);
::testing::internal::CaptureStdout();
lmp->input->one("lattice sc 2.0");
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
BEGIN_CAPTURE_OUTPUT();
command("lattice sc 2.0");
output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, MatchesRegex(".*Lattice spacing in x,y,z = 2.0* 2.0* 2.0*.*"));
lattice = lmp->domain->lattice;
@ -151,43 +117,42 @@ TEST_F(LatticeRegionTest, lattice_sc)
ASSERT_EQ(lattice->basis[0][2], 0.0);
TEST_FAILURE(".*ERROR: Illegal lattice command.*",
lmp->input->one("lattice sc 1.0 origin 1.0 1.0 1.0"););
command("lattice sc 1.0 origin 1.0 1.0 1.0"););
TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice sc 1.0 origin 1.0"););
TEST_FAILURE(".*ERROR: Illegal lattice command.*",
lmp->input->one("lattice sc 1.0 origin 1.0"););
TEST_FAILURE(".*ERROR: Illegal lattice command.*",
lmp->input->one("lattice sc 1.0 origin 0.0 0.0 0.0 xxx"););
command("lattice sc 1.0 origin 0.0 0.0 0.0 xxx"););
TEST_FAILURE(".*ERROR: Expected floating point.*",
lmp->input->one("lattice sc 1.0 origin xxx 1.0 1.0"););
command("lattice sc 1.0 origin xxx 1.0 1.0"););
TEST_FAILURE(".*ERROR: Lattice orient vectors are not orthogonal.*",
lmp->input->one("lattice sc 1.0 orient x 2 2 0"););
command("lattice sc 1.0 orient x 2 2 0"););
TEST_FAILURE(".*ERROR: Lattice orient vectors are not right-handed.*",
lmp->input->one("lattice sc 1.0 orient y 0 -1 0"););
command("lattice sc 1.0 orient y 0 -1 0"););
TEST_FAILURE(".*ERROR: Lattice spacings are invalid.*",
lmp->input->one("lattice sc 1.0 spacing 0.0 1.0 1.0"););
command("lattice sc 1.0 spacing 0.0 1.0 1.0"););
TEST_FAILURE(".*ERROR: Lattice spacings are invalid.*",
lmp->input->one("lattice sc 1.0 spacing 1.0 -0.1 1.0"););
command("lattice sc 1.0 spacing 1.0 -0.1 1.0"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units lj");
lmp->input->one("lattice sc 2.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("units lj");
command("lattice sc 2.0");
END_HIDE_OUTPUT();
lattice = lmp->domain->lattice;
ASSERT_DOUBLE_EQ(lattice->xlattice, pow(0.5, 1.0 / 3.0));
ASSERT_DOUBLE_EQ(lattice->ylattice, pow(0.5, 1.0 / 3.0));
ASSERT_DOUBLE_EQ(lattice->zlattice, pow(0.5, 1.0 / 3.0));
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 2");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("dimension 2");
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
lmp->input->one("lattice sc 1.0"););
command("lattice sc 1.0"););
}
TEST_F(LatticeRegionTest, lattice_bcc)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice bcc 4.2 orient x 1 1 0 orient y -1 1 0");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("lattice bcc 4.2 orient x 1 1 0 orient y -1 1 0");
END_HIDE_OUTPUT();
auto lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::BCC);
ASSERT_DOUBLE_EQ(lattice->xlattice, sqrt(2.0) * 4.2);
@ -201,18 +166,18 @@ TEST_F(LatticeRegionTest, lattice_bcc)
ASSERT_EQ(lattice->basis[1][1], 0.5);
ASSERT_EQ(lattice->basis[1][2], 0.5);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 2");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("dimension 2");
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
lmp->input->one("lattice bcc 1.0"););
command("lattice bcc 1.0"););
}
TEST_F(LatticeRegionTest, lattice_fcc)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice fcc 3.5 origin 0.5 0.5 0.5");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("lattice fcc 3.5 origin 0.5 0.5 0.5");
END_HIDE_OUTPUT();
auto lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::FCC);
ASSERT_DOUBLE_EQ(lattice->xlattice, 3.5);
@ -233,24 +198,23 @@ TEST_F(LatticeRegionTest, lattice_fcc)
ASSERT_EQ(lattice->basis[3][2], 0.5);
TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
lmp->input->one("lattice fcc 1.0 basis 0.0 0.0 0.0"););
command("lattice fcc 1.0 basis 0.0 0.0 0.0"););
TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
lmp->input->one("lattice fcc 1.0 a1 0.0 1.0 0.0"););
TEST_FAILURE(".*ERROR: Illegal lattice command.*",
lmp->input->one("lattice fcc 1.0 orient w 1 0 0"););
command("lattice fcc 1.0 a1 0.0 1.0 0.0"););
TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice fcc 1.0 orient w 1 0 0"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 2");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("dimension 2");
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
lmp->input->one("lattice fcc 1.0"););
command("lattice fcc 1.0"););
}
TEST_F(LatticeRegionTest, lattice_hcp)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice hcp 3.0 orient z 0 0 1");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("lattice hcp 3.0 orient z 0 0 1");
END_HIDE_OUTPUT();
auto lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::HCP);
ASSERT_DOUBLE_EQ(lattice->xlattice, 3.0);
@ -280,21 +244,21 @@ TEST_F(LatticeRegionTest, lattice_hcp)
ASSERT_DOUBLE_EQ(lattice->a3[2], sqrt(8.0 / 3.0));
TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
lmp->input->one("lattice hcp 1.0 a2 0.0 1.0 0.0"););
command("lattice hcp 1.0 a2 0.0 1.0 0.0"););
TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
lmp->input->one("lattice hcp 1.0 a3 0.0 1.0 0.0"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 2");
if (!verbose) ::testing::internal::GetCapturedStdout();
command("lattice hcp 1.0 a3 0.0 1.0 0.0"););
BEGIN_HIDE_OUTPUT();
command("dimension 2");
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
lmp->input->one("lattice hcp 1.0"););
command("lattice hcp 1.0"););
}
TEST_F(LatticeRegionTest, lattice_diamond)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice diamond 4.1 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("lattice diamond 4.1 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1");
END_HIDE_OUTPUT();
auto lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::DIAMOND);
ASSERT_DOUBLE_EQ(lattice->xlattice, 6.6952719636073539);
@ -335,19 +299,19 @@ TEST_F(LatticeRegionTest, lattice_diamond)
ASSERT_EQ(lattice->a3[1], 0.0);
ASSERT_EQ(lattice->a3[2], 1.0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 2");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("dimension 2");
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
lmp->input->one("lattice diamond 1.0"););
command("lattice diamond 1.0"););
}
TEST_F(LatticeRegionTest, lattice_sq)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 2");
lmp->input->one("lattice sq 3.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("dimension 2");
command("lattice sq 3.0");
END_HIDE_OUTPUT();
auto lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::SQ);
ASSERT_DOUBLE_EQ(lattice->xlattice, 3.0);
@ -358,23 +322,22 @@ TEST_F(LatticeRegionTest, lattice_sq)
ASSERT_EQ(lattice->basis[0][1], 0.0);
ASSERT_EQ(lattice->basis[0][2], 0.0);
TEST_FAILURE(
".*ERROR: Lattice settings are not compatible with 2d simulation.*",
lmp->input->one("lattice sq 1.0 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1"););
TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
command("lattice sq 1.0 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 3");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("dimension 3");
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
lmp->input->one("lattice sq 1.0"););
command("lattice sq 1.0"););
}
TEST_F(LatticeRegionTest, lattice_sq2)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 2");
lmp->input->one("lattice sq2 2.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("dimension 2");
command("lattice sq2 2.0");
END_HIDE_OUTPUT();
auto lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::SQ2);
ASSERT_DOUBLE_EQ(lattice->xlattice, 2.0);
@ -388,19 +351,19 @@ TEST_F(LatticeRegionTest, lattice_sq2)
ASSERT_EQ(lattice->basis[1][1], 0.5);
ASSERT_EQ(lattice->basis[1][2], 0.0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 3");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("dimension 3");
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
lmp->input->one("lattice sq2 1.0"););
command("lattice sq2 1.0"););
}
TEST_F(LatticeRegionTest, lattice_hex)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 2");
lmp->input->one("lattice hex 2.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("dimension 2");
command("lattice hex 2.0");
END_HIDE_OUTPUT();
auto lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::HEX);
ASSERT_DOUBLE_EQ(lattice->xlattice, 2.0);
@ -423,34 +386,34 @@ TEST_F(LatticeRegionTest, lattice_hex)
ASSERT_EQ(lattice->a3[1], 0.0);
ASSERT_EQ(lattice->a3[2], 1.0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 3");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("dimension 3");
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
lmp->input->one("lattice hex 1.0"););
command("lattice hex 1.0"););
}
TEST_F(LatticeRegionTest, lattice_custom)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("variable a equal 4.34");
lmp->input->one("variable b equal $a*sqrt(3.0)");
lmp->input->one("variable c equal $a*sqrt(8.0/3.0)");
lmp->input->one("variable t equal 1.0/3.0");
lmp->input->one("variable f equal 5.0/6.0");
lmp->input->one("lattice custom 1.0 "
"a1 $a 0.0 0.0 "
"a2 0.0 $b 0.0 "
"a3 0.0 0.0 $c "
"basis 0.0 0.0 0.0 "
"basis 0.5 0.5 0.0 "
"basis $t 0.0 0.5 "
"basis $f 0.5 0.5 "
"basis 0.0 0.0 0.625 "
"basis 0.5 0.5 0.625 "
"basis $t 0.0 0.125 "
"basis $f 0.5 0.125 ");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("variable a equal 4.34");
command("variable b equal $a*sqrt(3.0)");
command("variable c equal $a*sqrt(8.0/3.0)");
command("variable t equal 1.0/3.0");
command("variable f equal 5.0/6.0");
command("lattice custom 1.0 "
"a1 $a 0.0 0.0 "
"a2 0.0 $b 0.0 "
"a3 0.0 0.0 $c "
"basis 0.0 0.0 0.0 "
"basis 0.5 0.5 0.0 "
"basis $t 0.0 0.5 "
"basis $f 0.5 0.5 "
"basis 0.0 0.0 0.625 "
"basis 0.5 0.5 0.625 "
"basis $t 0.0 0.125 "
"basis $f 0.5 0.125 ");
END_HIDE_OUTPUT();
auto lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::CUSTOM);
ASSERT_DOUBLE_EQ(lattice->xlattice, 4.34);
@ -492,48 +455,48 @@ TEST_F(LatticeRegionTest, lattice_custom)
ASSERT_DOUBLE_EQ(lattice->a3[2], 4.34 * sqrt(8.0 / 3.0));
TEST_FAILURE(".*ERROR: Illegal lattice command.*",
lmp->input->one("lattice custom 1.0 basis -0.1 0 0"););
command("lattice custom 1.0 basis -0.1 0 0"););
TEST_FAILURE(".*ERROR: Illegal lattice command.*",
lmp->input->one("lattice custom 1.0 basis 0.0 1.0 0"););
command("lattice custom 1.0 basis 0.0 1.0 0"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 2");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: No basis atoms in lattice.*", lmp->input->one("lattice custom 1.0"););
BEGIN_HIDE_OUTPUT();
command("dimension 2");
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: No basis atoms in lattice.*", command("lattice custom 1.0"););
TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
lmp->input->one("lattice custom 1.0 origin 0.5 0.5 0.5 basis 0.0 0.0 0.0"););
command("lattice custom 1.0 origin 0.5 0.5 0.5 basis 0.0 0.0 0.0"););
TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
lmp->input->one("lattice custom 1.0 a1 1.0 1.0 1.0 basis 0.0 0.0 0.0"););
command("lattice custom 1.0 a1 1.0 1.0 1.0 basis 0.0 0.0 0.0"););
TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
lmp->input->one("lattice custom 1.0 a2 1.0 1.0 1.0 basis 0.0 0.0 0.0"););
command("lattice custom 1.0 a2 1.0 1.0 1.0 basis 0.0 0.0 0.0"););
TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
lmp->input->one("lattice custom 1.0 a3 1.0 1.0 1.0 basis 0.0 0.0 0.0"););
command("lattice custom 1.0 a3 1.0 1.0 1.0 basis 0.0 0.0 0.0"););
}
TEST_F(LatticeRegionTest, region_fail)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice none 2.0");
lmp->input->one("region box block 0 1 0 1 0 1");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("lattice none 2.0");
command("region box block 0 1 0 1 0 1");
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Create_atoms command before simulation box is defined.*",
lmp->input->one("create_atoms 1 box"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("create_box 1 box");
if (!verbose) ::testing::internal::GetCapturedStdout();
command("create_atoms 1 box"););
BEGIN_HIDE_OUTPUT();
command("create_box 1 box");
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Cannot create atoms with undefined lattice.*",
lmp->input->one("create_atoms 1 box"););
command("create_atoms 1 box"););
}
TEST_F(LatticeRegionTest, region_block_lattice)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice sc 1.5");
lmp->input->one("region box block 0 2 0 2 0 2 units lattice");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 box");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("lattice sc 1.5");
command("region box block 0 2 0 2 0 2 units lattice");
command("create_box 1 box");
command("create_atoms 1 box");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
@ -554,12 +517,12 @@ TEST_F(LatticeRegionTest, region_block_lattice)
TEST_F(LatticeRegionTest, region_block_box)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice sc 1.5 origin 0.75 0.75 0.75");
lmp->input->one("region box block 0 2 0 2 0 2 units box");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 box");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("lattice sc 1.5 origin 0.75 0.75 0.75");
command("region box block 0 2 0 2 0 2 units box");
command("create_box 1 box");
command("create_atoms 1 box");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
@ -571,93 +534,93 @@ TEST_F(LatticeRegionTest, region_block_box)
TEST_F(LatticeRegionTest, region_cone)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
lmp->input->one("region box cone x 1.0 1.0 0.5 2.1 0.0 2.0");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 region box");
lmp->input->one("write_dump all atom init.lammpstrj");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("lattice fcc 2.5 origin 0.5 0.5 0.5");
command("region box cone x 1.0 1.0 0.5 2.1 0.0 2.0");
command("create_box 1 box");
command("create_atoms 1 region box");
command("write_dump all atom init.lammpstrj");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->domain->triclinic, 0);
ASSERT_EQ(lmp->atom->natoms, 42);
}
TEST_F(LatticeRegionTest, region_cylinder)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
lmp->input->one("region box cylinder z 1.0 1.0 2.1 0.0 2.0 ");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 region box");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("lattice fcc 2.5 origin 0.5 0.5 0.5");
command("region box cylinder z 1.0 1.0 2.1 0.0 2.0 ");
command("create_box 1 box");
command("create_atoms 1 region box");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->domain->triclinic, 0);
ASSERT_EQ(lmp->atom->natoms, 114);
}
TEST_F(LatticeRegionTest, region_prism)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice bcc 2.5 origin 0.75 0.75 0.75");
lmp->input->one("region box prism 0 2 0 2 0 2 0.5 0.0 0.0");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 box");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("lattice bcc 2.5 origin 0.75 0.75 0.75");
command("region box prism 0 2 0 2 0 2 0.5 0.0 0.0");
command("create_box 1 box");
command("create_atoms 1 box");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->domain->triclinic, 1);
ASSERT_EQ(lmp->atom->natoms, 16);
}
TEST_F(LatticeRegionTest, region_sphere)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
lmp->input->one("region box sphere 1.0 1.0 1.0 1.1");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 region box");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("lattice fcc 2.5 origin 0.5 0.5 0.5");
command("region box sphere 1.0 1.0 1.0 1.1");
command("create_box 1 box");
command("create_atoms 1 region box");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->domain->triclinic, 0);
ASSERT_EQ(lmp->atom->natoms, 14);
}
TEST_F(LatticeRegionTest, region_union)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
lmp->input->one("region part1 sphere 2.0 1.0 1.0 1.1");
lmp->input->one("region part2 block 0.0 2.0 0.0 2.0 0.0 2.0");
lmp->input->one("region box union 2 part1 part2");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 region box");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("lattice fcc 2.5 origin 0.5 0.5 0.5");
command("region part1 sphere 2.0 1.0 1.0 1.1");
command("region part2 block 0.0 2.0 0.0 2.0 0.0 2.0");
command("region box union 2 part1 part2");
command("create_box 1 box");
command("create_atoms 1 region box");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->domain->triclinic, 0);
ASSERT_EQ(lmp->atom->natoms, 67);
}
TEST_F(LatticeRegionTest, region_intersect)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
lmp->input->one("region part1 sphere 2.0 1.0 1.0 1.8");
lmp->input->one("region part2 block 0.0 2.0 0.0 2.0 0.0 2.0");
lmp->input->one("region box intersect 2 part1 part2");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 region box");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("lattice fcc 2.5 origin 0.5 0.5 0.5");
command("region part1 sphere 2.0 1.0 1.0 1.8");
command("region part2 block 0.0 2.0 0.0 2.0 0.0 2.0");
command("region box intersect 2 part1 part2");
command("create_box 1 box");
command("create_atoms 1 region box");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->domain->triclinic, 0);
ASSERT_EQ(lmp->atom->natoms, 21);
}
TEST_F(LatticeRegionTest, region_plane)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
lmp->input->one("region box block 0.0 2.0 0.0 2.0 0.0 2.0");
lmp->input->one("region part1 plane 0.5 1.0 0.0 0.75 0.0 0.0");
lmp->input->one("region part2 plane 1.5 1.0 0.0 0.75 0.0 0.0 side out");
lmp->input->one("region atoms intersect 2 part1 part2");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 region atoms");
lmp->input->one("write_dump all atom init.lammpstrj");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("lattice fcc 2.5 origin 0.5 0.5 0.5");
command("region box block 0.0 2.0 0.0 2.0 0.0 2.0");
command("region part1 plane 0.5 1.0 0.0 0.75 0.0 0.0");
command("region part2 plane 1.5 1.0 0.0 0.75 0.0 0.0 side out");
command("region atoms intersect 2 part1 part2");
command("create_box 1 box");
command("create_atoms 1 region atoms");
command("write_dump all atom init.lammpstrj");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->domain->triclinic, 0);
ASSERT_EQ(lmp->atom->natoms, 16);
}
@ -669,7 +632,7 @@ int main(int argc, char **argv)
MPI_Init(&argc, &argv);
::testing::InitGoogleMock(&argc, argv);
if (have_openmpi && !LAMMPS_NS::Info::has_exceptions())
if (Info::get_mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
std::cout << "Warning: using OpenMPI without exceptions. "
"Death tests will be skipped\n";

271
unittest/commands/test_reset_ids.cpp
View File

@ -21,6 +21,7 @@
#include "utils.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/core.h"
#include <cstdio>
#include <mpi.h>
@ -28,12 +29,6 @@
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
#if defined(OMPI_MAJOR_VERSION)
const bool have_openmpi = true;
#else
const bool have_openmpi = false;
#endif
using LAMMPS_NS::utils::split_words;
namespace LAMMPS_NS {
@ -41,49 +36,22 @@ using ::testing::MatchesRegex;
#define GETIDX(i) lmp->atom->map(i)
#define TEST_FAILURE(errmsg, ...) \
if (Info::has_exceptions()) { \
::testing::internal::CaptureStdout(); \
ASSERT_ANY_THROW({__VA_ARGS__}); \
auto mesg = ::testing::internal::GetCapturedStdout(); \
ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
} else { \
if (!have_openmpi) { \
::testing::internal::CaptureStdout(); \
ASSERT_DEATH({__VA_ARGS__}, ""); \
auto mesg = ::testing::internal::GetCapturedStdout(); \
ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
} \
}
#define STRINGIFY(val) XSTR(val)
#define XSTR(val) #val
class ResetIDsTest : public ::testing::Test {
class ResetIDsTest : public LAMMPSTest {
protected:
LAMMPS *lmp;
void SetUp() override
{
const char *args[] = {"ResetIDsTest", "-log", "none", "-nocite", "-echo", "screen"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
if (!verbose) ::testing::internal::CaptureStdout();
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
Info *info = new Info(lmp);
testbinary = "ResetIDsTest";
LAMMPSTest::SetUp();
if (info->has_style("atom", "full")) {
lmp->input->one("variable input_dir index " STRINGIFY(TEST_INPUT_FOLDER));
lmp->input->one("include ${input_dir}/in.fourmol");
BEGIN_HIDE_OUTPUT();
command("variable input_dir index " STRINGIFY(TEST_INPUT_FOLDER));
command("include ${input_dir}/in.fourmol");
END_HIDE_OUTPUT();
}
delete info;
if (!verbose) ::testing::internal::GetCapturedStdout();
}
void TearDown() override
{
if (!verbose) ::testing::internal::CaptureStdout();
delete lmp;
if (!verbose) ::testing::internal::GetCapturedStdout();
}
};
@ -124,9 +92,9 @@ TEST_F(ResetIDsTest, MolIDAll)
// the original data file has two different molecule IDs
// for two residues of the same molecule/fragment.
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_mol_ids all");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("reset_mol_ids all");
END_HIDE_OUTPUT();
ASSERT_EQ(molid[GETIDX(1)], 1);
ASSERT_EQ(molid[GETIDX(2)], 1);
@ -166,12 +134,12 @@ TEST_F(ResetIDsTest, DeletePlusAtomID)
auto molid = lmp->atom->molecule;
// delete two water molecules
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("group allwater molecule 3:6");
lmp->input->one("group twowater molecule 4:6:2");
lmp->input->one("delete_atoms group twowater compress no bond yes");
lmp->input->one("reset_mol_ids all");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("group allwater molecule 3:6");
command("group twowater molecule 4:6:2");
command("delete_atoms group twowater compress no bond yes");
command("reset_mol_ids all");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->atom->natoms, 23);
ASSERT_EQ(lmp->atom->map_tag_max, 26);
@ -228,9 +196,9 @@ TEST_F(ResetIDsTest, DeletePlusAtomID)
ASSERT_GE(GETIDX(25), 0);
ASSERT_GE(GETIDX(26), 0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_atom_ids");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("reset_atom_ids");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->atom->map_tag_max, 23);
for (int i = 1; i <= 23; ++i)
@ -244,11 +212,11 @@ TEST_F(ResetIDsTest, PartialOffset)
auto molid = lmp->atom->molecule;
// delete two water molecules
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("group allwater molecule 3:6");
lmp->input->one("group nowater subtract all allwater");
lmp->input->one("reset_mol_ids allwater offset 4");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("group allwater molecule 3:6");
command("group nowater subtract all allwater");
command("reset_mol_ids allwater offset 4");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->atom->natoms, 29);
ASSERT_EQ(lmp->atom->map_tag_max, 29);
@ -282,9 +250,9 @@ TEST_F(ResetIDsTest, PartialOffset)
ASSERT_EQ(molid[GETIDX(28)], 8);
ASSERT_EQ(molid[GETIDX(29)], 8);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_mol_ids nowater offset 0");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("reset_mol_ids nowater offset 0");
END_HIDE_OUTPUT();
ASSERT_EQ(molid[GETIDX(1)], 1);
ASSERT_EQ(molid[GETIDX(2)], 1);
@ -324,13 +292,13 @@ TEST_F(ResetIDsTest, DeleteAdd)
auto molid = lmp->atom->molecule;
// delete two water molecules
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("group allwater molecule 3:6");
lmp->input->one("group twowater molecule 4:6:2");
lmp->input->one("group nowater subtract all allwater");
lmp->input->one("delete_atoms group twowater compress no bond yes mol yes");
lmp->input->one("reset_mol_ids allwater");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("group allwater molecule 3:6");
command("group twowater molecule 4:6:2");
command("group nowater subtract all allwater");
command("delete_atoms group twowater compress no bond yes mol yes");
command("reset_mol_ids allwater");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->atom->natoms, 23);
ASSERT_EQ(lmp->atom->map_tag_max, 26);
@ -387,17 +355,17 @@ TEST_F(ResetIDsTest, DeleteAdd)
ASSERT_GE(GETIDX(25), 0);
ASSERT_GE(GETIDX(26), 0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_atom_ids sort yes");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("reset_atom_ids sort yes");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->atom->map_tag_max, 23);
for (int i = 1; i <= 23; ++i)
ASSERT_GE(GETIDX(i), 0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_mol_ids nowater offset 1");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("reset_mol_ids nowater offset 1");
END_HIDE_OUTPUT();
ASSERT_EQ(molid[GETIDX(1)], 2);
ASSERT_EQ(molid[GETIDX(2)], 2);
@ -423,13 +391,13 @@ TEST_F(ResetIDsTest, DeleteAdd)
ASSERT_EQ(molid[GETIDX(22)], 4);
ASSERT_EQ(molid[GETIDX(23)], 4);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("create_atoms 1 single 0.0 0.0 0.0");
lmp->input->one("create_atoms 2 single 1.0 0.0 0.0");
lmp->input->one("create_atoms 3 single 2.0 0.0 0.0");
lmp->input->one("create_atoms 4 single 3.0 0.0 0.0");
lmp->input->one("reset_mol_ids all single yes");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("create_atoms 1 single 0.0 0.0 0.0");
command("create_atoms 2 single 1.0 0.0 0.0");
command("create_atoms 3 single 2.0 0.0 0.0");
command("create_atoms 4 single 3.0 0.0 0.0");
command("reset_mol_ids all single yes");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->atom->natoms, 27);
ASSERT_EQ(lmp->atom->map_tag_max, 27);
@ -441,9 +409,9 @@ TEST_F(ResetIDsTest, DeleteAdd)
ASSERT_EQ(molid[GETIDX(26)], 6);
ASSERT_EQ(molid[GETIDX(27)], 7);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_mol_ids all single no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("reset_mol_ids all single no");
END_HIDE_OUTPUT();
ASSERT_EQ(molid[GETIDX(21)], 3);
ASSERT_EQ(molid[GETIDX(22)], 3);
@ -453,9 +421,9 @@ TEST_F(ResetIDsTest, DeleteAdd)
ASSERT_EQ(molid[GETIDX(26)], 0);
ASSERT_EQ(molid[GETIDX(27)], 0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_mol_ids all compress no single yes");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("reset_mol_ids all compress no single yes");
END_HIDE_OUTPUT();
ASSERT_EQ(molid[GETIDX(21)], 21);
ASSERT_EQ(molid[GETIDX(22)], 21);
@ -471,21 +439,21 @@ TEST_F(ResetIDsTest, TopologyData)
if (lmp->atom->natoms == 0) GTEST_SKIP();
// delete two water molecules
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("group allwater molecule 3:6");
lmp->input->one("group twowater molecule 4:6:2");
lmp->input->one("group nowater subtract all allwater");
lmp->input->one("delete_atoms group twowater compress no bond yes mol yes");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("group allwater molecule 3:6");
command("group twowater molecule 4:6:2");
command("group nowater subtract all allwater");
command("delete_atoms group twowater compress no bond yes mol yes");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->atom->natoms, 23);
ASSERT_EQ(lmp->atom->map_tag_max, 26);
auto num_bond = lmp->atom->num_bond;
auto num_angle = lmp->atom->num_angle;
auto bond_atom = lmp->atom->bond_atom;
auto angle_atom1 = lmp->atom->angle_atom1;
auto angle_atom2 = lmp->atom->angle_atom2;
auto angle_atom3 = lmp->atom->angle_atom3;
auto num_bond = lmp->atom->num_bond;
auto num_angle = lmp->atom->num_angle;
auto bond_atom = lmp->atom->bond_atom;
auto angle_atom1 = lmp->atom->angle_atom1;
auto angle_atom2 = lmp->atom->angle_atom2;
auto angle_atom3 = lmp->atom->angle_atom3;
ASSERT_EQ(num_bond[GETIDX(1)], 2);
ASSERT_EQ(bond_atom[GETIDX(1)][0], 2);
ASSERT_EQ(bond_atom[GETIDX(1)][1], 3);
@ -560,16 +528,16 @@ TEST_F(ResetIDsTest, TopologyData)
ASSERT_EQ(angle_atom2[GETIDX(24)][0], 24);
ASSERT_EQ(angle_atom3[GETIDX(24)][0], 26);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_atom_ids sort yes");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("reset_atom_ids sort yes");
END_HIDE_OUTPUT();
num_bond = lmp->atom->num_bond;
num_angle = lmp->atom->num_angle;
bond_atom = lmp->atom->bond_atom;
angle_atom1 = lmp->atom->angle_atom1;
angle_atom2 = lmp->atom->angle_atom2;
angle_atom3 = lmp->atom->angle_atom3;
num_bond = lmp->atom->num_bond;
num_angle = lmp->atom->num_angle;
bond_atom = lmp->atom->bond_atom;
angle_atom1 = lmp->atom->angle_atom1;
angle_atom2 = lmp->atom->angle_atom2;
angle_atom3 = lmp->atom->angle_atom3;
ASSERT_EQ(num_bond[GETIDX(1)], 2);
ASSERT_EQ(bond_atom[GETIDX(1)][0], 3);
ASSERT_EQ(bond_atom[GETIDX(1)][1], 2);
@ -658,61 +626,60 @@ TEST_F(ResetIDsTest, DeathTests)
{
if (lmp->atom->natoms == 0) GTEST_SKIP();
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*", lmp->input->one("reset_mol_ids"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*", command("reset_mol_ids"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
lmp->input->one("reset_mol_ids all offset 1 1"););
command("reset_mol_ids all offset 1 1"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
lmp->input->one("reset_mol_ids all offset -2"););
command("reset_mol_ids all offset -2"););
TEST_FAILURE(".*ERROR on proc 0: Expected integer.*", command("reset_mol_ids all offset xxx"););
TEST_FAILURE(".*ERROR on proc 0: Expected integer.*",
lmp->input->one("reset_mol_ids all offset xxx"););
TEST_FAILURE(".*ERROR on proc 0: Expected integer.*",
lmp->input->one("reset_mol_ids all compress yes single no offset xxx"););
command("reset_mol_ids all compress yes single no offset xxx"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*", command("reset_mol_ids all offset"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
lmp->input->one("reset_mol_ids all offset"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
lmp->input->one("reset_mol_ids all compress"););
command("reset_mol_ids all compress"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
lmp->input->one("reset_mol_ids all compress xxx"););
command("reset_mol_ids all compress xxx"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*", command("reset_mol_ids all single"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
lmp->input->one("reset_mol_ids all single"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
lmp->input->one("reset_mol_ids all single xxx"););
command("reset_mol_ids all single xxx"););
}
TEST(ResetMolIds, CMDFail)
{
LAMMPS *lmp;
const char *args[] = {"ResetIDsTest", "-log", "none", "-nocite", "-echo", "screen"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
if (!verbose) ::testing::internal::CaptureStdout();
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Reset_mol_ids command before simulation box is.*",
lmp->input->one("reset_mol_ids all"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("atom_modify id no");
lmp->input->one("region box block 0 1 0 1 0 1");
lmp->input->one("create_box 1 box");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Cannot use reset_mol_ids unless.*",
lmp->input->one("reset_mol_ids all"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("region box block 0 1 0 1 0 1");
lmp->input->one("create_box 1 box");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Can only use reset_mol_ids.*", lmp->input->one("reset_mol_ids all"););
if (!verbose) ::testing::internal::CaptureStdout();
delete lmp;
if (!verbose) ::testing::internal::GetCapturedStdout();
class ResetMolIDsTest : public LAMMPSTest {
protected:
void SetUp() override
{
testbinary = "ResetIDsTest";
LAMMPSTest::SetUp();
}
};
TEST_F(ResetMolIDsTest, FailBeforeBox)
{
TEST_FAILURE(".*ERROR: Reset_mol_ids command before simulation box is.*",
command("reset_mol_ids all"););
}
TEST_F(ResetMolIDsTest, FailMissingId)
{
BEGIN_HIDE_OUTPUT();
command("atom_modify id no");
command("region box block 0 1 0 1 0 1");
command("create_box 1 box");
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Cannot use reset_mol_ids unless.*", command("reset_mol_ids all"););
}
TEST_F(ResetMolIDsTest, FailOnlyMolecular)
{
BEGIN_HIDE_OUTPUT();
command("clear");
command("region box block 0 1 0 1 0 1");
command("create_box 1 box");
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Can only use reset_mol_ids.*", command("reset_mol_ids all"););
}
} // namespace LAMMPS_NS
int main(int argc, char **argv)
@ -720,7 +687,7 @@ int main(int argc, char **argv)
MPI_Init(&argc, &argv);
::testing::InitGoogleMock(&argc, argv);
if (have_openmpi && !LAMMPS_NS::Info::has_exceptions())
if (Info::get_mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
std::cout << "Warning: using OpenMPI without exceptions. "
"Death tests will be skipped\n";

323
unittest/commands/test_simple_commands.cpp
View File

@ -24,6 +24,7 @@
#include "fmt/format.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/core.h"
#include <cstdio>
#include <cstring>
@ -34,11 +35,6 @@
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
#if defined(OMPI_MAJOR_VERSION)
const bool have_openmpi = true;
#else
const bool have_openmpi = false;
#endif
using LAMMPS_NS::utils::split_words;
@ -47,46 +43,12 @@ using ::testing::ExitedWithCode;
using ::testing::MatchesRegex;
using ::testing::StrEq;
#define TEST_FAILURE(errmsg, ...) \
if (Info::has_exceptions()) { \
::testing::internal::CaptureStdout(); \
ASSERT_ANY_THROW({__VA_ARGS__}); \
auto mesg = ::testing::internal::GetCapturedStdout(); \
ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
} else { \
if (!have_openmpi) { \
::testing::internal::CaptureStdout(); \
ASSERT_DEATH({__VA_ARGS__}, ""); \
auto mesg = ::testing::internal::GetCapturedStdout(); \
ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
} \
}
class SimpleCommandsTest : public ::testing::Test {
protected:
LAMMPS *lmp;
void SetUp() override
{
const char *args[] = {"SimpleCommandsTest", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
if (!verbose) ::testing::internal::CaptureStdout();
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
if (!verbose) ::testing::internal::GetCapturedStdout();
}
void TearDown() override
{
if (!verbose) ::testing::internal::CaptureStdout();
delete lmp;
if (!verbose) ::testing::internal::GetCapturedStdout();
}
class SimpleCommandsTest : public LAMMPSTest {
};
TEST_F(SimpleCommandsTest, UnknownCommand)
{
TEST_FAILURE(".*ERROR: Unknown command.*", lmp->input->one("XXX one two"););
TEST_FAILURE(".*ERROR: Unknown command.*", command("XXX one two"););
}
TEST_F(SimpleCommandsTest, Echo)
@ -94,47 +56,47 @@ TEST_F(SimpleCommandsTest, Echo)
ASSERT_EQ(lmp->input->echo_screen, 1);
ASSERT_EQ(lmp->input->echo_log, 0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("echo none");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("echo none");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->input->echo_screen, 0);
ASSERT_EQ(lmp->input->echo_log, 0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("echo both");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("echo both");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->input->echo_screen, 1);
ASSERT_EQ(lmp->input->echo_log, 1);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("echo screen");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("echo screen");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->input->echo_screen, 1);
ASSERT_EQ(lmp->input->echo_log, 0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("echo log");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("echo log");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->input->echo_screen, 0);
ASSERT_EQ(lmp->input->echo_log, 1);
TEST_FAILURE(".*ERROR: Illegal echo command.*", lmp->input->one("echo"););
TEST_FAILURE(".*ERROR: Illegal echo command.*", lmp->input->one("echo xxx"););
TEST_FAILURE(".*ERROR: Illegal echo command.*", command("echo"););
TEST_FAILURE(".*ERROR: Illegal echo command.*", command("echo xxx"););
}
TEST_F(SimpleCommandsTest, Log)
{
ASSERT_EQ(lmp->logfile, nullptr);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("log simple_command_test.log");
lmp->input->one("print 'test1'");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("log simple_command_test.log");
command("print 'test1'");
END_HIDE_OUTPUT();
ASSERT_NE(lmp->logfile, nullptr);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("log none");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("log none");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->logfile, nullptr);
std::string text;
@ -144,14 +106,14 @@ TEST_F(SimpleCommandsTest, Log)
in.close();
ASSERT_THAT(text, StrEq("test1"));
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("log simple_command_test.log append");
lmp->input->one("print 'test2'");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("log simple_command_test.log append");
command("print 'test2'");
END_HIDE_OUTPUT();
ASSERT_NE(lmp->logfile, nullptr);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("log none");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("log none");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->logfile, nullptr);
in.open("simple_command_test.log");
@ -162,7 +124,7 @@ TEST_F(SimpleCommandsTest, Log)
in.close();
remove("simple_command_test.log");
TEST_FAILURE(".*ERROR: Illegal log command.*", lmp->input->one("log"););
TEST_FAILURE(".*ERROR: Illegal log command.*", command("log"););
}
TEST_F(SimpleCommandsTest, Newton)
@ -170,82 +132,79 @@ TEST_F(SimpleCommandsTest, Newton)
// default setting is "on" for both
ASSERT_EQ(lmp->force->newton_pair, 1);
ASSERT_EQ(lmp->force->newton_bond, 1);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("newton off");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("newton off");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->force->newton_pair, 0);
ASSERT_EQ(lmp->force->newton_bond, 0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("newton on off");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("newton on off");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->force->newton_pair, 1);
ASSERT_EQ(lmp->force->newton_bond, 0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("newton off on");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("newton off on");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->force->newton_pair, 0);
ASSERT_EQ(lmp->force->newton_bond, 1);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("newton on");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("newton on");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->force->newton_pair, 1);
ASSERT_EQ(lmp->force->newton_bond, 1);
}
TEST_F(SimpleCommandsTest, Partition)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("echo none");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Illegal partition command .*",
lmp->input->one("partition xxx 1 echo none"););
BEGIN_HIDE_OUTPUT();
command("echo none");
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Illegal partition command .*", command("partition xxx 1 echo none"););
TEST_FAILURE(".*ERROR: Numeric index 2 is out of bounds.*",
lmp->input->one("partition yes 2 echo none"););
command("partition yes 2 echo none"););
::testing::internal::CaptureStdout();
lmp->input->one("partition yes 1 print 'test'");
auto text = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << text;
BEGIN_CAPTURE_OUTPUT();
command("partition yes 1 print 'test'");
auto text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, StrEq("test\n"));
::testing::internal::CaptureStdout();
lmp->input->one("partition no 1 print 'test'");
text = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << text;
BEGIN_CAPTURE_OUTPUT();
command("partition no 1 print 'test'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, StrEq(""));
}
TEST_F(SimpleCommandsTest, Quit)
{
::testing::internal::CaptureStdout();
lmp->input->one("echo none");
::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Expected integer .*", lmp->input->one("quit xxx"););
BEGIN_HIDE_OUTPUT();
command("echo none");
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Expected integer .*", command("quit xxx"););
// the following tests must be skipped with OpenMPI due to using threads
if (have_openmpi) GTEST_SKIP();
ASSERT_EXIT(lmp->input->one("quit"), ExitedWithCode(0), "");
ASSERT_EXIT(lmp->input->one("quit 9"), ExitedWithCode(9), "");
if (Info::get_mpi_vendor() == "Open MPI") GTEST_SKIP();
ASSERT_EXIT(command("quit"), ExitedWithCode(0), "");
ASSERT_EXIT(command("quit 9"), ExitedWithCode(9), "");
}
TEST_F(SimpleCommandsTest, ResetTimestep)
{
ASSERT_EQ(lmp->update->ntimestep, 0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_timestep 10");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("reset_timestep 10");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->update->ntimestep, 10);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_timestep 0");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("reset_timestep 0");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->update->ntimestep, 0);
TEST_FAILURE(".*ERROR: Timestep must be >= 0.*", lmp->input->one("reset_timestep -10"););
TEST_FAILURE(".*ERROR: Illegal reset_timestep .*", lmp->input->one("reset_timestep"););
TEST_FAILURE(".*ERROR: Illegal reset_timestep .*", lmp->input->one("reset_timestep 10 10"););
TEST_FAILURE(".*ERROR: Expected integer .*", lmp->input->one("reset_timestep xxx"););
TEST_FAILURE(".*ERROR: Timestep must be >= 0.*", command("reset_timestep -10"););
TEST_FAILURE(".*ERROR: Illegal reset_timestep .*", command("reset_timestep"););
TEST_FAILURE(".*ERROR: Illegal reset_timestep .*", command("reset_timestep 10 10"););
TEST_FAILURE(".*ERROR: Expected integer .*", command("reset_timestep xxx"););
}
TEST_F(SimpleCommandsTest, Suffix)
@ -254,93 +213,92 @@ TEST_F(SimpleCommandsTest, Suffix)
ASSERT_EQ(lmp->suffix, nullptr);
ASSERT_EQ(lmp->suffix2, nullptr);
TEST_FAILURE(".*ERROR: May only enable suffixes after defining one.*",
lmp->input->one("suffix on"););
TEST_FAILURE(".*ERROR: May only enable suffixes after defining one.*", command("suffix on"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("suffix one");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("suffix one");
END_HIDE_OUTPUT();
ASSERT_THAT(lmp->suffix, StrEq("one"));
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("suffix hybrid two three");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("suffix hybrid two three");
END_HIDE_OUTPUT();
ASSERT_THAT(lmp->suffix, StrEq("two"));
ASSERT_THAT(lmp->suffix2, StrEq("three"));
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("suffix four");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("suffix four");
END_HIDE_OUTPUT();
ASSERT_THAT(lmp->suffix, StrEq("four"));
ASSERT_EQ(lmp->suffix2, nullptr);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("suffix off");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("suffix off");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->suffix_enable, 0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("suffix on");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("suffix on");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->suffix_enable, 1);
TEST_FAILURE(".*ERROR: Illegal suffix command.*", lmp->input->one("suffix"););
TEST_FAILURE(".*ERROR: Illegal suffix command.*", lmp->input->one("suffix hybrid"););
TEST_FAILURE(".*ERROR: Illegal suffix command.*", lmp->input->one("suffix hybrid one"););
TEST_FAILURE(".*ERROR: Illegal suffix command.*", command("suffix"););
TEST_FAILURE(".*ERROR: Illegal suffix command.*", command("suffix hybrid"););
TEST_FAILURE(".*ERROR: Illegal suffix command.*", command("suffix hybrid one"););
}
TEST_F(SimpleCommandsTest, Thermo)
{
ASSERT_EQ(lmp->output->thermo_every, 0);
ASSERT_EQ(lmp->output->var_thermo, nullptr);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("thermo 2");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("thermo 2");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->output->thermo_every, 2);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("variable step equal logfreq(10,3,10)");
lmp->input->one("thermo v_step");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("variable step equal logfreq(10,3,10)");
command("thermo v_step");
END_HIDE_OUTPUT();
ASSERT_THAT(lmp->output->var_thermo, StrEq("step"));
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("thermo 10");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("thermo 10");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->output->thermo_every, 10);
ASSERT_EQ(lmp->output->var_thermo, nullptr);
TEST_FAILURE(".*ERROR: Illegal thermo command.*", lmp->input->one("thermo"););
TEST_FAILURE(".*ERROR: Illegal thermo command.*", lmp->input->one("thermo -1"););
TEST_FAILURE(".*ERROR: Expected integer.*", lmp->input->one("thermo xxx"););
TEST_FAILURE(".*ERROR: Illegal thermo command.*", command("thermo"););
TEST_FAILURE(".*ERROR: Illegal thermo command.*", command("thermo -1"););
TEST_FAILURE(".*ERROR: Expected integer.*", command("thermo xxx"););
}
TEST_F(SimpleCommandsTest, TimeStep)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("timestep 1");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("timestep 1");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->update->dt, 1.0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("timestep 0.1");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("timestep 0.1");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->update->dt, 0.1);
// zero timestep is legal and works (atoms don't move)
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("timestep 0.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("timestep 0.0");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->update->dt, 0.0);
// negative timestep also creates a viable MD.
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("timestep -0.1");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("timestep -0.1");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->update->dt, -0.1);
TEST_FAILURE(".*ERROR: Illegal timestep command.*", lmp->input->one("timestep"););
TEST_FAILURE(".*ERROR: Expected floating point.*", lmp->input->one("timestep xxx"););
TEST_FAILURE(".*ERROR: Illegal timestep command.*", command("timestep"););
TEST_FAILURE(".*ERROR: Expected floating point.*", command("timestep xxx"););
}
TEST_F(SimpleCommandsTest, Units)
@ -352,19 +310,19 @@ TEST_F(SimpleCommandsTest, Units)
ASSERT_THAT(lmp->update->unit_style, StrEq("lj"));
for (std::size_t i = 0; i < num; ++i) {
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one(fmt::format("units {}", names[i]));
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command(fmt::format("units {}", names[i]));
END_HIDE_OUTPUT();
ASSERT_THAT(lmp->update->unit_style, StrEq(names[i]));
ASSERT_EQ(lmp->update->dt, dt[i]);
}
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("clear");
END_HIDE_OUTPUT();
ASSERT_THAT(lmp->update->unit_style, StrEq("lj"));
TEST_FAILURE(".*ERROR: Illegal units command.*", lmp->input->one("units unknown"););
TEST_FAILURE(".*ERROR: Illegal units command.*", command("units unknown"););
}
#if defined(LMP_PLUGIN)
@ -442,18 +400,18 @@ TEST_F(SimpleCommandsTest, Plugin)
TEST_F(SimpleCommandsTest, Shell)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("shell putenv TEST_VARIABLE=simpletest");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("shell putenv TEST_VARIABLE=simpletest");
END_HIDE_OUTPUT();
char *test_var = getenv("TEST_VARIABLE");
ASSERT_NE(test_var, nullptr);
ASSERT_THAT(test_var, StrEq("simpletest"));
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("shell putenv TEST_VARIABLE=simpletest");
lmp->input->one("shell putenv TEST_VARIABLE2=simpletest2 OTHER_VARIABLE=2");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("shell putenv TEST_VARIABLE=simpletest");
command("shell putenv TEST_VARIABLE2=simpletest2 OTHER_VARIABLE=2");
END_HIDE_OUTPUT();
char *test_var2 = getenv("TEST_VARIABLE2");
char *other_var = getenv("OTHER_VARIABLE");
@ -471,32 +429,30 @@ TEST_F(SimpleCommandsTest, CiteMe)
lmp->citeme = new LAMMPS_NS::CiteMe(lmp, CiteMe::TERSE, CiteMe::TERSE, nullptr);
::testing::internal::CaptureStdout();
BEGIN_CAPTURE_OUTPUT();
lmp->citeme->add("test citation one:\n 1\n");
lmp->citeme->add("test citation two:\n 2\n");
lmp->citeme->add("test citation one:\n 1\n");
lmp->citeme->flush();
std::string text = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << text;
std::string text = END_CAPTURE_OUTPUT();
// find the two unique citations, but not the third
ASSERT_THAT(text, MatchesRegex(".*one.*two.*"));
ASSERT_THAT(text, Not(MatchesRegex(".*one.*two.*one.*")));
::testing::internal::CaptureStdout();
BEGIN_CAPTURE_OUTPUT();
lmp->citeme->add("test citation one:\n 0\n");
lmp->citeme->add("test citation two:\n 2\n");
lmp->citeme->add("test citation three:\n 3\n");
lmp->citeme->flush();
text = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << text;
text = END_CAPTURE_OUTPUT();
// find the forth (only differs in long citation) and sixth added citation
ASSERT_THAT(text, MatchesRegex(".*one.*three.*"));
ASSERT_THAT(text, Not(MatchesRegex(".*two.*")));
::testing::internal::CaptureStdout();
BEGIN_CAPTURE_OUTPUT();
lmp->citeme->add("test citation one:\n 1\n");
lmp->citeme->add("test citation two:\n 2\n");
lmp->citeme->add("test citation one:\n 0\n");
@ -504,8 +460,7 @@ TEST_F(SimpleCommandsTest, CiteMe)
lmp->citeme->add("test citation three:\n 3\n");
lmp->citeme->flush();
text = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << text;
text = END_CAPTURE_OUTPUT();
// no new citation. no CITE-CITE-CITE- lines
ASSERT_THAT(text, Not(MatchesRegex(".*CITE-CITE-CITE-CITE.*")));
@ -517,7 +472,7 @@ int main(int argc, char **argv)
MPI_Init(&argc, &argv);
::testing::InitGoogleMock(&argc, argv);
if (have_openmpi && !LAMMPS_NS::Info::has_exceptions())
if (Info::get_mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
std::cout << "Warning: using OpenMPI without exceptions. "
"Death tests will be skipped\n";

528
unittest/commands/test_variables.cpp Normal file
View File

@ -0,0 +1,528 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "lammps.h"
#include "atom.h"
#include "domain.h"
#include "group.h"
#include "info.h"
#include "input.h"
#include "math_const.h"
#include "region.h"
#include "variable.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/core.h"
#include <cstring>
#include <vector>
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
using LAMMPS_NS::MathConst::MY_PI;
using LAMMPS_NS::utils::split_words;
namespace LAMMPS_NS {
using ::testing::ExitedWithCode;
using ::testing::MatchesRegex;
using ::testing::StrEq;
class VariableTest : public LAMMPSTest {
protected:
Group *group;
Domain *domain;
Variable *variable;
void SetUp() override
{
testbinary = "VariableTest";
args = {"-log", "none", "-echo", "screen", "-nocite", "-v", "num", "1"};
LAMMPSTest::SetUp();
group = lmp->group;
domain = lmp->domain;
variable = lmp->input->variable;
}
void TearDown() override
{
LAMMPSTest::TearDown();
unlink("test_variable.file");
unlink("test_variable.atomfile");
}
void atomic_system()
{
BEGIN_HIDE_OUTPUT();
command("units real");
command("lattice sc 1.0 origin 0.125 0.125 0.125");
command("region box block -2 2 -2 2 -2 2");
command("create_box 8 box");
command("create_atoms 1 box");
command("mass * 1.0");
command("region left block -2.0 -1.0 INF INF INF INF");
command("region right block 0.5 2.0 INF INF INF INF");
command("region top block INF INF -2.0 -1.0 INF INF");
command("set region left type 2");
command("set region right type 3");
END_HIDE_OUTPUT();
}
void molecular_system()
{
BEGIN_HIDE_OUTPUT();
command("fix props all property/atom mol rmass q");
END_HIDE_OUTPUT();
atomic_system();
BEGIN_HIDE_OUTPUT();
command("variable molid atom floor(id/4)+1");
command("variable charge atom 2.0*sin(PI/32*id)");
command("set atom * mol v_molid");
command("set atom * charge v_charge");
command("set type 1 mass 0.5");
command("set type 2*4 mass 2.0");
END_HIDE_OUTPUT();
}
void file_vars()
{
FILE *fp = fopen("test_variable.file", "w");
fputs("# test file for file style variable\n\n\none\n two \n\n"
"three # with comment\nfour ! with non-comment\n"
"# comments only\n five\n#END\n",
fp);
fclose(fp);
fp = fopen("test_variable.atomfile", "w");
fputs("# test file for atomfile style variable\n\n"
"4 # four lines\n4 0.5 #with comment\n"
"2 -0.5 \n3 1.5\n1 -1.5\n\n"
"2\n10 1.0 # test\n13 1.0\n\n######\n"
"4\n1 4.0 # test\n2 3.0\n3 2.0\n4 1.0\n#END\n",
fp);
fclose(fp);
}
};
TEST_F(VariableTest, CreateDelete)
{
file_vars();
ASSERT_EQ(variable->nvar, 1);
BEGIN_HIDE_OUTPUT();
command("variable one index 1 2 3 4");
command("variable two equal 1");
command("variable two equal 2");
command("variable three string four");
command("variable three string three");
command("variable four1 loop 4");
command("variable four2 loop 2 4");
command("variable five1 loop 100 pad");
command("variable five2 loop 10 200 pad");
command("variable six world one");
command("variable seven format two \"%5.2f\"");
command("variable eight getenv PWD");
command("variable eight getenv XXXXX");
command("variable nine file test_variable.file");
command("variable ten internal 1.0");
command("variable ten internal 10.0");
command("variable ten1 universe 1 2 3 4");
command("variable ten2 uloop 4");
command("variable ten3 uloop 4 pad");
command("variable dummy index 0");
command("variable file equal is_file(MYFILE)");
END_HIDE_OUTPUT();
ASSERT_EQ(variable->nvar, 18);
BEGIN_HIDE_OUTPUT();
command("variable dummy delete");
END_HIDE_OUTPUT();
ASSERT_EQ(variable->nvar, 17);
ASSERT_THAT(variable->retrieve("three"), StrEq("three"));
variable->set_string("three", "four");
ASSERT_THAT(variable->retrieve("three"), StrEq("four"));
ASSERT_THAT(variable->retrieve("four2"), StrEq("2"));
ASSERT_THAT(variable->retrieve("five1"), StrEq("001"));
ASSERT_THAT(variable->retrieve("seven"), StrEq(" 2.00"));
ASSERT_THAT(variable->retrieve("ten"), StrEq("1"));
ASSERT_THAT(variable->retrieve("eight"), StrEq(""));
variable->internal_set(variable->find("ten"), 2.5);
ASSERT_THAT(variable->retrieve("ten"), StrEq("2.5"));
ASSERT_THAT(variable->retrieve("file"), StrEq("0"));
FILE *fp = fopen("MYFILE","w");
fputs(" ",fp);
fclose(fp);
ASSERT_THAT(variable->retrieve("file"), StrEq("1"));
unlink("MYFILE");
ASSERT_THAT(variable->retrieve("file"), StrEq("0"));
ASSERT_EQ(variable->equalstyle(variable->find("one")), 0);
ASSERT_EQ(variable->equalstyle(variable->find("two")), 1);
ASSERT_EQ(variable->equalstyle(variable->find("ten")), 1);
ASSERT_EQ(variable->internalstyle(variable->find("two")), 0);
ASSERT_EQ(variable->internalstyle(variable->find("ten")), 1);
TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable"););
TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy index"););
TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy delete xxx"););
TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy loop -1"););
TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy loop 10 1"););
TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy xxxx"););
TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
command("variable two string xxx"););
TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
command("variable two getenv xxx"););
TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
command("variable one equal 2"););
TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
command("variable one internal 2"););
TEST_FAILURE(".*ERROR: Cannot use atomfile-style variable unless an atom map exists.*",
command("variable eleven atomfile test_variable.atomfile"););
TEST_FAILURE(".*ERROR on proc 0: Cannot open file variable file test_variable.xxx.*",
command("variable nine1 file test_variable.xxx"););
TEST_FAILURE(".*ERROR: World variable count doesn't match # of partitions.*",
command("variable ten10 world xxx xxx"););
TEST_FAILURE(".*ERROR: All universe/uloop variables must have same # of values.*",
command("variable ten4 uloop 2"););
TEST_FAILURE(".*ERROR: Incorrect conversion in format string.*",
command("variable ten11 format two \"%08f\""););
TEST_FAILURE(".*ERROR: Variable name 'ten@12' must have only alphanumeric characters or.*",
command("variable ten@12 index one two three"););
TEST_FAILURE(".*ERROR: Variable evaluation before simulation box is defined.*",
variable->compute_equal("c_thermo_press"););
TEST_FAILURE(".*ERROR: Invalid variable reference v_unknown in variable formula.*",
variable->compute_equal("v_unknown"););
}
TEST_F(VariableTest, AtomicSystem)
{
HIDE_OUTPUT([&] { command("atom_modify map array"); });
atomic_system();
file_vars();
BEGIN_HIDE_OUTPUT();
command("variable one index 1 2 3 4");
command("variable id atom type");
command("variable id atom id");
command("variable ten atomfile test_variable.atomfile");
command("compute press all pressure NULL pair");
command("compute rg all gyration");
command("compute vacf all vacf");
command("fix press all ave/time 1 1 1 c_press mode vector");
command("fix rg all ave/time 1 1 1 c_rg mode vector");
command("fix vacf all ave/time 1 1 1 c_vacf mode vector");
command("variable press vector f_press");
command("variable rg vector f_rg");
command("variable vacf vector f_vacf");
command("variable press vector f_press+0.0");
command("variable self vector v_self+f_press");
command("variable circle vector f_press+v_circle");
command("variable sum vector v_press+v_rg");
command("variable sum2 vector v_vacf+v_rg");
command("variable pmax equal max(v_press)");
command("variable psum equal sum(v_press)");
command("variable rgmax equal max(v_rg)");
command("variable rgsum equal sum(v_rg)");
command("variable loop equal v_loop+1");
command("run 0 post no");
END_HIDE_OUTPUT();
ASSERT_EQ(variable->atomstyle(variable->find("one")), 0);
ASSERT_EQ(variable->atomstyle(variable->find("id")), 1);
ASSERT_EQ(variable->atomstyle(variable->find("ten")), 1);
ASSERT_EQ(variable->vectorstyle(variable->find("one")), 0);
ASSERT_EQ(variable->vectorstyle(variable->find("press")), 1);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_pmax"), 0.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_psum"), 0.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_rgmax"), 1.25);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_rgsum"), 3.75);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_sum[1]"), 1.25);
TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
command("variable one atom x"););
TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
command("variable one vector f_press"););
TEST_FAILURE(".*ERROR on proc 0: Cannot open file variable file test_variable.xxx.*",
command("variable ten1 atomfile test_variable.xxx"););
TEST_FAILURE(".*ERROR: Variable loop: has a circular dependency.*",
variable->compute_equal("v_loop"););
TEST_FAILURE(".*Variable self: Vector-style variable in equal-style variable formula.*",
variable->compute_equal("v_self"););
TEST_FAILURE(".*ERROR: Variable sum2: Inconsistent lengths in vector-style variable.*",
variable->compute_equal("max(v_sum2)"););
}
TEST_F(VariableTest, Expressions)
{
atomic_system();
BEGIN_HIDE_OUTPUT();
command("variable one index 1");
command("variable two equal 2");
command("variable three equal v_one+v_two");
command("variable four equal PI");
command("variable five equal version");
command("variable six equal XXX");
command("variable seven equal -v_one");
command("variable eight equal v_three-0.5");
command("variable nine equal v_two*(v_one+v_three)");
command("variable ten equal (1.0/v_two)^2");
command("variable eleven equal v_three%2");
command("variable twelve equal 1==2");
command("variable ten3 equal 1!=v_two");
command("variable ten4 equal 1<2");
command("variable ten5 equal 2>1");
command("variable ten6 equal (1<=v_one)&&(v_ten>=0.2)");
command("variable ten7 equal !(1<v_two)");
command("variable ten8 equal 1|^0");
command("variable ten9 equal v_one-v_ten9");
command("variable ten10 internal 100.0");
command("variable ten11 equal (1!=1)+(2<1)+(2<=1)+(1>2)+(1>=2)+(1&&0)+(0||0)+(1|^1)+10^0");
command("variable ten12 equal yes+no+on+off+true+false");
command("variable err1 equal v_one/v_ten7");
command("variable err2 equal v_one%v_ten7");
command("variable err3 equal v_ten7^-v_one");
variable->set("dummy index 1 2");
END_HIDE_OUTPUT();
int ivar = variable->find("one");
ASSERT_FALSE(variable->equalstyle(ivar));
ivar = variable->find("two");
ASSERT_TRUE(variable->equalstyle(ivar));
ASSERT_DOUBLE_EQ(variable->compute_equal(ivar), 2.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_three"), 3.0);
ASSERT_FLOAT_EQ(variable->compute_equal("v_four"), MY_PI);
ASSERT_GE(variable->compute_equal("v_five"), 20210310);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_seven"), -1);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_eight"), 2.5);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_nine"), 8);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten"), 0.25);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_eleven"), 1);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_twelve"), 0);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten3"), 1);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten4"), 1);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten5"), 1);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten6"), 1);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten7"), 0);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten8"), 1);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten10"), 100);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten11"), 1);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten12"), 3);
TEST_FAILURE(".*ERROR: Variable six: Invalid thermo keyword 'XXX' in variable formula.*",
command("print \"${six}\""););
TEST_FAILURE(".*ERROR: Variable ten9: has a circular dependency.*",
command("print \"${ten9}\""););
TEST_FAILURE(".*ERROR on proc 0: Variable err1: Divide by 0 in variable formula.*",
command("print \"${err1}\""););
TEST_FAILURE(".*ERROR on proc 0: Variable err2: Modulo 0 in variable formula.*",
command("print \"${err2}\""););
TEST_FAILURE(".*ERROR on proc 0: Variable err3: Invalid power expression in variable formula.*",
command("print \"${err3}\""););
}
TEST_F(VariableTest, Functions)
{
atomic_system();
file_vars();
BEGIN_HIDE_OUTPUT();
command("variable seed index 643532");
command("variable one index 1");
command("variable two equal random(1,2,v_seed)");
command("variable three equal atan2(v_one,1)");
command("variable four equal atan2()");
command("variable five equal sqrt(v_one+v_one)");
command("variable six equal exp(ln(0.1))");
command("variable seven equal abs(log(1.0/100.0))");
command("variable eight equal 0.5*PI");
command("variable nine equal round(sin(v_eight)+cos(v_eight))");
command("variable ten equal floor(1.85)+ceil(1.85)");
command("variable ten1 equal tan(v_eight/2.0)");
command("variable ten2 equal asin(-1.0)+acos(0.0)");
command("variable ten3 equal floor(100*random(0.2,0.8,v_seed)+1)");
END_HIDE_OUTPUT();
ASSERT_GT(variable->compute_equal(variable->find("two")), 0.99);
ASSERT_LT(variable->compute_equal(variable->find("two")), 2.01);
ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("three")), 0.25 * MY_PI);
ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("five")), sqrt(2.0));
ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("six")), 0.1);
ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("seven")), 2);
ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("nine")), 1);
ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("ten")), 3);
ASSERT_FLOAT_EQ(variable->compute_equal(variable->find("ten1")), 1);
ASSERT_GT(variable->compute_equal(variable->find("ten3")), 19);
ASSERT_LT(variable->compute_equal(variable->find("ten3")), 81);
TEST_FAILURE(".*ERROR: Variable four: Invalid syntax in variable formula.*",
command("print \"${four}\""););
}
TEST_F(VariableTest, IfCommand)
{
BEGIN_HIDE_OUTPUT();
command("variable one index 1");
END_HIDE_OUTPUT();
BEGIN_CAPTURE_OUTPUT();
command("if 1>0 then 'print \"bingo!\"'");
auto text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if 1>2 then 'print \"bingo!\"' else 'print \"nope?\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, MatchesRegex(".*nope\?.*"));
BEGIN_CAPTURE_OUTPUT();
command("if (1<=0) then 'print \"bingo!\"' else 'print \"nope?\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, MatchesRegex(".*nope\?.*"));
BEGIN_CAPTURE_OUTPUT();
command("if (-1.0e-1<0.0E+0)|^(1<0) then 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if (${one}==1.0)&&(2>=1) then 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if !((${one}!=1.0)||(2|^1)) then 'print \"missed\"' else 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if (1>=2)&&(0&&1) then 'print \"missed\"' else 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if !1 then 'print \"missed\"' else 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if !(a==b) then 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if x==x|^1==0 then 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
BEGIN_CAPTURE_OUTPUT();
command("if x!=x|^a!=b then 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
command("if () then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
command("if \"1 1\" then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
command("if 1a then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
command("if 1=<2 then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
command("if 1!=a then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
command("if 1&<2 then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
command("if 1|<2 then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
command("if (1)( then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
command("if (1)1 then 'print \"bingo!\"'"););
TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
command("if (v_one==1.0)&&(2>=1) then 'print \"bingo!\"'"););
}
TEST_F(VariableTest, NextCommand)
{
file_vars();
BEGIN_HIDE_OUTPUT();
command("variable one index 1 2");
command("variable two equal 2");
command("variable three file test_variable.file");
command("variable four loop 2 4");
command("variable five index 1 2");
END_HIDE_OUTPUT();
ASSERT_DOUBLE_EQ(variable->compute_equal("v_one"), 1);
ASSERT_THAT(variable->retrieve("three"), StrEq("one"));
BEGIN_HIDE_OUTPUT();
command("next one");
command("next three");
END_HIDE_OUTPUT();
ASSERT_DOUBLE_EQ(variable->compute_equal("v_one"), 2);
ASSERT_THAT(variable->retrieve("three"), StrEq("two"));
ASSERT_GE(variable->find("one"), 0);
BEGIN_HIDE_OUTPUT();
command("next one");
command("next three");
END_HIDE_OUTPUT();
// index style variable is deleted if no more next element
ASSERT_EQ(variable->find("one"), -1);
ASSERT_GE(variable->find("three"), 0);
BEGIN_HIDE_OUTPUT();
command("next three");
command("next three");
command("next three");
END_HIDE_OUTPUT();
// file style variable is deleted if no more next element
ASSERT_EQ(variable->find("three"), -1);
TEST_FAILURE(".*ERROR: Illegal next command.*", command("next"););
TEST_FAILURE(".*ERROR: Invalid variable 'xxx' in next command.*", command("next xxx"););
TEST_FAILURE(".*ERROR: Invalid variable style with next command.*", command("next two"););
TEST_FAILURE(".*ERROR: All variables in next command must have same style.*",
command("next five four"););
}
} // namespace LAMMPS_NS
int main(int argc, char **argv)
{
MPI_Init(&argc, &argv);
::testing::InitGoogleMock(&argc, argv);
if (Info::get_mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
std::cout << "Warning: using OpenMPI without exceptions. "
"Death tests will be skipped\n";
// handle arguments passed via environment variable
if (const char *var = getenv("TEST_ARGS")) {
std::vector<std::string> env = split_words(var);
for (auto arg : env) {
if (arg == "-v") {
verbose = true;
}
}
}
if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
int rv = RUN_ALL_TESTS();
MPI_Finalize();
return rv;
}

4
unittest/force-styles/test_angle_style.cpp
View File

@ -307,7 +307,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// init_forces
block.clear();
auto f = lmp->atom->f;
auto f = lmp->atom->f;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
@ -327,7 +327,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
writer.emit_block("run_stress", block);
block.clear();
f = lmp->atom->f;
f = lmp->atom->f;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);

4
unittest/force-styles/test_bond_style.cpp
View File

@ -307,7 +307,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// init_forces
block.clear();
auto f = lmp->atom->f;
auto f = lmp->atom->f;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
@ -327,7 +327,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
writer.emit_block("run_stress", block);
block.clear();
f = lmp->atom->f;
f = lmp->atom->f;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);

14
unittest/force-styles/test_config_reader.cpp
View File

@ -53,17 +53,17 @@ TestConfigReader::TestConfigReader(TestConfig &config) : YamlReader(), config(co
consumers["global_scalar"] = &TestConfigReader::global_scalar;
consumers["global_vector"] = &TestConfigReader::global_vector;
consumers["bond_style"] = &TestConfigReader::bond_style;
consumers["bond_coeff"] = &TestConfigReader::bond_coeff;
consumers["angle_style"] = &TestConfigReader::angle_style;
consumers["angle_coeff"] = &TestConfigReader::angle_coeff;
consumers["bond_style"] = &TestConfigReader::bond_style;
consumers["bond_coeff"] = &TestConfigReader::bond_coeff;
consumers["angle_style"] = &TestConfigReader::angle_style;
consumers["angle_coeff"] = &TestConfigReader::angle_coeff;
consumers["dihedral_style"] = &TestConfigReader::dihedral_style;
consumers["dihedral_coeff"] = &TestConfigReader::dihedral_coeff;
consumers["improper_style"] = &TestConfigReader::improper_style;
consumers["improper_coeff"] = &TestConfigReader::improper_coeff;
consumers["init_energy"] = &TestConfigReader::init_energy;
consumers["run_energy"] = &TestConfigReader::run_energy;
consumers["equilibrium"] = &TestConfigReader::equilibrium;
consumers["init_energy"] = &TestConfigReader::init_energy;
consumers["run_energy"] = &TestConfigReader::run_energy;
consumers["equilibrium"] = &TestConfigReader::equilibrium;
}
void TestConfigReader::prerequisites(const yaml_event_t &event)

4
unittest/force-styles/test_dihedral_style.cpp
View File

@ -310,7 +310,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// init_forces
block.clear();
auto f = lmp->atom->f;
auto f = lmp->atom->f;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
@ -330,7 +330,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
writer.emit_block("run_stress", block);
block.clear();
f = lmp->atom->f;
f = lmp->atom->f;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);

4
unittest/force-styles/test_improper_style.cpp
View File

@ -301,7 +301,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// init_forces
block.clear();
auto f = lmp->atom->f;
auto f = lmp->atom->f;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
@ -321,7 +321,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
writer.emit_block("run_stress", block);
block.clear();
f = lmp->atom->f;
f = lmp->atom->f;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);

9
unittest/force-styles/test_pair_style.cpp
View File

@ -307,7 +307,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// init_forces
block.clear();
auto f = lmp->atom->f;
auto f = lmp->atom->f;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
@ -330,7 +330,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
writer.emit_block("run_stress", block);
block.clear();
f = lmp->atom->f;
f = lmp->atom->f;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
@ -829,9 +829,8 @@ TEST(PairStyle, intel)
GTEST_SKIP();
}
if ((test_config.pair_style == "rebo")
|| utils::strmatch(test_config.pair_style, "^dpd")
|| utils::strmatch(test_config.pair_style, "^tersoff.* shift ")) {
if ((test_config.pair_style == "rebo") || utils::strmatch(test_config.pair_style, "^dpd") ||
utils::strmatch(test_config.pair_style, "^tersoff.* shift ")) {
std::cerr << "Skipping pair style " << lmp->force->pair_style << "\n";
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);

86
unittest/force-styles/tests/dihedral-table_cut_linear.yaml Normal file
View File

@ -0,0 +1,86 @@
---
lammps_version: 10 Mar 2021
date_generated: Tue Mar 23 08:05:02 202
epsilon: 1e-14
prerequisites: ! |
atom full
dihedral table/cut
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
dihedral_style: table/cut linear 3600
dihedral_coeff: ! |
1 aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_1
2 aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_2
3 aat 0.50 175 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_3
4 aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_4
5 aat 0.25 170 175 ${input_dir}/harmonic_dihedral.txt HARMONIC_5
extract: ! ""
natoms: 29
init_energy: 552.225725624496
init_stress: ! |-
-7.4008882268909986e+01 1.3648518393804071e+02 -6.2476301669130748e+01 3.4620215707793108e+01 1.3017899329318067e+02 1.9706621502063012e+02
init_forces: ! |2
1 -8.1198888996808620e+01 7.1073378215839497e+01 -1.1918247546822441e+02
2 3.8575810899979956e+01 -1.9920126773772417e+01 1.8847596663648414e+01
3 1.0913741754895571e+02 -7.1292512160682776e+01 7.5572753355603993e+01
4 -4.7848742793736733e+01 -7.5245295675494663e+00 6.4464643610526949e+01
5 -1.5539692023725792e+01 5.7172364237479494e+00 -1.3226941634858840e+00
6 -1.1355716924924745e+02 -8.6143836335725510e+01 -5.7299648623432482e+00
7 4.1372375526613887e+01 4.5139121695653614e+01 -7.4310043691848229e+00
8 2.1399043677828325e+02 1.8625470581545247e+02 -3.3675100353189755e+00
9 5.2653582674682809e+01 5.6583201775589529e+01 -2.5669664860295835e+01
10 -4.7984520275438535e+02 -5.1382692638722949e+02 -1.3749287390453020e+02
11 1.6539670687119863e+02 1.4091972117987351e+02 -1.2657881071783035e+02
12 3.4200742496423310e+01 1.2794076077133660e+02 2.3610219433759886e+02
13 1.8270592580559917e+00 4.1997746033241778e+00 8.8146411631557697e+00
14 1.8694466162959706e+01 -2.6013807510038696e+01 -9.2498849040619788e+00
15 -6.2869548680867373e+00 2.1284514172388507e+00 -6.4318098210331209e+00
16 -1.0694908795819050e+02 -5.9251517113768401e+01 1.0405679351593225e+01
17 1.7537714042702788e+02 1.4401690395071051e+02 2.8249184624181581e+01
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 549.782031215547
run_stress: ! |-
-7.5056949042919044e+01 1.3698944188847955e+02 -6.1932492845560127e+01 3.3581673544215263e+01 1.2888596290133776e+02 1.9565093507759894e+02
run_forces: ! |2
1 -8.1850261118769851e+01 7.1565857666082792e+01 -1.1998194154132169e+02
2 3.8942730288029111e+01 -2.0139091742218607e+01 1.9096837462073495e+01
3 1.0933304895917627e+02 -7.1974713700542679e+01 7.7222647280784500e+01
4 -4.7578796179763913e+01 -7.4260553823873163e+00 6.4056709071407184e+01
5 -1.5573770424692153e+01 5.7360778752676689e+00 -1.3292716784107659e+00
6 -1.1205401245818740e+02 -8.3930835846975214e+01 -6.4629873083122060e+00
7 4.1368235883807785e+01 4.5098977123947911e+01 -7.4207495093494247e+00
8 2.1112963982593271e+02 1.8319846795829790e+02 -4.5077247269703236e+00
9 5.2596180125216748e+01 5.6303309547815658e+01 -2.5556604563933746e+01
10 -4.8079664429997507e+02 -5.1197713825609452e+02 -1.3418905325289452e+02
11 1.6804796981040414e+02 1.4157399298542791e+02 -1.2667138198231208e+02
12 3.3945852325507303e+01 1.2661718822016165e+02 2.3437614824953252e+02
13 1.8225699822433148e+00 4.1983174055270061e+00 8.8273571873798709e+00
14 1.8256498023781354e+01 -2.5354302062650923e+01 -8.9739201991677255e+00
15 -6.2761226111239754e+00 2.1261045368019413e+00 -6.4368032911012207e+00
16 -1.0841619930894663e+02 -6.1089982213467948e+01 9.6877249595793860e+00
17 1.7710308117736014e+02 1.4547382588500676e+02 2.8263013843016775e+01
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
...

86
unittest/force-styles/tests/dihedral-table_cut_spline.yaml Normal file
View File

@ -0,0 +1,86 @@
---
lammps_version: 10 Mar 2021
date_generated: Tue Mar 23 08:06:45 202
epsilon: 1e-14
prerequisites: ! |
atom full
dihedral table/cut
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
dihedral_style: table/cut spline 3600
dihedral_coeff: ! |
1 aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_1
2 aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_2
3 aat 0.50 175 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_3
4 aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_4
5 aat 0.25 170 175 ${input_dir}/harmonic_dihedral.txt HARMONIC_5
extract: ! ""
natoms: 29
init_energy: 552.218725263499
init_stress: ! |-
-7.4019824552159534e+01 1.3649499111894895e+02 -6.2475166566789284e+01 3.4617375151088808e+01 1.3019745657214429e+02 1.9709007795400348e+02
init_forces: ! |2
1 -8.1213286444115909e+01 7.1080525227994045e+01 -1.1918872501604099e+02
2 3.8585732128399350e+01 -1.9925249987601369e+01 1.8852444035804549e+01
3 1.0914957240045973e+02 -7.1293677289031876e+01 7.5564572526931997e+01
4 -4.7856039321211888e+01 -7.5256880640368262e+00 6.4474469548287303e+01
5 -1.5540068306011690e+01 5.7173997377718440e+00 -1.3227187051350375e+00
6 -1.1356202282295826e+02 -8.6148464023143134e+01 -5.7287967059654719e+00
7 4.1373182001548223e+01 4.5140001882310173e+01 -7.4311492797065428e+00
8 2.1400860040790070e+02 1.8627156816363441e+02 -3.3695416437372394e+00
9 5.2656207239745335e+01 5.6586006420025306e+01 -2.5670940543260770e+01
10 -4.7989294342864497e+02 -5.1388484267202580e+02 -1.3749831844924219e+02
11 1.6541995228367492e+02 1.4093778373411678e+02 -1.2659553837843652e+02
12 3.4200230035629019e+01 1.2795430859179336e+02 2.3612094879489862e+02
13 1.8271828366360419e+00 4.2000586675545639e+00 8.8152373675940172e+00
14 1.8695088969660507e+01 -2.6014674160815950e+01 -9.2501930642549315e+00
15 -6.2873518284233292e+00 2.1285858083405422e+00 -6.4322159275576647e+00
16 -1.0696654386912348e+02 -5.9261377200437906e+01 1.0407194734343612e+01
17 1.7540250771683571e+02 1.4403773516355190e+02 2.8253270705477313e+01
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 549.770211120194
run_stress: ! |-
-7.5054671721636595e+01 1.3699895801893166e+02 -6.1944286297295179e+01 3.3587137063275613e+01 1.2891678447538322e+02 1.9568224888755336e+02
run_forces: ! |2
1 -8.1862157367941563e+01 7.1571534225465314e+01 -1.1998648925690665e+02
2 3.8950856557592253e+01 -2.0143295233943885e+01 1.9100831488650599e+01
3 1.0934424273562679e+02 -7.1974764063434151e+01 7.7213177208305225e+01
4 -4.7585717040630072e+01 -7.4272048534134285e+00 6.4066017644735453e+01
5 -1.5574231365780285e+01 5.7363230482123928e+00 -1.3292888747698781e+00
6 -1.1207625383797915e+02 -8.3953260935523502e+01 -6.4560404254467478e+00
7 4.1369305653963607e+01 4.5100137884474947e+01 -7.4209393875477607e+00
8 2.1117769556228862e+02 1.8324468258252551e+02 -4.5178766251241402e+00
9 5.2599757474211380e+01 5.6307064747883963e+01 -2.5558323416528047e+01
10 -4.8085705384233728e+02 -5.1205238742034794e+02 -1.3420522978505346e+02
11 1.6806394787511115e+02 1.4159239612328381e+02 -1.2668631632096621e+02
12 3.3951439786882119e+01 1.2663190154365350e+02 2.3440594816333368e+02
13 1.8227069769227078e+00 4.1986314416593373e+00 8.8280212719479678e+00
14 1.8256647570003278e+01 -2.5354504765353397e+01 -8.9739916559242712e+00
15 -6.2764595167862440e+00 2.1262187967343880e+00 -6.4371500960467092e+00
16 -1.0842617323615015e+02 -6.1092389588080550e+01 9.6917320121684938e+00
17 1.7712144601500279e+02 1.4548891646620359e+02 2.8265918055172548e+01
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
...

86
unittest/force-styles/tests/dihedral-table_linear.yaml Normal file
View File

@ -0,0 +1,86 @@
---
lammps_version: 10 Mar 2021
date_generated: Mon Mar 22 21:19:05 202
epsilon: 1e-14
prerequisites: ! |
atom full
dihedral table
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
dihedral_style: table linear 3600
dihedral_coeff: ! |
1 ${input_dir}/harmonic_dihedral.txt HARMONIC_1
2 ${input_dir}/harmonic_dihedral.txt HARMONIC_2
3 ${input_dir}/harmonic_dihedral.txt HARMONIC_3
4 ${input_dir}/harmonic_dihedral.txt HARMONIC_4
5 ${input_dir}/harmonic_dihedral.txt HARMONIC_5
extract: ! ""
natoms: 29
init_energy: 789.184256783584
init_stress: ! |-
-1.6165501104216639e+02 -7.4114380315441565e+01 2.3576939135760787e+02 -2.3488521541598647e+02 3.4341737187983938e+02 -1.5959461001900144e+02
init_forces: ! |2
1 -2.1498835469576278e+01 4.0242705861631180e+01 -9.0007821437717382e+01
2 -8.2018888113291979e+00 4.2353656629457461e+00 -4.0073270940910781e+00
3 9.1203773212580060e+01 -1.3765900530865244e+02 8.1977349479812418e+01
4 -4.8195100042546727e+01 -8.0451084249021534e+00 6.4747111681716376e+01
5 -6.2251242080533295e+01 2.2803637398534534e+01 -5.3285420895267421e+00
6 9.1265646559106216e+01 1.3743040689865262e+02 -3.9343488033831335e+01
7 -4.7432736093120091e+01 -5.1202947877496094e+01 8.4096202947719512e+00
8 2.2566883016909227e+02 1.6219571012359663e+02 5.7664673263129927e+01
9 -2.0799357954651114e+00 5.0308583175017674e+00 -7.5442843674616533e-01
10 -4.0472227269030174e+02 -4.7265020465440665e+02 -9.9994880868353093e+01
11 3.9893735247972799e+01 2.0808487532188158e+02 -1.3663466833430391e+02
12 6.2491147091194719e+01 7.0245646325825419e+01 1.9568453298435855e+02
13 2.9232948128895806e+01 6.7196393653186874e+01 1.4103425861049234e+02
14 7.2097046578806413e+01 -1.0032480603588586e+02 -3.5673090473056490e+01
15 -1.0059127788938771e+02 3.4055222675821568e+01 -1.0290895713652986e+02
16 -9.2256978542416007e+01 -1.2565565388894508e+02 -6.3113527034307076e+01
17 1.7537714042702783e+02 1.4401690395071046e+02 2.8249184624181567e+01
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 786.199103735512
run_stress: ! |-
-1.5979555001643004e+02 -7.4781079673606996e+01 2.3457662969003690e+02 -2.3349637150864024e+02 3.4159374485946643e+02 -1.5956254217954015e+02
run_forces: ! |2
1 -2.2291107377203105e+01 4.0666970718627333e+01 -9.0497211256380396e+01
2 -7.6875363073287559e+00 3.9737486142840055e+00 -3.7620801734312614e+00
3 9.2103819928191996e+01 -1.3743335232167533e+02 8.2431881459386020e+01
4 -4.8290666517219691e+01 -8.1170776132331781e+00 6.4779991104261541e+01
5 -6.2246983418905813e+01 2.2813785810311227e+01 -5.3751809499241965e+00
6 9.1087481738151070e+01 1.3760819705271160e+02 -3.9500650484032505e+01
7 -4.6891554381909977e+01 -5.0621074446115216e+01 8.3775716071879351e+00
8 2.2268693398316259e+02 1.5891760123847899e+02 5.7199245600838793e+01
9 -1.3435027007714808e+00 5.5949363550589339e+00 -1.0517595721340651e+00
10 -4.0565110153193677e+02 -4.7084401363160805e+02 -9.7618847422734831e+01
11 4.2251495153612957e+01 2.0872309038043886e+02 -1.3675117078222070e+02
12 6.2352820175292266e+01 6.8729440749361473e+01 1.9366789701210121e+02
13 2.9032540154457664e+01 6.7387205615336427e+01 1.4127076790322786e+02
14 7.1580926568596425e+01 -9.9385928393915108e+01 -3.5110636800452511e+01
15 -1.0011174024358218e+02 3.3796455380232061e+01 -1.0280446675457922e+02
16 -9.3357186802666320e+01 -1.2692958041908989e+02 -6.3465822450651899e+01
17 1.7677536158005910e+02 1.4511959491079591e+02 2.8210471959538260e+01
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
...

86
unittest/force-styles/tests/dihedral-table_spline.yaml Normal file
View File

@ -0,0 +1,86 @@
---
lammps_version: 10 Mar 2021
date_generated: Mon Mar 22 21:19:05 202
epsilon: 1e-14
prerequisites: ! |
atom full
dihedral table
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
dihedral_style: table spline 3600
dihedral_coeff: ! |
1 ${input_dir}/harmonic_dihedral.txt HARMONIC_1
2 ${input_dir}/harmonic_dihedral.txt HARMONIC_2
3 ${input_dir}/harmonic_dihedral.txt HARMONIC_3
4 ${input_dir}/harmonic_dihedral.txt HARMONIC_4
5 ${input_dir}/harmonic_dihedral.txt HARMONIC_5
extract: ! ""
natoms: 29
init_energy: 789.17395865366
init_stress: ! |-
-1.6167160198618581e+02 -7.4120077515581954e+01 2.3579167950176785e+02 -2.3490764576822448e+02 3.4342184840668585e+02 -1.5962456212434762e+02
init_forces: ! |2
1 -2.1511698354927645e+01 4.0249060385771472e+01 -9.0013321064696271e+01
2 -8.1931699818042816e+00 4.2308633547530370e+00 -4.0030671970615401e+00
3 9.1213724085941266e+01 -1.3766351443388791e+02 8.1969246814730084e+01
4 -4.8202572709944334e+01 -8.0465316616826055e+00 6.4757081268568328e+01
5 -6.2252471687916213e+01 2.2804485237535822e+01 -5.3285277358374286e+00
6 9.1271091175285207e+01 1.3743691094855717e+02 -3.9344000146381845e+01
7 -4.7435622491834799e+01 -5.1206081227011012e+01 8.4101355534202042e+00
8 2.2568717307036252e+02 1.6221073791401761e+02 5.7667169771245945e+01
9 -2.0794865262354030e+00 5.0314964866185363e+00 -7.5468527912272698e-01
10 -4.0476567716026062e+02 -4.7270660864081441e+02 -9.9999223852109083e+01
11 3.9909170153607846e+01 2.0810704891869841e+02 -1.3665197982219311e+02
12 6.2493704712199360e+01 7.0253447706808217e+01 1.9569964315907762e+02
13 2.9234925386176613e+01 6.7200938680873065e+01 1.4104379788150430e+02
14 7.2099736473223771e+01 -1.0032854908984555e+02 -3.5674421413108355e+01
15 -1.0059762925477315e+02 3.4057372933448626e+01 -1.0291545484092256e+02
16 -9.2273704605935819e+01 -1.2566881267739232e+02 -6.3115663802590909e+01
17 1.7540250771683569e+02 1.4403773516355182e+02 2.8253270705477295e+01
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 786.186636054773
run_stress: ! |-
-1.5982910389343505e+02 -7.4774149450379937e+01 2.3460325334381506e+02 -2.3353349487854388e+02 3.4161194489304893e+02 -1.5958869300328692e+02
run_forces: ! |2
1 -2.2302877568136338e+01 4.0672550148970281e+01 -9.0501596555606994e+01
2 -7.6795596366469354e+00 3.9696255711631245e+00 -3.7581781934774909e+00
3 9.2113037896352481e+01 -1.3743858578373496e+02 8.2424527928857074e+01
4 -4.8297128431903225e+01 -8.1171172458509702e+00 6.4789088257516795e+01
5 -6.2249945655197145e+01 2.2813353706915890e+01 -5.3758960971523750e+00
6 9.1082266941280153e+01 1.3760435384789912e+02 -3.9497610389853719e+01
7 -4.6896901941201634e+01 -5.0626903993409201e+01 8.3785409954385486e+00
8 2.2272760597411565e+02 1.5895499661752211e+02 5.7194518486415930e+01
9 -1.3424389468966993e+00 5.5961120653727576e+00 -1.0522843110369067e+00
10 -4.0569661746613480e+02 -4.7090645573337184e+02 -9.7628440089732422e+01
11 4.2260633619776542e+01 2.0874271121537350e+02 -1.3676519708069108e+02
12 6.2351939732772273e+01 6.8740733319529681e+01 1.9368291661547465e+02
13 2.9034913906341565e+01 6.7392732862315881e+01 1.4128237934676201e+02
14 7.1584708176938221e+01 -9.9391162142709391e+01 -3.5112483055478720e+01
15 -1.0011391207749671e+02 3.3797184006896543e+01 -1.0280672266200776e+02
16 -9.3370883891440556e+01 -1.2693997492906119e+02 -6.3467168010540369e+01
17 1.7679515936747723e+02 1.4513584646617855e+02 2.8213604815112788e+01
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
...

78
unittest/force-styles/tests/fix-timestep-adapt_coul.yaml Normal file
View File

@ -0,0 +1,78 @@
---
lammps_version: 10 Mar 2021
date_generated: Thu Mar 25 14:07:45 202
epsilon: 1e-14
prerequisites: ! |
atom full
fix adapt
pre_commands: ! |
variable scale equal ramp(0.5,1.0)
post_commands: ! |
fix move all nve
pair_style coul/long 8.0
pair_coeff * *
kspace_style pppm 1.0e-5
fix test solute adapt 1 pair coul/long scale * * v_scale kspace v_scale scale no
input_file: in.fourmol
natoms: 29
run_pos: ! |2
1 -2.7585387890471996e-01 2.4721267521182790e+00 -1.7590741140808724e-01
2 3.0525219871189541e-01 2.9567528136379986e+00 -8.4936576402532038e-01
3 -6.9505003051265457e-01 1.2527081545845018e+00 -6.1997181046584049e-01
4 -1.5812017862079175e+00 1.4837803436802379e+00 -1.2534501022240629e+00
5 -9.0698616844921520e-01 9.2696438488362154e-01 3.9881670647678125e-01
6 2.9475212358066677e-01 2.3090672513870800e-01 -1.2850129871041163e+00
7 3.3910265413162427e-01 -9.8304106880631008e-03 -2.4646152989509647e+00
8 1.1651505006204030e+00 -4.8743821011767707e-01 -6.7114884751728299e-01
9 1.3774263981599719e+00 -2.5621838794437357e-01 2.7183404529472238e-01
10 2.0205575722774203e+00 -1.4247755749375353e+00 -9.7170370274694495e-01
11 1.7878178367325690e+00 -1.9913978116155537e+00 -1.8882122011553970e+00
12 3.0049755926663213e+00 -4.9113386667261005e-01 -1.6222548793223990e+00
13 4.0509873346708982e+00 -8.9189599256758900e-01 -1.6399664169684836e+00
14 2.6067290768076905e+00 -4.1787776166657575e-01 -2.6628987151232200e+00
15 2.9696220092443193e+00 5.5371700758037623e-01 -1.2345762790291681e+00
16 2.6502758794398509e+00 -2.3947260224551123e+00 3.7979604817656068e-02
17 2.2329379457566403e+00 -2.1019011639091216e+00 1.1489747581405534e+00
18 2.1370039459092824e+00 3.0160650231380983e+00 -3.5182461434707273e+00
19 1.5358245580755947e+00 2.6253262982024990e+00 -4.2345405067543185e+00
20 2.7723206208610200e+00 3.6917660744997280e+00 -3.9324445897897893e+00
21 4.9046698830002544e+00 -4.0744208992376789e+00 -3.6231785861154941e+00
22 4.3619404928241057e+00 -4.2118418466324723e+00 -4.4549778550789503e+00
23 5.7375471428283742e+00 -3.5861419285984151e+00 -3.8743083628403299e+00
24 2.0685472614153846e+00 3.1534292413678289e+00 3.1539268144873454e+00
25 1.3099248377134609e+00 3.2652552015323466e+00 2.5158443987470833e+00
26 2.5769610944059931e+00 4.0046351067750248e+00 3.2209102828198946e+00
27 -1.9616446495134594e+00 -4.3541288139763008e+00 2.1089564303871438e+00
28 -2.7409194780982360e+00 -4.0232390590132754e+00 1.5874446954442702e+00
29 -1.3169303967683006e+00 -3.6019395338314788e+00 2.2736834157327834e+00
run_vel: ! |2
1 3.2647934948866072e-03 -1.0659515509476220e-03 -3.5596416446573862e-03
2 6.5461183155830240e-04 5.3408204488965814e-04 3.7281153774905299e-03
3 5.5824606761867453e-04 6.8767077705354802e-03 2.6081254050903369e-03
4 -3.0104306057251481e-03 -6.3737880755571717e-03 -5.7689309472175711e-04
5 -1.0695603162793169e-02 -9.3124438941875488e-03 -3.5561825582117166e-03
6 9.7217275192988716e-04 2.4037242875343898e-03 -1.4804194461220557e-03
7 -9.8813125701116859e-04 7.1676860005907047e-05 -4.9726864557309155e-04
8 5.7695861497255153e-04 -2.8105851335220203e-03 5.2330664783477206e-03
9 -1.4995649604676725e-03 3.1649947790849786e-06 2.0412648677152027e-03
10 1.5839012837707146e-03 3.0321007338515189e-03 -4.0872484640111792e-03
11 -4.7758918532801661e-03 -2.6593274143911529e-03 -1.1550198582046794e-03
12 9.0128567357444442e-04 -1.2761751259519178e-03 -2.0871137241467094e-03
13 2.1567295863873783e-03 5.8607859346030983e-03 -7.1626599947017036e-04
14 3.5355218381749455e-03 -5.7850299516532602e-03 -3.4518030258956843e-03
15 -1.7110094580322296e-03 -6.3503642729395085e-03 5.8528583997245172e-03
16 -1.3548756014535996e-03 1.4721717701533786e-03 3.4684968840172224e-03
17 1.2456371869895035e-03 7.2712506650925211e-05 -1.0263875344785681e-03
18 -7.6671852987712384e-04 -6.2725590016584319e-04 -1.7887461816215443e-03
19 1.5144560879023705e-03 -2.7339688331763923e-03 8.2529894052008699e-03
20 3.1192665056846264e-03 3.0118796973856330e-03 3.9267694079263664e-03
21 -8.3441863827979606e-04 5.2127470504020413e-04 -1.3858761585700890e-03
22 -3.4781949993989694e-03 -3.5196597997799125e-03 6.4236038889072932e-03
23 -1.5073299456798523e-04 -5.2285186251896619e-03 4.8604614163606421e-03
24 -6.9684359242923175e-05 1.0646658518855285e-03 -9.5542384314521332e-04
25 5.4585615099357566e-03 -5.7013984855115978e-03 3.7920245454784174e-03
26 -1.8076492725572590e-03 -4.1945707008573113e-03 4.0407648570027713e-03
27 -3.5547747026063570e-05 1.1321728960280906e-03 -6.3187029759558986e-04
28 -4.2637774879869998e-05 -1.6726973615869391e-03 2.4434056859341056e-03
29 -3.5302833519675510e-03 -2.4353648747156768e-03 2.8116576375086392e-03
...

77
unittest/force-styles/tests/fix-timestep-adapt_pair.yaml Normal file
View File

@ -0,0 +1,77 @@
---
lammps_version: 10 Mar 2021
date_generated: Thu Mar 25 14:01:17 202
epsilon: 1e-14
prerequisites: ! |
atom full
fix adapt
pre_commands: ! |
variable epsilon equal ramp(0.01,0.03)
post_commands: ! |
fix move all nve
pair_style lj/cut 8.0
pair_coeff * * 0.02 2.5
fix test solute adapt 1 pair lj/cut epsilon * * v_epsilon scale no
input_file: in.fourmol
natoms: 29
run_pos: ! |2
1 -3.2551307172152166e-01 2.4346451341937119e+00 -1.1396829659429568e-01
2 4.8617926885321056e-01 3.1070882859405997e+00 -1.0606347736697450e+00
3 -6.4277692336189840e-01 1.2540574692558419e+00 -6.5067148095539729e-01
4 -1.7124546848614086e+00 1.5199062846474698e+00 -1.3466731463120185e+00
5 -9.4318702684092770e-01 8.7036167560098177e-01 5.8107949039715845e-01
6 2.8417536732521353e-01 2.4411028847076369e-01 -1.2672995916002334e+00
7 3.3978105928826102e-01 -1.3702127966002052e-02 -2.4842417404954271e+00
8 1.1448702036571965e+00 -5.1199787721085332e-01 -7.6207631323785585e-01
9 1.4560807143664061e+00 -1.7028374483027719e-01 6.2141359752210135e-01
10 2.0382797810616289e+00 -1.4042635759560305e+00 -9.2654260470655225e-01
11 1.7519024690839582e+00 -2.0813293238835207e+00 -2.0333284515052927e+00
12 2.9787289051059695e+00 -5.2434906497210465e-01 -1.5904467995849627e+00
13 4.1953422217253049e+00 -9.4830119722648354e-01 -1.6427468797605889e+00
14 2.5500081793995157e+00 -4.0614435033397922e-01 -2.8121984203395161e+00
15 2.9657048145111777e+00 7.0300473914796602e-01 -1.1808819862439999e+00
16 2.6579963051616033e+00 -2.4005456919625914e+00 2.0005383723547647e-02
17 2.2277056239576578e+00 -2.0984522178633980e+00 1.1635464820238732e+00
18 2.1302246968151799e+00 2.9885050666882940e+00 -3.4237069257450177e+00
19 1.3456038469693135e+00 2.5038497935542385e+00 -4.4658170467307343e+00
20 2.9896625556783665e+00 3.9232215029072903e+00 -4.0788037150506025e+00
21 4.8757906644427553e+00 -4.1085999726993636e+00 -3.5248264027627227e+00
22 4.1728425444281765e+00 -4.2576916791274551e+00 -4.7519930504553214e+00
23 6.0419888290998678e+00 -3.4039201576442903e+00 -3.9699675670526715e+00
24 2.0885027685082749e+00 3.0623262332232590e+00 3.2053854817911325e+00
25 1.0405778226848383e+00 3.3092074961772369e+00 2.2889143046855063e+00
26 2.7667223704388135e+00 4.3243759349108064e+00 3.2424899041692892e+00
27 -1.9442324574216177e+00 -4.4528190486931383e+00 2.1453601072505339e+00
28 -3.0374110711029547e+00 -3.8950976773182124e+00 1.3869509742028494e+00
29 -1.0900141540951092e+00 -3.3361017662313661e+00 2.3288506481859019e+00
run_vel: ! |2
1 -2.6363966609802322e-02 -2.1121682067821074e-02 3.6083903537541533e-02
2 1.1439082425218627e-01 9.6059686259844332e-02 -1.2808582493334400e-01
3 4.1111553959541365e-02 4.8218907676123458e-03 -2.0053345127339979e-02
4 -1.1200342113854607e-01 2.3479218026487367e-02 -7.8322526982440521e-02
5 -3.8701176979056742e-02 -5.4238808461352553e-02 1.3872068929223944e-01
6 -1.2123879257604515e-02 1.8312769875475924e-02 1.5946869603522588e-02
7 -2.8033909635229349e-04 -4.1270986674540478e-03 -2.1849258860351647e-02
8 -1.0170253112050078e-02 -1.7528863700725254e-02 -4.2491773012772370e-02
9 4.5241065101710616e-02 5.1469831376004180e-02 2.0995899436627763e-01
10 1.8368003566726739e-02 1.4179451083200369e-02 2.9470727636806446e-02
11 -3.2659358322720752e-02 -7.3493919093785873e-02 -1.1457396195350034e-01
12 -2.1332063889491135e-02 -2.8577988202947827e-02 2.3932097053094816e-02
13 1.2690181040869375e-01 -4.2622009579717637e-02 -3.2122980905022864e-03
14 -4.3986665577866770e-02 4.1189150738941797e-03 -1.2884939606320925e-01
15 -5.1087806082402770e-03 1.2103885273247751e-01 5.1598463273012998e-02
16 7.2721700595591750e-03 -5.1107380318211630e-03 -1.6206172124102816e-02
17 -4.5383051620802401e-03 3.8550131312268723e-03 1.5203146179855118e-02
18 -3.4035600174367278e-03 -1.6724199163900926e-02 5.8534078947667954e-02
19 -1.2309357029421318e-01 -8.2342186011711699e-02 -1.4270564232030267e-01
20 1.3831939524791759e-01 1.4683346823701657e-01 -8.6190510762895065e-02
21 -1.8190109221215101e-02 -2.0433705925500686e-02 5.9790597332019774e-02
22 -1.2248854674722252e-01 -3.2562959165287515e-02 -1.7942350258565937e-01
23 1.8820938314857302e-01 1.0738920901878871e-01 -5.3571267428950652e-02
24 1.3241508666550663e-02 -5.5202622564252735e-02 3.1590984003367552e-02
25 -1.6538995535147813e-01 2.1577200806135906e-02 -1.3992038866639564e-01
26 1.1598773628387443e-01 1.9315924859017630e-01 1.7906411933036825e-02
27 9.5161140946472839e-03 -6.0207807869183290e-02 2.1271816291477584e-02
28 -1.8165131190419664e-01 7.5944941014218031e-02 -1.2012012232111549e-01
29 1.3987378313944554e-01 1.6482908858701009e-01 3.7930623655713772e-02
...

3621
unittest/force-styles/tests/harmonic_dihedral.txt Normal file
View File

File diff suppressed because it is too large Load Diff

158
unittest/force-styles/tests/manybody-pair-mliap_nn.yaml Normal file
View File

@ -0,0 +1,158 @@
---
lammps_version: 10 Mar 2021
date_generated: Wed Mar 24 12:18:23 202
epsilon: 5e-13
prerequisites: ! |
pair mliap
pair zbl
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: hybrid/overlay zbl 4.0 4.8 mliap model nn Ta06A.nn.mliap.model descriptor
sna Ta06A.mliap.descriptor
pair_coeff: ! |
1*8 1*8 zbl 73 73
* * mliap Ta Ta Ta Ta Ta Ta Ta Ta
extract: ! ""
natoms: 64
init_vdwl: -473.569864629026
init_coul: 0
init_stress: ! |2-
3.9989504688551500e+02 4.0778136516736993e+02 4.3596322435184823e+02 -2.5242497284339720e+01 1.2811620806363655e+02 2.8644673361821793e+00
init_forces: ! |2
1 -3.7538180163781538e+00 8.8612947043788708e+00 6.7712977816732263e+00
2 -7.6696525239232596e+00 -3.7674335682223203e-01 -5.7958054718422760e+00
3 -2.9221261341045079e-01 -1.2984917885683813e+00 2.2320440844884399e+00
4 -4.7103509354198474e+00 9.2783458784125941e+00 4.3108702582741429e+00
5 -2.0331946400488916e+00 -2.9593716047756180e+00 -1.6136351145373196e+00
6 1.8086748683348572e+00 4.6479727629048675e+00 3.0425695895915184e-01
7 -3.0573043543220644e+00 -4.0575899915120264e+00 1.5283788878527900e+00
8 2.7148403621334427e-01 1.3063473238306007e+00 -1.1268098385676173e+00
9 5.2043326273129953e-01 -2.9340446386399996e+00 -7.6461969078455834e+00
10 -6.2786875145099508e-01 5.6606570005199308e-02 -5.3746300485699576e+00
11 8.1946917251451818e+00 -6.7267140406524675e+00 2.5930013855034630e+00
12 -1.4328402235895087e+01 -8.0774309292156197e+00 -7.6980199570965677e+00
13 -3.2260600618006614e+00 1.3854745225224621e+01 -1.8038061855949390e+00
14 -2.9498732270039856e+00 8.5589611530655674e+00 2.0530716609447816e-01
15 -8.6349846297038031e+00 9.1996942753987270e+00 -9.5905201240123024e+00
16 3.7310502876344778e+00 1.9788328492752776e+00 1.5687925430243098e+01
17 5.0755393464331471e+00 6.1278868384113423e+00 -1.0750955741273682e+01
18 1.7371660543384140e+00 3.0620693584379239e+00 7.2701166654624991e+00
19 -2.9132243097469201e+00 -1.1018213008189437e+00 -2.8349170179881567e+00
20 -1.6464048708371479e+01 2.4791517492525559e+00 3.4072780064525732e-01
21 3.9250706073854098e+00 -1.0562396695052145e+00 -9.1632104209006702e+00
22 -1.5634125465245701e+01 8.9090677007239911e+00 -1.2750204519006148e+01
23 2.8936071278420723e+00 5.3816164530412767e+00 7.4597216732837071e+00
24 3.1860163425620680e+00 4.7170150104555253e+00 6.3461114127051133e+00
25 8.8078411119652245e-01 -1.4554648001614754e+00 1.6812657581308246e+00
26 -1.8170871697803546e+00 -3.7700946621067644e-01 6.2457161242680581e-01
27 4.3406014531279231e+00 -2.9009678649007267e+00 5.2435008444617139e+00
28 -7.0542478046177770e-01 1.0981989037209707e+00 1.3116499712117630e+01
29 -6.6151960592236154e+00 1.6410275382967996e+00 -1.0570398181017497e+00
30 -3.6949627314218070e+00 2.0505225752289262e+00 -1.5676706969561256e+00
31 -3.1645464836586603e+00 3.4678442856969571e-01 -3.0903933004746946e+00
32 -7.8831496558114571e+00 4.7917666582558249e-01 8.5821461480119510e-01
33 1.0742815926879523e+01 -5.8142728701457189e+00 9.7282423280124952e+00
34 -1.3523086688998047e+00 -1.1117518205645105e-01 1.6057041203339644e+00
35 2.5212001799950716e+00 -2.2938190564661185e+00 5.7029334689777986e+00
36 1.7666626040313700e+00 -4.4698105712986091e+00 2.0563602888032650e-01
37 -3.8714388913204467e+00 5.6357721515897250e+00 -6.6078854304621775e+00
38 1.4632813171776671e+00 -3.3182377007830244e-01 -8.4412322782161375e-01
39 4.1718406489245972e+00 -6.3270387696640586e+00 -1.1208012916569135e+01
40 9.5193696695210637e+00 -7.0213638399035432e+00 -1.5692669012530696e+00
41 2.4000089474497699e-01 1.0045144396502914e+00 -2.3032449685213630e+00
42 -9.4741999244791426e+00 -6.3134658287662750e+00 -3.6928028439517893e+00
43 2.7218639962411728e-01 -1.3813634477251096e+01 5.5147832931992291e-01
44 8.0196107396135208e+00 -8.1793730426384545e+00 3.5131695854462590e+00
45 -1.8910274064701343e-01 3.9137627573846219e+00 -7.4450993876429399e+00
46 -3.5282857552811575e+00 -5.1713579630178099e+00 1.2477491203990510e+01
47 5.1131478665605341e+00 2.3800985688973459e+00 5.1348001359881970e+00
48 2.1755560727357057e+00 2.9996491762493216e+00 -9.9575511910097214e-01
49 -2.3978299788760209e+00 -1.2283692236805253e+01 -8.3755937565454435e+00
50 3.6161933080447888e+00 5.6291551969069182e+00 -6.9709721613230968e-01
51 -3.0166275666360352e+00 1.1037977712957442e+01 8.8691052932904171e+00
52 1.2943573147098917e+01 -1.1745909799528654e+01 1.6522312348562508e+01
53 5.8389424736085775e+00 7.5295796786576226e+00 5.5403096028203525e+00
54 4.6678942858445893e+00 -5.7948610984030058e+00 -4.7138910958393971e+00
55 4.9846400582125163e+00 -8.4400769236810902e+00 -6.5776931744173313e+00
56 -3.5699586538966939e-02 1.5545384984529795e+00 -5.2139902048630429e+00
57 2.1375440189892982e+00 -1.3001299791681296e+00 -8.9740026386466654e-01
58 5.2652486142639416e+00 -2.5529130533710997e+00 2.0016357749193905e-01
59 9.0343971306644377e+00 4.2302611807585224e+00 -1.8088550980511922e+00
60 -5.1586404521695464e+00 -1.5178664164309549e+01 -9.8559725391424795e+00
61 9.6892046530364073e-01 3.6493959386458350e+00 -8.3809793809505195e-01
62 -6.2693637951458694e+00 5.5593866650560679e+00 -4.0417158962655781e+00
63 5.8570431431678962e+00 -6.2896068000076317e+00 -3.8788666930728688e+00
64 7.5837965251215369e+00 7.5954689486766096e+00 1.6804021764142011e+01
run_vdwl: -473.666568306022
run_coul: 0
run_stress: ! |2-
3.9951053758431499e+02 4.0757094669497650e+02 4.3599209936956868e+02 -2.5012844114476398e+01 1.2751742945242590e+02 3.9821818278564844e+00
run_forces: ! |2
1 -3.7832595710893155e+00 8.8212124103655292e+00 6.7792549500694745e+00
2 -7.6693903913873163e+00 -4.4331479267505980e-01 -5.8319844453604492e+00
3 -3.5652510811236748e-01 -1.2843261396638010e+00 2.3164336943032460e+00
4 -4.6688281400123417e+00 9.2569804046918627e+00 4.2532553525093961e+00
5 -2.0698377683688305e+00 -3.0068940885360655e+00 -1.5557558367041349e+00
6 1.9121936983089021e+00 4.6485144224151016e+00 3.8302570899366983e-01
7 -3.0000564919294019e+00 -3.9598169423628935e+00 1.4730795882443171e+00
8 2.2616298546615310e-01 1.3160780554993146e+00 -1.1365737437456360e+00
9 4.5475496885290934e-01 -3.0115904820513633e+00 -7.6802788934953448e+00
10 -6.5754023848348220e-01 4.3910855294922169e-02 -5.2814927356947416e+00
11 8.0870811363765238e+00 -6.6478157150338770e+00 2.5239196033647513e+00
12 -1.4266979871278297e+01 -7.9890391049193692e+00 -7.6506348180232058e+00
13 -3.0605842642063994e+00 1.3809674690005217e+01 -1.6731082107132822e+00
14 -3.0058694850615257e+00 8.5169039650285132e+00 1.8498544937038552e-01
15 -8.6057398167379340e+00 9.1431278151038597e+00 -9.5164336499508586e+00
16 3.7105123804670184e+00 1.9684880085511294e+00 1.5628485674431591e+01
17 5.0446625217738115e+00 6.1086935560886335e+00 -1.0684670022014132e+01
18 1.6342572076662352e+00 3.0978003138559700e+00 7.3023410755539730e+00
19 -2.9853538081785418e+00 -1.1736228416330263e+00 -2.8772549755196275e+00
20 -1.6354717680325663e+01 2.4069036913441169e+00 2.5852528541413577e-01
21 3.9596059647558470e+00 -1.1309140461374385e+00 -9.2411865520092746e+00
22 -1.5578599385494211e+01 8.8837889458923414e+00 -1.2717012806950681e+01
23 2.9286474436436607e+00 5.4115499463398438e+00 7.4875237575502283e+00
24 3.2309052666659346e+00 4.6724691716691664e+00 6.3076914533727404e+00
25 8.7447853599857761e-01 -1.4447800235404800e+00 1.6369348219913344e+00
26 -1.8229284577405889e+00 -3.3721763232208768e-01 6.1531223202321172e-01
27 4.3482945496099807e+00 -2.9274873379719288e+00 5.2404893120488989e+00
28 -7.6160360457911214e-01 1.1530752576673735e+00 1.3094542130299224e+01
29 -6.6257114998810200e+00 1.6523572981586176e+00 -1.0670925651816274e+00
30 -3.6586042068050459e+00 2.0111737944853250e+00 -1.5501355511382873e+00
31 -3.1601602861552482e+00 3.3256891161094693e-01 -3.0724685917071382e+00
32 -7.8275016718590731e+00 4.4236506496773642e-01 8.3868054333668041e-01
33 1.0688722918141039e+01 -5.7920158261872583e+00 9.6923706747923646e+00
34 -1.3525464452783258e+00 -1.0575652830645854e-01 1.6380965403350563e+00
35 2.5193832475087721e+00 -2.2598987796878789e+00 5.6810280412635601e+00
36 1.7111787089042565e+00 -4.4473718671663391e+00 9.6398513850121076e-02
37 -3.8563809307986823e+00 5.6131073606614059e+00 -6.6177968130852260e+00
38 1.5064516388374909e+00 -3.1694753678232956e-01 -8.3526359314898979e-01
39 4.1314418694153812e+00 -6.2751004763663678e+00 -1.1210904504268449e+01
40 9.5830290785144836e+00 -7.0395435048262769e+00 -1.6267459470122683e+00
41 3.1375436243120802e-01 1.0622164383329200e+00 -2.2467935230672076e+00
42 -9.4881290346220375e+00 -6.3542967900678029e+00 -3.7436081761319060e+00
43 2.2855728522521823e-01 -1.3797673758210431e+01 5.1169123226999269e-01
44 8.0135824689800454e+00 -8.1618220152116709e+00 3.4767795780208774e+00
45 -2.2793629160624870e-01 3.8533578964252726e+00 -7.3720918772105994e+00
46 -3.5217473183911405e+00 -5.1375353430494126e+00 1.2535347493777751e+01
47 5.1244898311428937e+00 2.3801653011346930e+00 5.1114297013297003e+00
48 2.1906793040748171e+00 3.0345200169741182e+00 -1.0179863236095192e+00
49 -2.4788694934316329e+00 -1.2411071815396923e+01 -8.4971983039341392e+00
50 3.6569038614206466e+00 5.6055766933888798e+00 -7.2525721879624516e-01
51 -3.1071936932427051e+00 1.1143003955179145e+01 8.9003301745210983e+00
52 1.2953816665492676e+01 -1.1681525536724189e+01 1.6495289315845085e+01
53 5.8923317047264643e+00 7.6559750818830006e+00 5.7413363341910788e+00
54 4.6456819257039355e+00 -5.7613868673147293e+00 -4.6785882460677595e+00
55 4.9036275837635479e+00 -8.4131355466563491e+00 -6.4652425471547437e+00
56 -2.5919766291264371e-02 1.4942725648609447e+00 -5.1846171304946838e+00
57 2.1354464802186661e+00 -1.3197172317543322e+00 -8.9084444403811647e-01
58 5.2496503717062382e+00 -2.5023030575014631e+00 1.2534239362101771e-01
59 9.1088663289515797e+00 4.2501608997098561e+00 -1.8293706034164023e+00
60 -5.2377119984886820e+00 -1.5252944642880552e+01 -9.9884309435445626e+00
61 9.8418569822230928e-01 3.6718229831397404e+00 -7.9620939417097958e-01
62 -6.2529671270584286e+00 5.5348777429740972e+00 -3.9890515783571203e+00
63 5.8510809377900035e+00 -6.3420520892802621e+00 -3.9437203585924383e+00
64 7.6647749161376320e+00 7.7322248465188412e+00 1.6865884297614787e+01
...

0
unittest/force-styles/tests/manybody-pair-mliap_snap.yaml → unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml
View File

158
unittest/force-styles/tests/manybody-pair-mliap_snap_quadratic.yaml Normal file
View File

@ -0,0 +1,158 @@
---
lammps_version: 10 Mar 2021
date_generated: Wed Mar 24 12:24:38 202
epsilon: 5e-13
prerequisites: ! |
pair mliap
pair zbl
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: hybrid/overlay zbl 4.0 4.8 mliap model quadratic W.quadratic.mliap.model
descriptor sna W.quadratic.mliap.descriptor
pair_coeff: ! |
1*8 1*8 zbl 74 74
* * mliap W W W W W W W W
extract: ! ""
natoms: 64
init_vdwl: 310.670038860846
init_coul: 0
init_stress: ! |2-
5.6259528842196187e+02 5.7316629871796738e+02 5.8790591480137323e+02 -1.8189500835315549e+01 1.3614672500307736e+02 5.6212035897053383e+00
init_forces: ! |2
1 -1.7332406552612252e+00 9.6965139437668633e+00 5.8109280039223741e+00
2 -8.4506855506966403e+00 1.7517630868906400e+00 -5.8585143024763751e+00
3 1.3067558540335114e+00 2.4533443839399922e+00 -5.3832194918864029e-01
4 -5.4997504048583030e+00 8.6507394288895618e+00 3.5210921442144869e+00
5 -5.4578004799253836e+00 -3.8166835957403560e+00 -1.9324965001410375e+00
6 1.8068295611859355e+00 7.7167110612740411e+00 2.2464754671860354e+00
7 -1.4615233556948404e+00 -4.5523205969121312e+00 5.2307165009286525e+00
8 1.3470528830761590e+00 1.1150099302890997e+00 -2.4124956929134638e+00
9 1.8536678547304528e+00 -5.9192817641183115e+00 -8.9231779770120117e+00
10 -1.6830129533144051e+00 -2.0004948002622096e+00 -6.7940188134883588e+00
11 9.3899899055663916e+00 -9.6096061996623181e+00 5.4294046031393410e+00
12 -1.8440182258152287e+01 -9.1578611598783599e+00 -6.9019373206621033e+00
13 -1.4789077352315048e+00 1.6126223605834220e+01 -2.3399418562200816e+00
14 -5.1192810384232743e+00 7.8887975887856649e+00 2.7987351355628833e+00
15 -1.1432288954023196e+01 1.2052925891647078e+01 -7.6561230955500186e+00
16 4.9875199325917112e+00 -7.9756500980837031e-01 1.5348327626794408e+01
17 3.0326448198662455e+00 1.0247763080256838e+01 -1.3162357502394531e+01
18 1.1912120343158321e+00 3.8795028741303881e+00 9.7535980505837134e+00
19 -4.1904376957856400e+00 -3.2045372808825174e+00 -1.1178952155997879e+00
20 -2.0524722840954009e+01 1.3584987641399842e+00 1.2643890965526294e+00
21 7.8962692301193274e+00 3.0756220916596053e+00 -1.0060035052224105e+01
22 -1.6638865872488534e+01 7.3242501928548176e+00 -1.1470088145525292e+01
23 3.1098873977160020e+00 8.9978923066815906e+00 7.3796685128197010e+00
24 3.7623303590129575e+00 3.9470381598445985e+00 8.3456006313463575e+00
25 2.7135762879995773e+00 1.2688233449033359e-01 2.7652325878214103e+00
26 -2.5567333671028858e+00 -1.5012729784955012e+00 3.8180756571583805e+00
27 5.4933629833598179e+00 -3.5852699914334007e-01 5.6772577899252621e+00
28 2.1583223591405485e+00 2.5602854563986126e+00 1.2987493211097293e+01
29 -9.3928065614100227e+00 8.1231719788253520e-01 -3.4139694444606663e+00
30 -6.5111025810175223e+00 3.9239227943865140e+00 -1.9909323666256402e+00
31 -4.5532920832558466e+00 2.9334735012590949e+00 -2.2603005294374805e+00
32 -1.1131319171235056e+01 4.0773060096293179e-01 2.3495354245782185e-01
33 1.1946312975015427e+01 -4.8997346173109610e+00 8.5135451343035555e+00
34 2.2567306848110924e-01 -9.7924723339198039e-01 1.7583322195512454e+00
35 2.8580692192724184e+00 -9.9224668537616911e-01 8.1615215594264985e+00
36 -9.5804648131257442e-02 -6.2355391184959963e+00 -1.1533359083409473e+00
37 -5.1866584177272408e+00 5.2276382338316552e+00 -9.4551207183301855e+00
38 -1.1543907922565189e+00 -1.2217116705851163e+00 7.8535042419588308e-01
39 7.5764294215464227e+00 -4.6563914581780939e+00 -1.4559998851452969e+01
40 1.1962426631242364e+01 -6.5095442931054395e+00 -3.2593809840204688e+00
41 4.2161422225881529e-01 -1.4729246940628351e+00 -4.8653082075157528e+00
42 -1.2872945210845128e+01 -6.7834573750437004e+00 -6.3019087398505946e-01
43 2.5785048972790117e+00 -1.6923099420445759e+01 -1.3360019377139212e+00
44 1.2291023950270986e+01 -1.2191603864766963e+01 2.7304006094143318e+00
45 -1.2398099447130371e+00 5.0658390044921555e+00 -9.2322482748129762e+00
46 -1.4311260929166141e+00 -5.6910264552445193e+00 1.3277999978308035e+01
47 6.2057343183031417e+00 3.7310981833648289e+00 4.8205098133270914e+00
48 3.3963650236743295e+00 2.0831245825926228e+00 -1.2673031459768591e+00
49 -1.8543360773247199e+00 -1.3380317233196116e+01 -8.4112300152561250e+00
50 -1.9920275269520710e-01 7.0107508582593869e+00 -2.6708325452002271e+00
51 -9.3660629689657249e-01 1.1809167034995344e+01 9.8986119959157612e+00
52 1.2220659999225337e+01 -1.2024509026677922e+01 1.4962970527017067e+01
53 7.4348387428600198e+00 7.7548706874243649e+00 4.1933368746931752e+00
54 7.0105713161150085e+00 -7.7007180274608169e+00 -6.5961935960226112e+00
55 3.2473798770902653e+00 -9.0385173613511878e+00 -8.5508326243716120e+00
56 4.2348804882267466e-01 4.3169490550492495e-01 -5.3478203134943731e+00
57 3.5009508489349979e+00 -3.3027079935021968e+00 -2.1184761311459956e+00
58 9.2468424036384231e+00 -4.5181490794556876e+00 2.4559890235342761e+00
59 9.9448793924013952e+00 4.5973129034833260e+00 -2.2322113512955504e+00
60 -3.6986806985028280e+00 -1.7543528229443428e+01 -1.0133821358926038e+01
61 -2.2233420196353229e+00 6.0781304306653574e+00 -1.8495331839082056e+00
62 -1.2719363808848012e+01 8.6073749589883608e+00 -4.9797073704539283e+00
63 7.9457470990016770e+00 -9.7673000016796276e+00 -4.3317841246475552e-01
64 9.3812874011747454e+00 7.3062141638106093e+00 2.1744814847410481e+01
run_vdwl: 310.495392494539
run_coul: 0
run_stress: ! |2-
5.6245390685235475e+02 5.7310155923142815e+02 5.8811705982147669e+02 -1.8382792415481248e+01 1.3530908723557451e+02 6.7996805811527254e+00
run_forces: ! |2
1 -1.7474911328125362e+00 9.6453508706584969e+00 5.8264070485591564e+00
2 -8.4157283593600489e+00 1.6574874271599898e+00 -5.8310589262897814e+00
3 1.2088949261773574e+00 2.4669650164003505e+00 -4.1375090165872641e-01
4 -5.4649039359012761e+00 8.6435152499830856e+00 3.4462094837625115e+00
5 -5.4958328716797862e+00 -3.8484174335646353e+00 -1.8816778997456991e+00
6 1.9551787223560284e+00 7.7494231202147503e+00 2.2973472684776728e+00
7 -1.4123397167898091e+00 -4.4576559389423105e+00 5.1606908467828738e+00
8 1.3003903361118314e+00 1.1090418970773539e+00 -2.4122402377787160e+00
9 1.7752795626830657e+00 -5.9789440759859360e+00 -8.9434548975396595e+00
10 -1.7012447055310522e+00 -1.9935230569531357e+00 -6.6673307006625988e+00
11 9.2689566064779427e+00 -9.5287746372607316e+00 5.4104731087638704e+00
12 -1.8405278855921495e+01 -9.0991584859228194e+00 -6.8488708319775853e+00
13 -1.2996763830273808e+00 1.6069530823653931e+01 -2.2707313142490793e+00
14 -5.1882033738262070e+00 7.8832636277485548e+00 2.7916487158318102e+00
15 -1.1433449800945827e+01 1.2015094164432849e+01 -7.5825275115016781e+00
16 4.9454676036434462e+00 -7.8102971145205025e-01 1.5266194219606220e+01
17 3.0052148409052588e+00 1.0222703724442866e+01 -1.3093555057589381e+01
18 1.0836570454713836e+00 3.9100837051064552e+00 9.7948718675854156e+00
19 -4.2707464401127355e+00 -3.2934173316232527e+00 -1.1211010156027728e+00
20 -2.0392897715847305e+01 1.3054265260795233e+00 1.1968830911637141e+00
21 7.9027972563135283e+00 2.9933448022464120e+00 -1.0141811195436880e+01
22 -1.6575655480795024e+01 7.3026015885081472e+00 -1.1453084247555879e+01
23 3.1438035132341287e+00 9.0208182590437627e+00 7.4001520562013852e+00
24 3.8345333002034385e+00 3.8688922268567087e+00 8.2635479168723016e+00
25 2.6893003750410522e+00 1.3495734265712933e-01 2.6770556576379549e+00
26 -2.5895248886874898e+00 -1.4293305889359713e+00 3.8291245405081260e+00
27 5.5060054332311656e+00 -4.1092061919393136e-01 5.6759895801356688e+00
28 2.1307408306936098e+00 2.6175526554889608e+00 1.2958660769748445e+01
29 -9.3633952447569087e+00 8.2665579439215930e-01 -3.4012747321257448e+00
30 -6.4533544693943297e+00 3.8387646522939547e+00 -2.0200114390690862e+00
31 -4.5312579127038672e+00 2.9434281499085380e+00 -2.2589125870011584e+00
32 -1.1081437585586908e+01 3.5221507626974347e-01 1.7034641632139044e-01
33 1.1876109082707279e+01 -4.8655564590595244e+00 8.4901635945810785e+00
34 1.9834861495951994e-01 -9.7867922827610787e-01 1.7689988369185765e+00
35 2.8755972285806117e+00 -9.4201232104253185e-01 8.1427329437299605e+00
36 -1.7696676342095063e-01 -6.2050030582426956e+00 -1.2610314329006926e+00
37 -5.1523185432926066e+00 5.1647495629610471e+00 -9.4596116018450456e+00
38 -1.0982182558331921e+00 -1.1973914898033993e+00 8.2357032136004271e-01
39 7.5153819798537249e+00 -4.6353686206926801e+00 -1.4561478300809743e+01
40 1.2018485301986439e+01 -6.4889114819969862e+00 -3.3179507002516861e+00
41 5.3906537639254815e-01 -1.3597164515464635e+00 -4.7572664553057376e+00
42 -1.2853367469523606e+01 -6.8243263403454719e+00 -7.0954222980753212e-01
43 2.5285681786651231e+00 -1.6882295131334587e+01 -1.3986624925913076e+00
44 1.2309710907856807e+01 -1.2175400941985238e+01 2.6677164515852514e+00
45 -1.3287685848983446e+00 4.9721749381786715e+00 -9.1534484515246355e+00
46 -1.4302864380872948e+00 -5.6407929749476793e+00 1.3337675572559966e+01
47 6.2320161927247124e+00 3.7264499027617033e+00 4.8100453121557578e+00
48 3.4140183611989756e+00 2.1640838168269934e+00 -1.2936781336070275e+00
49 -1.9593115645555264e+00 -1.3493991739193522e+01 -8.5023532432195843e+00
50 -1.6811489988289596e-01 6.9681072464297396e+00 -2.7188888125967106e+00
51 -1.0469270161190001e+00 1.1884430462587432e+01 9.9090099481589125e+00
52 1.2258922313552624e+01 -1.1933013587721307e+01 1.4931067313457525e+01
53 7.4707442724281288e+00 7.8432472024360917e+00 4.3940747538426654e+00
54 6.9725677862692397e+00 -7.6678940689959383e+00 -6.5509217426800008e+00
55 3.1754349262716173e+00 -9.0126325358351416e+00 -8.4265432974728931e+00
56 4.0310136221619780e-01 3.3628916654912500e-01 -5.3158911291318605e+00
57 3.5009222797756716e+00 -3.3989600099867601e+00 -2.1369392158489036e+00
58 9.2532114410873234e+00 -4.4437952950838877e+00 2.3641140155667579e+00
59 1.0015845748025313e+01 4.6123938091542342e+00 -2.2569748666852796e+00
60 -3.7800808893756161e+00 -1.7584651166860183e+01 -1.0234679510276377e+01
61 -2.1980530287652753e+00 6.1071583911470810e+00 -1.7912415049492632e+00
62 -1.2705161798029133e+01 8.5765301471185520e+00 -4.9056271749898661e+00
63 7.9321561763633355e+00 -9.8033451737328594e+00 -4.9729640856821433e-01
64 9.4795662420049851e+00 7.4221786097433808e+00 2.1786648548971794e+01
...

36
unittest/force-styles/tests/mol-pair-born.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:10 202
lammps_version: 10 Mar 2021
date_generated: Fri Apr 2 15:14:43 202
epsilon: 5e-14
prerequisites: ! |
atom full
@ -9,22 +9,22 @@ pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: born 8.0
pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613
141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663
4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725
403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071
0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284
17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855
0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145
12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117
1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722\n"
pair_coeff: ! |
1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
extract: ! |
a 2
c 2

36
unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:10 202
lammps_version: 10 Mar 2021
date_generated: Fri Apr 2 15:14:43 202
epsilon: 5e-14
prerequisites: ! |
atom full
@ -9,22 +9,22 @@ pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: born/coul/dsf 0.25 8.0
pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613
141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663
4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725
403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071
0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284
17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855
0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145
12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117
1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722\n"
pair_coeff: ! |
1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
extract: ! ""
natoms: 29
init_vdwl: 225.01325775005

36
unittest/force-styles/tests/mol-pair-born_coul_long.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:10 202
lammps_version: 10 Mar 2021
date_generated: Fri Apr 2 15:14:43 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
@ -14,22 +14,22 @@ post_commands: ! |
kspace_modify compute no
input_file: in.fourmol
pair_style: born/coul/long 8.0
pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613
141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663
4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725
403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071
0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284
17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855
0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145
12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117
1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n"
pair_coeff: ! |
1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
extract: ! |
cut_coul 0
natoms: 29

36
unittest/force-styles/tests/mol-pair-born_coul_msm.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:10 202
lammps_version: 10 Mar 2021
date_generated: Fri Apr 2 15:14:43 202
epsilon: 5e-14
prerequisites: ! |
atom full
@ -15,22 +15,22 @@ post_commands: ! |
kspace_modify pressure/scalar no # required for USER-OMP with msm
input_file: in.fourmol
pair_style: born/coul/msm 12.0
pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613
141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663
4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725
403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071
0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284
17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855
0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145
12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117
1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n"
pair_coeff: ! |
1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
extract: ! |
cut_coul 0
natoms: 29

36
unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:10 202
lammps_version: 10 Mar 2021
date_generated: Fri Apr 2 15:14:43 202
epsilon: 5e-14
prerequisites: ! |
atom full
@ -15,22 +15,22 @@ post_commands: ! |
kspace_modify pressure/scalar no # required for USER-OMP with msm
input_file: in.fourmol
pair_style: born/coul/msm 12.0
pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613
141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663
4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725
403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071
0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284
17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855
0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145
12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117
1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n"
pair_coeff: ! |
1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
extract: ! |
cut_coul 0
natoms: 29

36
unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:11 202
lammps_version: 10 Mar 2021
date_generated: Fri Apr 2 15:14:44 202
epsilon: 5e-14
prerequisites: ! |
atom full
@ -9,22 +9,22 @@ pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: born/coul/wolf 0.25 8.0
pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613
141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663
4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725
403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071
0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284
17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855
0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145
12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117
1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722\n"
pair_coeff: ! |
1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
extract: ! ""
natoms: 29
init_vdwl: 225.01325775005

99
unittest/force-styles/tests/mol-pair-lj_switch3_coulgauss_long.yaml Normal file
View File

@ -0,0 +1,99 @@
---
lammps_version: 10 Mar 2021
date_generated: Thu Apr 1 12:05:31 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair lj/switch3/coulgauss/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/switch3/coulgauss/long 8.0 2.0
pair_coeff: ! |
1 1 0.02 2.5 1.0
2 2 0.005 1.0 0.7
2 4 0.005 0.5 0.7
3 3 0.02 3.2 1.3
4 4 0.015 3.1 1.2
5 5 0.015 3.1 1.2
extract: ! |
epsilon 2
sigma 2
gamma 2
cut_coul 0
natoms: 29
init_vdwl: 749.239201392283
init_coul: 262.63137433058
init_stress: ! |2-
2.1905445805730942e+03 2.1830788072793757e+03 4.6581902800701146e+03 -7.4288115309776367e+02 2.6990012828168151e+01 6.7591505796334252e+02
init_forces: ! |2
1 -2.2440985285095003e+01 2.6839510386427128e+02 3.3548778459373403e+02
2 1.6014525975608947e+02 1.2916401608538342e+02 -1.9007855889522560e+02
3 -1.3523588460187835e+02 -3.8701969631758487e+02 -1.4563951593124975e+02
4 -8.1626375608064503e+00 2.0129840978934559e+00 -5.9838237090267477e+00
5 -3.2509810426586694e+00 -3.8006496952690405e+00 1.2238094761779506e+01
6 -8.3272100467340556e+02 9.6240884847023358e+02 1.1512799880160530e+03
7 5.9109223946129624e+01 -3.3613343492781996e+02 -1.7166010182633938e+03
8 1.4374025374023395e+02 -1.0687979059788748e+02 3.9897084761513247e+02
9 8.0822098286061347e+01 8.1693084015402164e+01 3.5446319638063176e+02
10 5.3122611725677234e+02 -6.1057993090036803e+02 -1.8379536842135653e+02
11 -3.0599394771020791e+00 -5.2185583295434022e+00 -1.0179624348800495e+01
12 1.9237456341967800e+01 1.0181865500248987e+01 -6.1597937746835436e+00
13 8.3909903723672699e+00 -3.3718280449484173e+00 -3.3038121588715319e-01
14 -4.1292661630995928e+00 9.9336707464018092e-01 -9.3350058002796388e+00
15 4.2168785095757555e-01 8.7977955328786113e+00 2.0699990715180956e+00
16 4.6411046171725997e+02 -3.3264571918035432e+02 -1.1912223271773271e+03
17 -4.5697820722395699e+02 3.2194358869766086e+02 1.2030903913181610e+03
18 -2.9720972086277636e-01 1.7565528490258597e+00 2.4294604263813859e+00
19 -2.6658339749427125e+00 -3.5543359860963246e+00 -7.0028176604540848e-01
20 2.3030703223874878e+00 1.6788085961460804e+00 8.8715814688464914e-02
21 -7.2491063430524989e+01 -8.0704358691908013e+01 2.2713112476019884e+02
22 -1.1047017798074540e+02 -2.7622195109041627e+01 -1.7106972908159221e+02
23 1.8254515612066885e+02 1.0874225091685935e+02 -5.5558584096022528e+01
24 3.7139490938880684e+01 -2.1182968679989389e+02 1.1239472278345924e+02
25 -1.5173442669154963e+02 2.2482896227152501e+01 -1.2683235954885029e+02
26 1.1404997762743471e+02 1.8910942097520967e+02 1.3865307057956501e+01
27 5.1263700969024825e+01 -2.2708329767472884e+02 9.0733209359745530e+01
28 -1.8280634435959598e+02 7.6676771027308675e+01 -1.2320543486529729e+02
29 1.3193901693998819e+02 1.5040612832512986e+02 3.2448964935598738e+01
run_vdwl: 719.395943067584
run_coul: 262.577357625246
run_stress: ! |2-
2.1439469903049130e+03 2.1388099416476502e+03 4.3901771762143671e+03 -7.2215136136852652e+02 4.3981220891989977e+01 6.3726346095247902e+02
run_forces: ! |2
1 -1.9342111296614632e+01 2.6536048036936916e+02 3.2628113020689460e+02
2 1.5478381002242270e+02 1.2483653341336152e+02 -1.8332859341112297e+02
3 -1.3348486669886435e+02 -3.7921582819403795e+02 -1.4287155661999228e+02
4 -8.1288301070929982e+00 2.0080316198654273e+00 -5.9722562656827858e+00
5 -3.2351829753164845e+00 -3.7719427860922665e+00 1.2190138978995325e+01
6 -8.0768848311420356e+02 9.2016491680294996e+02 1.0274658369925041e+03
7 5.6698550383493917e+01 -3.1122940570534678e+02 -1.5733988978986536e+03
8 1.3387241605110836e+02 -9.8275697925936129e+01 3.8773060932891792e+02
9 7.8389121495727082e+01 7.8858365413426057e+01 3.4347185476758511e+02
10 5.2128680605857573e+02 -5.9933944295277558e+02 -1.8148565911030960e+02
11 -3.0663895518130402e+00 -5.1690166614639725e+00 -1.0127704831021171e+01
12 1.9218490979542565e+01 1.0175625089829989e+01 -6.2912885237383334e+00
13 8.3443094714464650e+00 -3.3361880724739623e+00 -3.2980152351128239e-01
14 -4.0925411684752673e+00 9.7261482089301243e-01 -9.2160488176079518e+00
15 4.0396689631175081e-01 8.8125643989717197e+00 2.0895512608739368e+00
16 4.3558458306026108e+02 -3.1347365130054965e+02 -1.1153604445579856e+03
17 -4.2831293616595980e+02 3.0256033131579363e+02 1.1274168049543377e+03
18 -3.0240289244505925e-01 1.7692205043557692e+00 2.4421829464376694e+00
19 -2.6549690010635465e+00 -3.5598277436632562e+00 -6.9536112330149602e-01
20 2.2933819335528716e+00 1.6713255394851048e+00 7.9301163390346582e-02
21 -7.1399138479900728e+01 -7.8808617837125738e+01 2.2288288096726535e+02
22 -1.0872540509179575e+02 -2.7364445523270156e+01 -1.6789056923341974e+02
23 1.7970587875020576e+02 1.0659054948727307e+02 -5.4485902397030543e+01
24 3.8719492068991073e+01 -2.1018768384060851e+02 1.1276643199107306e+02
25 -1.5234502496218383e+02 2.2328379592897981e+01 -1.2741458364942766e+02
26 1.1307896673604499e+02 1.8762340967163530e+02 1.4075792400442774e+01
27 5.0253213702344411e+01 -2.2292638222448988e+02 8.8474597952361989e+01
28 -1.7928804250876811e+02 7.5155358290636585e+01 -1.2061205300179266e+02
29 1.2943333640446872e+02 1.4777042443708973e+02 3.2113607053518280e+01
...

99
unittest/force-styles/tests/mol-pair-lj_switch3_coulgauss_table.yaml Normal file
View File

@ -0,0 +1,99 @@
---
lammps_version: 10 Mar 2021
date_generated: Thu Apr 1 12:05:32 202
epsilon: 5e-13
prerequisites: ! |
atom full
pair lj/switch3/coulgauss/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/switch3/coulgauss/long 8.0 2.0
pair_coeff: ! |
1 1 0.02 2.5 1.0
2 2 0.005 1.0 0.7
2 4 0.005 0.5 0.7
3 3 0.02 3.2 1.3
4 4 0.015 3.1 1.2
5 5 0.015 3.1 1.2
extract: ! |
epsilon 2
sigma 2
gamma 2
cut_coul 0
natoms: 29
init_vdwl: 749.239201392283
init_coul: 262.631410551483
init_stress: ! |2-
2.1905446008358158e+03 2.1830788130354440e+03 4.6581902934947393e+03 -7.4288114980317005e+02 2.6990022323315568e+01 6.7591506205400140e+02
init_forces: ! |2
1 -2.2440986789065228e+01 2.6839510344190973e+02 3.3548778280211798e+02
2 1.6014525925595575e+02 1.2916401535280644e+02 -1.9007855755707530e+02
3 -1.3523588449321372e+02 -3.8701969643290909e+02 -1.4563951605577458e+02
4 -8.1626375642225835e+00 2.0129845605828729e+00 -5.9838235187927911e+00
5 -3.2509808748500135e+00 -3.8006487477814463e+00 1.2238094996907998e+01
6 -8.3272100512926681e+02 9.6240884941333036e+02 1.1512799862203640e+03
7 5.9109223148516158e+01 -3.3613343497406407e+02 -1.7166010203250210e+03
8 1.4374025301066052e+02 -1.0687979086260394e+02 3.9897084965667705e+02
9 8.0822100084645626e+01 8.1693083424499093e+01 3.5446319827945621e+02
10 5.3122611737361080e+02 -6.1057993046376589e+02 -1.8379536902952145e+02
11 -3.0599395914956227e+00 -5.2185576282473036e+00 -1.0179624244755713e+01
12 1.9237456510724858e+01 1.0181865558167726e+01 -6.1597946782797850e+00
13 8.3909904522091470e+00 -3.3718281778746344e+00 -3.3038108557256562e-01
14 -4.1292663075103953e+00 9.9336695410995779e-01 -9.3350056582436061e+00
15 4.2168780003223016e-01 8.7977952410479840e+00 2.0699996667940117e+00
16 4.6411046291217519e+02 -3.3264572037764498e+02 -1.1912223268528312e+03
17 -4.5697820745668372e+02 3.2194358895792664e+02 1.2030903912557251e+03
18 -2.9720916995537250e-01 1.7565528041526848e+00 2.4294595600637425e+00
19 -2.6658359770891962e+00 -3.5543374045750902e+00 -7.0028189781643846e-01
20 2.3030721439983917e+00 1.6788097920639553e+00 8.8716903513438167e-02
21 -7.2491063802446362e+01 -8.0704358127081790e+01 2.2713112533044830e+02
22 -1.1047018068190837e+02 -2.7622196765220032e+01 -1.7106973071745716e+02
23 1.8254515931328083e+02 1.0874225209184637e+02 -5.5558583211276250e+01
24 3.7139491235265282e+01 -2.1182968640787311e+02 1.1239472233677957e+02
25 -1.5173442866720330e+02 2.2482894929853938e+01 -1.2683236039424271e+02
26 1.1404997991795076e+02 1.8910942242955088e+02 1.3865308691923977e+01
27 5.1263700853661504e+01 -2.2708329750901160e+02 9.0733209165823396e+01
28 -1.8280634707113845e+02 7.6676770092406045e+01 -1.2320543608135794e+02
29 1.3193901956336219e+02 1.5040612883439849e+02 3.2448966441423750e+01
run_vdwl: 719.3959430344
run_coul: 262.577390407319
run_stress: ! |2-
2.1439470065972137e+03 2.1388099427650550e+03 4.3901771876285757e+03 -7.2215135528838152e+02 4.3981227731157169e+01 6.3726346514781233e+02
run_forces: ! |2
1 -1.9342112777764044e+01 2.6536047986408227e+02 3.2628112882188066e+02
2 1.5478380987853197e+02 1.2483653254176838e+02 -1.8332859191802055e+02
3 -1.3348486656752218e+02 -3.7921582829992821e+02 -1.4287155674732023e+02
4 -8.1288300595478145e+00 2.0080320707984289e+00 -5.9722560784187575e+00
5 -3.2351826602132863e+00 -3.7719418655198664e+00 1.2190139134122882e+01
6 -8.0768848338103430e+02 9.2016491733383600e+02 1.0274658351618857e+03
7 5.6698550307468736e+01 -3.1122940556308856e+02 -1.5733989002062301e+03
8 1.3387241574644310e+02 -9.8275698627583083e+01 3.8773061254696188e+02
9 7.8389123166777367e+01 7.8858364582844956e+01 3.4347185682031875e+02
10 5.2128680625044581e+02 -5.9933944258147972e+02 -1.8148565985727146e+02
11 -3.0663897393660062e+00 -5.1690158790311020e+00 -1.0127704822035417e+01
12 1.9218491178640956e+01 1.0175625315025894e+01 -6.2912900026938683e+00
13 8.3443096072761875e+00 -3.3361882591914980e+00 -3.2980142478029900e-01
14 -4.0925412507338894e+00 9.7261457606495283e-01 -9.2160486509597419e+00
15 4.0396659601733209e-01 8.8125640821770475e+00 2.0895518255992327e+00
16 4.3558458334132916e+02 -3.1347365174745744e+02 -1.1153604446371062e+03
17 -4.2831293628122177e+02 3.0256033223226825e+02 1.1274168046352991e+03
18 -3.0240272912362937e-01 1.7692204105371876e+00 2.4421821828695935e+00
19 -2.6549708608109603e+00 -3.5598291696654596e+00 -6.9536106786938656e-01
20 2.2933837220124476e+00 1.6713266856927325e+00 7.9302040608548133e-02
21 -7.1399139014949796e+01 -7.8808617040884513e+01 2.2288288163778361e+02
22 -1.0872540740988465e+02 -2.7364447046562592e+01 -1.6789057060588300e+02
23 1.7970588157677136e+02 1.0659055047797085e+02 -5.4485901626092641e+01
24 3.8719492028250940e+01 -2.1018768371930031e+02 1.1276643093423978e+02
25 -1.5234502685835807e+02 2.2328378412375191e+01 -1.2741458439419397e+02
26 1.1307896905891306e+02 1.8762341114219453e+02 1.4075794088855011e+01
27 5.0253213439313768e+01 -2.2292638208302930e+02 8.8474597770747309e+01
28 -1.7928804514846018e+02 7.5155357340410589e+01 -1.2061205423392185e+02
29 1.2943333884079848e+02 1.4777042481467481e+02 3.2113608671625300e+01
...

99
unittest/force-styles/tests/mol-pair-mm3_switch3_coulgauss_long.yaml Normal file
View File

@ -0,0 +1,99 @@
---
lammps_version: 10 Mar 2021
date_generated: Thu Apr 1 12:40:49 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair mm3/switch3/coulgauss/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: mm3/switch3/coulgauss/long 8.0 2.0
pair_coeff: ! |
1 1 0.02 2.5 1.0
2 2 0.005 1.0 0.7
2 4 0.005 0.5 0.7
3 3 0.02 3.2 1.3
4 4 0.015 3.1 1.2
5 5 0.015 3.1 1.2
extract: ! |
epsilon 2
sigma 2
gamma 2
cut_coul 0
natoms: 29
init_vdwl: 38.1287498820824
init_coul: 262.63137433058
init_stress: ! |-
-9.1891442318066098e+01 -1.3287972066289731e+02 -3.2601698046780012e+02 3.0074181349476991e+01 -4.6650805915669622e+00 -8.2199038214680613e+01
init_forces: ! |2
1 2.0409906927303840e+00 -1.8543276343677643e+01 -3.5869856577020748e+01
2 -1.8468129335667530e+01 -1.7027855689261912e+01 2.0713359151753043e+01
3 1.0001881298085964e+01 5.9235891506906007e+01 2.4372336208613245e+01
4 -4.5761624241138597e+00 -9.8945397153998949e-01 -3.3785801701857485e+00
5 -3.6934402656902114e+00 -4.0696606560869748e+00 3.8826787260480975e+00
6 7.6754814037515942e+01 -9.5808744511121716e+01 -9.3227045949147495e+01
7 -2.1177649780159676e+01 2.8793163914062454e+01 1.2529350681895039e+02
8 -2.1450096176689623e+01 1.0356391751725083e+01 -2.8955420955058667e+01
9 -8.2497939748793154e+00 -1.3077027567751550e+01 -3.6173491871315754e+01
10 -5.3511691146997535e+01 6.0900974965221437e+01 1.8391821307129032e+01
11 -1.3170240621133327e+00 -3.2364695484525727e+00 -4.4029422841407655e+00
12 2.5797191091185894e+01 -7.5496414014335278e-01 -2.6346161145571760e+00
13 3.3781782842360095e+00 -7.7635850626588521e-01 -6.1835215466770443e-01
14 -2.5357285341105120e-02 9.3547318559063564e-01 -4.9468893910982210e+00
15 4.2707742121454375e+00 4.7941154645598454e+00 -1.2015244265327498e+00
16 -3.6573746563916743e+01 1.8565541369425805e+01 1.1446966549457964e+02
17 4.3913383545862132e+01 -3.3849656320211224e+01 -9.5337593733730870e+01
18 2.6570097579579910e+00 6.2826343323709564e+00 -1.0356872257658154e+00
19 -2.6993382209993975e+00 -3.5969189205658059e+00 -6.8072388138355555e-01
20 2.3243788182239480e+00 1.6918048474772680e+00 1.0886178998340870e-01
21 8.8572294982176594e+00 1.1602893199785523e+01 -3.0057630309158139e+01
22 1.2429506519553414e+01 2.1605554971279792e+00 2.1808499086967526e+01
23 -2.1432721217228789e+01 -1.3678275101206289e+01 8.4081109687741140e+00
24 -3.9016922943010681e+00 2.9074424568745080e+01 -1.3996421656066522e+01
25 1.7462841196067998e+01 -4.6818042132561875e+00 1.5548837958928004e+01
26 -1.2984517260341663e+01 -2.4211628682033979e+01 -4.8885242451183231e-01
27 -7.1989693245110757e+00 3.0862600015720503e+01 -1.2113492397573609e+01
28 2.1728885747832702e+01 -1.1241487657358419e+01 1.5185683466068600e+01
29 -1.4356735366664552e+01 -1.9712882789785066e+01 -3.0642394558798047e+00
run_vdwl: 37.7351028273436
run_coul: 262.634961661768
run_stress: ! |-
-9.3272108018189712e+01 -1.3382217126586661e+02 -3.2672293936615591e+02 2.9759545957029179e+01 -4.9209094100413031e+00 -8.2642487904188499e+01
run_forces: ! |2
1 2.0020649788635687e+00 -1.8597539511786593e+01 -3.5898845980394640e+01
2 -1.8527112215088330e+01 -1.7111766426267462e+01 2.0691354848190322e+01
3 1.0099460867786970e+01 5.9365750003142132e+01 2.4423492212473526e+01
4 -4.5756546931309785e+00 -9.8171265309239830e-01 -3.3833947541955820e+00
5 -3.6935770918861186e+00 -4.0701905608402482e+00 3.8892344342573999e+00
6 7.6571694717448139e+01 -9.5745009991872053e+01 -9.3149401161723290e+01
7 -2.1146519945476555e+01 2.8805358955193604e+01 1.2508940744689353e+02
8 -2.1038405837727929e+01 9.9856756739362105e+00 -2.8916679506818486e+01
9 -8.2725059756602182e+00 -1.3032514603603040e+01 -3.6169609418536254e+01
10 -5.3760826931047106e+01 6.1170224214358463e+01 1.8495907821099792e+01
11 -1.3253792323264064e+00 -3.2541587509559888e+00 -4.4355038136226383e+00
12 2.5785718250683153e+01 -7.4878886859791716e-01 -2.6134474044331246e+00
13 3.3829109925579108e+00 -7.7854283145617098e-01 -6.1471416338880658e-01
14 -4.1269999117458912e-02 9.3253553809356449e-01 -4.9663548861610076e+00
15 4.2930245502032669e+00 4.8016878244809185e+00 -1.2067988554549580e+00
16 -3.6783956118288792e+01 1.8760442771705005e+01 1.1514035612976591e+02
17 4.4141165055486525e+01 -3.4054760176447999e+01 -9.5996384977569576e+01
18 2.6593312590300169e+00 6.2866044197349034e+00 -1.0406390620860617e+00
19 -2.6868912576483734e+00 -3.5919428389901107e+00 -6.7199629496476021e-01
20 2.3122559534773646e+00 1.6848231900639974e+00 1.0223174367536356e-01
21 9.0047861017105912e+00 1.1657532054221129e+01 -3.0300252008113389e+01
22 1.2602723597354565e+01 2.2333302149108087e+00 2.1993415039821400e+01
23 -2.1752703090839589e+01 -1.3807398281546009e+01 8.4647717981317978e+00
24 -4.1597044706741348e+00 2.9600068810024190e+01 -1.4377966609809059e+01
25 1.8008123772533907e+01 -4.7255601865067156e+00 1.6011744232774660e+01
26 -1.3270414090792938e+01 -2.4692000422804888e+01 -5.6774111520305048e-01
27 -7.3472295182173077e+00 3.1133794558171346e+01 -1.2191686027733443e+01
28 2.2002916813161221e+01 -1.1345147346836630e+01 1.5336216642368582e+01
29 -1.4484026442375008e+01 -1.9880794776432037e+01 -3.1367163092441239e+00
...

99
unittest/force-styles/tests/mol-pair-mm3_switch3_coulgauss_table.yaml Normal file
View File

@ -0,0 +1,99 @@
---
lammps_version: 10 Mar 2021
date_generated: Thu Apr 1 12:40:49 202
epsilon: 5e-13
prerequisites: ! |
atom full
pair mm3/switch3/coulgauss/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: mm3/switch3/coulgauss/long 8.0 2.0
pair_coeff: ! |
1 1 0.02 2.5 1.0
2 2 0.005 1.0 0.7
2 4 0.005 0.5 0.7
3 3 0.02 3.2 1.3
4 4 0.015 3.1 1.2
5 5 0.015 3.1 1.2
extract: ! |
epsilon 2
sigma 2
gamma 2
cut_coul 0
natoms: 29
init_vdwl: 38.1287498820824
init_coul: 262.631410551483
init_stress: ! |-
-9.1891422055344222e+01 -1.3287971490682878e+02 -3.2601696704317601e+02 3.0074184644070325e+01 -4.6650710964193243e+00 -8.2199034124021594e+01
init_forces: ! |2
1 2.0409891887601410e+00 -1.8543276766039128e+01 -3.5869858368636784e+01
2 -1.8468129835801221e+01 -1.7027856421838862e+01 2.0713360489903284e+01
3 1.0001881406750512e+01 5.9235891391581845e+01 2.4372336084088403e+01
4 -4.5761624275299884e+00 -9.8945350885057237e-01 -3.3785799799517919e+00
5 -3.6934400978815565e+00 -4.0696597085993824e+00 3.8826789611765924e+00
6 7.6754813581654659e+01 -9.5808743568025008e+01 -9.3227047744836440e+01
7 -2.1177650577773125e+01 2.8793163867818368e+01 1.2529350475732382e+02
8 -2.1450096906263081e+01 1.0356391487008732e+01 -2.8955418913514073e+01
9 -8.2497921762950064e+00 -1.3077028158654645e+01 -3.6173489972491325e+01
10 -5.3511691030159355e+01 6.0900975401823587e+01 1.8391820698964121e+01
11 -1.3170241765068751e+00 -3.2364688471564778e+00 -4.4029421800959856e+00
12 2.5797191259942942e+01 -7.5496408222462352e-01 -2.6346170181534139e+00
13 3.3781783640778875e+00 -7.7635863919210357e-01 -6.1835202435311720e-01
14 -2.5357429751907436e-02 9.3547306506041328e-01 -4.9468892490621892e+00
15 4.2707741612200945e+00 4.7941151727292111e+00 -1.2015238312568339e+00
16 -3.6573745369001358e+01 1.8565540172135101e+01 1.1446966581907569e+02
17 4.3913383313135455e+01 -3.3849656059945403e+01 -9.5337593796166914e+01
18 2.6570103088653938e+00 6.2826342874977836e+00 -1.0356880920834588e+00
19 -2.6993402231458812e+00 -3.5969203390445723e+00 -6.8072401315458542e-01
20 2.3243806398348510e+00 1.6918060433951427e+00 1.0886287880838207e-01
21 8.8572291262962786e+00 1.1602893764611768e+01 -3.0057629738908702e+01
22 1.2429503818390431e+01 2.1605538409495715e+00 2.1808497451102578e+01
23 -2.1432718024616804e+01 -1.3678273926219282e+01 8.4081118535203938e+00
24 -3.9016919979164766e+00 2.9074424960765882e+01 -1.3996422102746218e+01
25 1.7462839220414320e+01 -4.6818055105547502e+00 1.5548837113535589e+01
26 -1.2984514969825625e+01 -2.4211627227692777e+01 -4.8885079054435532e-01
27 -7.1989694398744213e+00 3.0862600181437756e+01 -1.2113492591495778e+01
28 2.1728883036290242e+01 -1.1241488592261051e+01 1.5185682250007966e+01
29 -1.4356732743290538e+01 -1.9712882280516450e+01 -3.0642379500547996e+00
run_vdwl: 37.735102831577
run_coul: 262.634996567417
run_stress: ! |-
-9.3272087816450096e+01 -1.3382216892660497e+02 -3.2672292496064199e+02 2.9759550012391575e+01 -4.9209020012813669e+00 -8.2642482482441096e+01
run_forces: ! |2
1 2.0020633315697571e+00 -1.8597540312576371e+01 -3.5898847150887825e+01
2 -1.8527112685977595e+01 -1.7111767435468980e+01 2.0691356245503808e+01
3 1.0099461000123771e+01 5.9365749899001820e+01 2.4423492074447349e+01
4 -4.5756545930134305e+00 -9.8171217238369679e-01 -3.3833945796207656e+00
5 -3.6935769629718820e+00 -4.0701894718259650e+00 3.8892346120926988e+00
6 7.6571693742405060e+01 -9.5745009619986718e+01 -9.3149402824851791e+01
7 -2.1146520723115522e+01 2.8805359357005347e+01 1.2508940510400312e+02
8 -2.1038406658511651e+01 9.9856753020536395e+00 -2.8916677199745425e+01
9 -8.2725040661224440e+00 -1.3032515389877304e+01 -3.6169607187530971e+01
10 -5.3760826866916233e+01 6.1170224662661617e+01 1.8495907188455345e+01
11 -1.3253793686585611e+00 -3.2541579724226799e+00 -4.4355037885599886e+00
12 2.5785718921609639e+01 -7.4878876652861359e-01 -2.6134482478760357e+00
13 3.3829110641517599e+00 -7.7854300168776425e-01 -6.1471395974905052e-01
14 -4.1270221660368221e-02 9.3253524130353482e-01 -4.9663546372704301e+00
15 4.2930244204525003e+00 4.8016875903370053e+00 -1.2067983339497499e+00
16 -3.6783955303667234e+01 1.8760441796324653e+01 1.1514035663250905e+02
17 4.4141164796979076e+01 -3.4054759175778408e+01 -9.5996385613193283e+01
18 2.6593320216432965e+00 6.2866046080770897e+00 -1.0406402388907743e+00
19 -2.6868932719674365e+00 -3.5919446222505456e+00 -6.7199643833073341e-01
20 2.3122579672731871e+00 1.6848245740968735e+00 1.0223265461108680e-01
21 9.0047857933168434e+00 1.1657532538116142e+01 -3.0300251561127794e+01
22 1.2602721079420199e+01 2.2333285795234898e+00 2.1993413545558095e+01
23 -2.1752700027690018e+01 -1.3807397168507773e+01 8.4647725463156984e+00
24 -4.1597043845955195e+00 2.9600069115788433e+01 -1.4377967328816560e+01
25 1.8008122136440438e+01 -4.7255613901672264e+00 1.6011743726111732e+01
26 -1.3270411937489305e+01 -2.4691999045812377e+01 -5.6773953378636655e-01
27 -7.3472299042491755e+00 3.1133794605717583e+01 -1.2191686159483819e+01
28 2.2002914561082278e+01 -1.1345148097691201e+01 1.5336215539418586e+01
29 -1.4484023859861420e+01 -1.9880794227041598e+01 -3.1367150853552728e+00
...

31
unittest/force-styles/tests/mol-pair-morse.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:19 202
lammps_version: 10 Mar 2021
date_generated: Fri Apr 2 15:27:01 202
epsilon: 5e-14
prerequisites: ! |
atom full
@ -9,17 +9,22 @@ pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: morse 8.0
pair_coeff: ! "1 1 0.0202798941614106 2.78203488021395 2.725417159299 \n1 2 0.0101167811264648
3.9793050302425 1.90749569018897 \n1 3 0.0202934330695928 2.43948720203264 3.10711749999622
\n1 4 0.0175731334238374 2.48316585521317 3.05258880102438 \n1 5 0.0175731334238374
2.48316585521317 3.05258880102438 \n2 2 0.00503064360487288 6.98433077606902 1.08960295117864
\n2 3 0.0101296013842819 3.31380153807866 2.28919067558352 \n2 4 0.00497405122588691
14.0508902925745 0.544416409093563 \n2 5 0.00877114211614446 3.39491256196178 2.23466262511073
\n3 3 0.0203039874239943 2.17204344301477 3.48881895084762 \n3 4 0.0175825321440736
2.20660439192238 3.43428999287994 \n3 5 0.0175825321440736 2.20660439192238 3.43428999287994
\n4 4 0.0152259201379927 2.24227873774009 3.37976131582396 \n4 5 0.0152259201379927
2.24227873774009 3.37976131582396 \n5 5 0.0152259201379927 2.24227873774009 3.37976131582396
\n"
pair_coeff: ! |
1 1 0.0202798941614106 2.78203488021395 2.725417159299
1 2 0.0101167811264648 3.9793050302425 1.90749569018897
1 3 0.0202934330695928 2.43948720203264 3.10711749999622
1 4 0.0175731334238374 2.48316585521317 3.05258880102438
1 5 0.0175731334238374 2.48316585521317 3.05258880102438
2 2 0.00503064360487288 6.98433077606902 1.08960295117864
2 3 0.0101296013842819 3.31380153807866 2.28919067558352
2 4 0.00497405122588691 14.0508902925745 0.544416409093563
2 5 0.00877114211614446 3.39491256196178 2.23466262511073
3 3 0.0203039874239943 2.17204344301477 3.48881895084762
3 4 0.0175825321440736 2.20660439192238 3.43428999287994
3 5 0.0175825321440736 2.20660439192238 3.43428999287994
4 4 0.0152259201379927 2.24227873774009 3.37976131582396
4 5 0.0152259201379927 2.24227873774009 3.37976131582396
5 5 0.0152259201379927 2.24227873774009 3.37976131582396
extract: ! |
d0 2
r0 2

31
unittest/force-styles/tests/mol-pair-morse_smooth_linear.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:19 202
lammps_version: 10 Mar 2021
date_generated: Fri Apr 2 15:27:01 202
epsilon: 5e-14
prerequisites: ! |
atom full
@ -9,17 +9,22 @@ pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: morse/smooth/linear 8.0
pair_coeff: ! "1 1 0.0202798941614106 2.78203488021395 2.725417159299 \n1 2 0.0101167811264648
3.9793050302425 1.90749569018897 \n1 3 0.0202934330695928 2.43948720203264 3.10711749999622
\n1 4 0.0175731334238374 2.48316585521317 3.05258880102438 \n1 5 0.0175731334238374
2.48316585521317 3.05258880102438 \n2 2 0.00503064360487288 6.98433077606902 1.08960295117864
\n2 3 0.0101296013842819 3.31380153807866 2.28919067558352 \n2 4 0.00497405122588691
14.0508902925745 0.544416409093563 \n2 5 0.00877114211614446 3.39491256196178 2.23466262511073
\n3 3 0.0203039874239943 2.17204344301477 3.48881895084762 \n3 4 0.0175825321440736
2.20660439192238 3.43428999287994 \n3 5 0.0175825321440736 2.20660439192238 3.43428999287994
\n4 4 0.0152259201379927 2.24227873774009 3.37976131582396 \n4 5 0.0152259201379927
2.24227873774009 3.37976131582396 \n5 5 0.0152259201379927 2.24227873774009 3.37976131582396
\n"
pair_coeff: ! |
1 1 0.0202798941614106 2.78203488021395 2.725417159299
1 2 0.0101167811264648 3.9793050302425 1.90749569018897
1 3 0.0202934330695928 2.43948720203264 3.10711749999622
1 4 0.0175731334238374 2.48316585521317 3.05258880102438
1 5 0.0175731334238374 2.48316585521317 3.05258880102438
2 2 0.00503064360487288 6.98433077606902 1.08960295117864
2 3 0.0101296013842819 3.31380153807866 2.28919067558352
2 4 0.00497405122588691 14.0508902925745 0.544416409093563
2 5 0.00877114211614446 3.39491256196178 2.23466262511073
3 3 0.0203039874239943 2.17204344301477 3.48881895084762
3 4 0.0175825321440736 2.20660439192238 3.43428999287994
3 5 0.0175825321440736 2.20660439192238 3.43428999287994
4 4 0.0152259201379927 2.24227873774009 3.37976131582396
4 5 0.0152259201379927 2.24227873774009 3.37976131582396
5 5 0.0152259201379927 2.24227873774009 3.37976131582396
extract: ! |
d0 2
r0 2

16
unittest/formats/compressed_dump_test.h
View File

@ -45,14 +45,14 @@ public:
void enable_triclinic()
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("change_box all triclinic");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
}
void generate_dump(std::string dump_file, std::string dump_modify_options, int ntimesteps)
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command(fmt::format("dump id all {} 1 {}", dump_style, dump_file));
if (!dump_modify_options.empty()) {
@ -60,7 +60,7 @@ public:
}
command(fmt::format("run {}", ntimesteps));
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
}
void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file,
@ -76,7 +76,7 @@ public:
std::string text_modify_options, std::string compressed_modify_options,
int ntimesteps)
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command(fmt::format("dump id0 all {} 1 {} {}", dump_style, text_file, text_options));
command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_file, compressed_options));
@ -89,17 +89,17 @@ public:
}
command(fmt::format("run {}", ntimesteps));
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
}
std::string convert_compressed_to_text(std::string compressed_file)
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.'));
std::string cmdline =
fmt::format("{} -d -c {} > {}", COMPRESS_BINARY, compressed_file, converted_file);
system(cmdline.c_str());
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
return converted_file;
}
};

300
unittest/formats/test_atom_styles.cpp
View File

File diff suppressed because it is too large Load Diff

36
unittest/formats/test_dump_atom.cpp
View File

@ -32,14 +32,14 @@ class DumpAtomTest : public MeltTest {
public:
void enable_triclinic()
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("change_box all triclinic");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
}
void generate_dump(std::string dump_file, std::string dump_modify_options, int ntimesteps)
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command(fmt::format("dump id all {} 1 {}", dump_style, dump_file));
if (!dump_modify_options.empty()) {
@ -47,13 +47,13 @@ public:
}
command(fmt::format("run {}", ntimesteps));
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
}
void generate_text_and_binary_dump(std::string text_file, std::string binary_file,
std::string dump_modify_options, int ntimesteps)
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command(fmt::format("dump id0 all {} 1 {}", dump_style, text_file));
command(fmt::format("dump id1 all {} 1 {}", dump_style, binary_file));
@ -63,15 +63,15 @@ public:
}
command(fmt::format("run {}", ntimesteps));
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
}
std::string convert_binary_to_text(std::string binary_file)
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
std::string cmdline = fmt::format("{} {}", BINARY2TXT_BINARY, binary_file);
system(cmdline.c_str());
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
return fmt::format("{}.txt", binary_file);
}
};
@ -504,27 +504,27 @@ TEST_F(DumpAtomTest, per_processor_multi_file_run1)
TEST_F(DumpAtomTest, dump_modify_scale_invalid)
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("dump id all atom 1 dump.txt");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
TEST_FAILURE(".*Illegal dump_modify command.*", command("dump_modify id scale true"););
}
TEST_F(DumpAtomTest, dump_modify_image_invalid)
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("dump id all atom 1 dump.txt");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
TEST_FAILURE(".*Illegal dump_modify command.*", command("dump_modify id image true"););
}
TEST_F(DumpAtomTest, dump_modify_invalid)
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("dump id all atom 1 dump.txt");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
TEST_FAILURE(".*Illegal dump_modify command.*", command("dump_modify id true"););
}
@ -534,12 +534,12 @@ TEST_F(DumpAtomTest, write_dump)
auto reference = "dump_ref_run0.melt";
auto dump_file = "write_dump_atom_run0.melt";
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command(fmt::format("dump id all atom 1 {}", reference));
command("dump_modify id scale no units yes");
command("run 0");
command("write_dump all atom write_dump_atom_run*.melt modify scale no units yes");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
ASSERT_FILE_EXISTS(reference);
ASSERT_FILE_EXISTS(dump_file);
@ -556,12 +556,12 @@ TEST_F(DumpAtomTest, binary_write_dump)
auto reference = "dump_run0.melt.bin";
auto dump_file = "write_dump_atom_run0_p0.melt.bin";
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command(fmt::format("dump id all atom 1 {}", reference));
command("dump_modify id scale no units yes");
command("run 0");
command("write_dump all atom write_dump_atom_run*_p%.melt.bin modify scale no units yes");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
ASSERT_FILE_EXISTS(reference);
ASSERT_FILE_EXISTS(dump_file);

8
unittest/formats/test_dump_atom_compressed.cpp
View File

@ -340,9 +340,9 @@ TEST_F(DumpAtomCompressTest, compressed_modify_bad_param)
{
if (compression_style != "atom/gz") GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_dump_filename("modify_bad_param_run0_*.melt")));
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*",
command("dump_modify id1 compression_level 12");
@ -353,9 +353,9 @@ TEST_F(DumpAtomCompressTest, compressed_modify_multi_bad_param)
{
if (compression_style != "atom/gz") GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_dump_filename("modify_multi_bad_param_run0_*.melt")));
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*",
command("dump_modify id1 pad 3 compression_level 12");

8
unittest/formats/test_dump_cfg.cpp
View File

@ -30,7 +30,7 @@ public:
void generate_dump(std::string dump_file, std::string fields, std::string dump_modify_options,
int ntimesteps)
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command(fmt::format("dump id all {} 1 {} {}", dump_style, dump_file, fields));
if (!dump_modify_options.empty()) {
@ -38,7 +38,7 @@ public:
}
command(fmt::format("run {}", ntimesteps));
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
}
};
@ -54,9 +54,9 @@ TEST_F(DumpCfgTest, require_multifile)
auto fields =
"mass type xs ys zs id proc procp1 x y z ix iy iz xu yu zu xsu ysu zsu vx vy vz fx fy fz";
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command(fmt::format("dump id all cfg 1 {} {}", dump_file, fields));
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
TEST_FAILURE(".*Dump cfg requires one snapshot per file.*", command("run 0"););
}

8
unittest/formats/test_dump_cfg_compressed.cpp
View File

@ -230,9 +230,9 @@ TEST_F(DumpCfgCompressTest, compressed_modify_bad_param)
if (compression_style != "cfg/gz") GTEST_SKIP();
auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_dump_filename("modify_bad_param_run0_*.melt.cfg"), fields));
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*",
command("dump_modify id1 compression_level 12");
@ -244,9 +244,9 @@ TEST_F(DumpCfgCompressTest, compressed_modify_multi_bad_param)
if (compression_style != "cfg/gz") GTEST_SKIP();
auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_dump_filename("modify_multi_bad_param_run0_*.melt.cfg"), fields));
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*",
command("dump_modify id1 pad 3 compression_level 12");

32
unittest/formats/test_dump_custom.cpp
View File

@ -30,15 +30,15 @@ class DumpCustomTest : public MeltTest {
public:
void enable_triclinic()
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("change_box all triclinic");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
}
void generate_dump(std::string dump_file, std::string fields, std::string dump_modify_options,
int ntimesteps)
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command(fmt::format("dump id all {} 1 {} {}", dump_style, dump_file, fields));
if (!dump_modify_options.empty()) {
@ -46,14 +46,14 @@ public:
}
command(fmt::format("run {}", ntimesteps));
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
}
void generate_text_and_binary_dump(std::string text_file, std::string binary_file,
std::string fields, std::string dump_modify_options,
int ntimesteps)
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command(fmt::format("dump id0 all {} 1 {} {}", dump_style, text_file, fields));
command(fmt::format("dump id1 all {} 1 {} {}", dump_style, binary_file, fields));
@ -63,15 +63,15 @@ public:
}
command(fmt::format("run {}", ntimesteps));
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
}
std::string convert_binary_to_text(std::string binary_file)
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
std::string cmdline = fmt::format("{} {}", BINARY2TXT_BINARY, binary_file);
system(cmdline.c_str());
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
return fmt::format("{}.txt", binary_file);
}
};
@ -113,9 +113,9 @@ TEST_F(DumpCustomTest, thresh_run0)
TEST_F(DumpCustomTest, compute_run0)
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("compute comp all property/atom x y z");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
auto dump_file = "dump_custom_compute_run0.melt";
auto fields = "id type x y z c_comp[1] c_comp[2] c_comp[3]";
@ -134,9 +134,9 @@ TEST_F(DumpCustomTest, compute_run0)
TEST_F(DumpCustomTest, fix_run0)
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("fix numdiff all numdiff 1 0.0001");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
auto dump_file = "dump_custom_compute_run0.melt";
auto fields = "id x y z f_numdiff[1] f_numdiff[2] f_numdiff[3]";
@ -155,10 +155,10 @@ TEST_F(DumpCustomTest, fix_run0)
TEST_F(DumpCustomTest, custom_run0)
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("fix prop all property/atom i_flag1 d_flag2");
command("compute 1 all property/atom i_flag1 d_flag2");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
auto dump_file = "dump_custom_custom_run0.melt";
auto fields = "id x y z i_flag1 d_flag2";
@ -242,10 +242,10 @@ TEST_F(DumpCustomTest, binary_triclinic_run1)
TEST_F(DumpCustomTest, with_variable_run1)
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("compute 1 all property/atom proc");
command("variable p atom (c_1%10)+1");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
auto dump_file = "dump_custom_with_variable_run1.melt";
auto fields = "id type x y z v_p";

12
unittest/formats/test_dump_local_compressed.cpp
View File

@ -31,9 +31,9 @@ public:
void SetUp() override {
CompressedDumpTest::SetUp();
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("compute comp all pair/local dist eng");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
}
};
@ -205,9 +205,9 @@ TEST_F(DumpLocalCompressTest, compressed_modify_bad_param)
auto fields = "index c_comp[1]";
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_dump_filename("modify_bad_param_run0_*.melt.local"), fields));
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*",
command("dump_modify id1 compression_level 12");
@ -220,9 +220,9 @@ TEST_F(DumpLocalCompressTest, compressed_modify_multi_bad_param)
auto fields = "index c_comp[1]";
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_dump_filename("modify_multi_bad_param_run0_*.melt.local"), fields));
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*",
command("dump_modify id1 pad 3 compression_level 12");

8
unittest/formats/test_dump_xyz_compressed.cpp
View File

@ -191,9 +191,9 @@ TEST_F(DumpXYZCompressTest, compressed_modify_bad_param)
{
if (compression_style != "xyz/gz") GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_dump_filename("modify_bad_param_run0_*.melt.xyz")));
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*",
command("dump_modify id1 compression_level 12");
@ -204,9 +204,9 @@ TEST_F(DumpXYZCompressTest, compressed_modify_multi_bad_param)
{
if (compression_style != "xyz/gz") GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_dump_filename("modify_multi_bad_param_run0_*.melt.xyz")));
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*",
command("dump_modify id1 pad 3 compression_level 12");

44
unittest/formats/test_eim_potential_file_reader.cpp
View File

@ -18,6 +18,7 @@
#include "utils.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/core.h"
#include <cstring>
#include <mpi.h>
@ -28,28 +29,23 @@ using utils::split_words;
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
class EIMPotentialFileReaderTest : public ::testing::Test {
class EIMPotentialFileReaderTest : public LAMMPSTest {
protected:
LAMMPS *lmp;
PairEIM::Setfl setfl;
static const int nelements = 9;
void SetUp() override
{
const char *args[] = {
"PotentialFileReaderTest", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
if (!verbose) ::testing::internal::CaptureStdout();
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
lmp->input->one("units metal");
if (!verbose) ::testing::internal::GetCapturedStdout();
testbinary = "EIMPotentialFileReaderTest";
LAMMPSTest::SetUp();
ASSERT_NE(lmp, nullptr);
BEGIN_HIDE_OUTPUT();
command("units metal");
END_HIDE_OUTPUT();
// check if the prerequisite eim pair style is available
Info *info = new Info(lmp);
ASSERT_TRUE(info->has_style("pair", "eim"));
delete info;
int npair = nelements * (nelements + 1) / 2;
setfl.ielement = new int[nelements];
@ -99,17 +95,15 @@ protected:
delete[] setfl.rs;
delete[] setfl.tp;
if (!verbose) ::testing::internal::CaptureStdout();
delete lmp;
if (!verbose) ::testing::internal::GetCapturedStdout();
LAMMPSTest::TearDown();
}
};
TEST_F(EIMPotentialFileReaderTest, global_line)
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
EIMPotentialFileReader reader(lmp, "ffield.eim");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
reader.get_global(&setfl);
ASSERT_DOUBLE_EQ(setfl.division, 2.0);
@ -119,9 +113,9 @@ TEST_F(EIMPotentialFileReaderTest, global_line)
TEST_F(EIMPotentialFileReaderTest, element_line_sequential)
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
EIMPotentialFileReader reader(lmp, "ffield.eim");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
reader.get_element(&setfl, 0, "Li");
ASSERT_EQ(setfl.ielement[0], 3);
@ -144,9 +138,9 @@ TEST_F(EIMPotentialFileReaderTest, element_line_sequential)
TEST_F(EIMPotentialFileReaderTest, element_line_random)
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
EIMPotentialFileReader reader(lmp, "ffield.eim");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
reader.get_element(&setfl, 0, "Id");
ASSERT_EQ(setfl.ielement[0], 53);
@ -160,9 +154,9 @@ TEST_F(EIMPotentialFileReaderTest, element_line_random)
TEST_F(EIMPotentialFileReaderTest, pair_line)
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
EIMPotentialFileReader reader(lmp, "ffield.eim");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
reader.get_pair(&setfl, 0, "Li", "Li");
ASSERT_DOUBLE_EQ(setfl.rcutphiA[0], 6.0490e+00);
@ -183,9 +177,9 @@ TEST_F(EIMPotentialFileReaderTest, pair_line)
TEST_F(EIMPotentialFileReaderTest, pair_identical)
{
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
EIMPotentialFileReader reader(lmp, "ffield.eim");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
reader.get_pair(&setfl, 0, "Li", "Na");
reader.get_pair(&setfl, 1, "Na", "Li");

55
unittest/formats/test_file_operations.cpp
View File

@ -17,6 +17,7 @@
#include "utils.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/core.h"
#include <cstdio>
#include <mpi.h>
@ -31,43 +32,17 @@ using utils::sfgets;
using utils::sfread;
using utils::split_words;
#if defined(OMPI_MAJOR_VERSION)
const bool have_openmpi = true;
#else
const bool have_openmpi = false;
#endif
#define TEST_FAILURE(errmsg, ...) \
if (Info::has_exceptions()) { \
::testing::internal::CaptureStdout(); \
ASSERT_ANY_THROW({__VA_ARGS__}); \
auto mesg = ::testing::internal::GetCapturedStdout(); \
ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
} else { \
if (!have_openmpi) { \
::testing::internal::CaptureStdout(); \
ASSERT_DEATH({__VA_ARGS__}, ""); \
auto mesg = ::testing::internal::GetCapturedStdout(); \
ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
} \
}
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
class FileOperationsTest : public ::testing::Test {
class FileOperationsTest : public LAMMPSTest {
protected:
LAMMPS *lmp;
void SetUp() override
{
const char *args[] = {"FileOperationsTest", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
if (!verbose) ::testing::internal::CaptureStdout();
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
if (!verbose) ::testing::internal::GetCapturedStdout();
testbinary = "FileOperationsTest";
LAMMPSTest::SetUp();
ASSERT_NE(lmp, nullptr);
FILE *fp = fopen("safe_file_read_test.txt", "wb");
ASSERT_NE(fp, nullptr);
fputs("one line\n", fp);
@ -79,9 +54,7 @@ protected:
void TearDown() override
{
if (!verbose) ::testing::internal::CaptureStdout();
delete lmp;
if (!verbose) ::testing::internal::GetCapturedStdout();
LAMMPSTest::TearDown();
remove("safe_file_read_test.txt");
}
};
@ -154,15 +127,15 @@ TEST_F(FileOperationsTest, safe_fread)
TEST_F(FileOperationsTest, logmesg)
{
char buf[8];
::testing::internal::CaptureStdout();
lmp->input->one("echo none");
::testing::internal::GetCapturedStdout();
::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
command("echo none");
END_HIDE_OUTPUT();
BEGIN_CAPTURE_OUTPUT();
utils::logmesg(lmp, "one\n");
lmp->input->one("log test_logmesg.log");
command("log test_logmesg.log");
utils::logmesg(lmp, "two\n");
lmp->input->one("log none");
std::string out = ::testing::internal::GetCapturedStdout();
command("log none");
std::string out = END_CAPTURE_OUTPUT();
memset(buf, 0, 8);
FILE *fp = fopen("test_logmesg.log", "r");
fread(buf, 1, 8, fp);
@ -177,7 +150,7 @@ int main(int argc, char **argv)
MPI_Init(&argc, &argv);
::testing::InitGoogleMock(&argc, argv);
if (have_openmpi && !LAMMPS_NS::Info::has_exceptions())
if (Info::get_mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
std::cout << "Warning: using OpenMPI without exceptions. "
"Death tests will be skipped\n";

282
unittest/formats/test_image_flags.cpp
View File

@ -15,6 +15,7 @@
#include "input.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/core.h"
#include <cmath>
#include <cstring>
@ -28,41 +29,32 @@ using LAMMPS_NS::utils::split_words;
namespace LAMMPS_NS {
using ::testing::Eq;
class ImageFlagsTest : public ::testing::Test {
class ImageFlagsTest : public LAMMPSTest {
protected:
LAMMPS *lmp;
void SetUp() override
{
const char *args[] = {"ImageFlagsTest", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
if (!verbose) ::testing::internal::CaptureStdout();
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
if (!verbose) ::testing::internal::GetCapturedStdout();
testbinary = "ImageFlagsTest";
LAMMPSTest::SetUp();
ASSERT_NE(lmp, nullptr);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units real");
lmp->input->one("dimension 3");
lmp->input->one("region box block -2 2 -2 2 -2 2");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 single 0.0 0.0 0.0 units box");
lmp->input->one("create_atoms 1 single 1.9 -1.9 1.9999 units box");
lmp->input->one("pair_style zero 2.0");
lmp->input->one("pair_coeff * *");
lmp->input->one("mass * 1.0");
lmp->input->one("set atom 1 image -1 2 3");
lmp->input->one("set atom 2 image -2 1 -1");
lmp->input->one("write_data test_image_flags.data");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("units real");
command("dimension 3");
command("region box block -2 2 -2 2 -2 2");
command("create_box 1 box");
command("create_atoms 1 single 0.0 0.0 0.0 units box");
command("create_atoms 1 single 1.9 -1.9 1.9999 units box");
command("pair_style zero 2.0");
command("pair_coeff * *");
command("mass * 1.0");
command("set atom 1 image -1 2 3");
command("set atom 2 image -2 1 -1");
command("write_data test_image_flags.data");
END_HIDE_OUTPUT();
}
void TearDown() override
{
if (!verbose) ::testing::internal::CaptureStdout();
delete lmp;
if (!verbose) ::testing::internal::GetCapturedStdout();
LAMMPSTest::TearDown();
remove("test_image_flags.data");
}
};
@ -70,191 +62,191 @@ protected:
TEST_F(ImageFlagsTest, change_box)
{
auto image = lmp->atom->image;
int imx = (image[0] & IMGMASK) - IMGMAX;
int imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
int imz = (image[0] >> IMG2BITS) - IMGMAX;
int imx = (image[0] & IMGMASK) - IMGMAX;
int imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
int imz = (image[0] >> IMG2BITS) - IMGMAX;
ASSERT_EQ(imx, -1);
ASSERT_EQ(imy, 2);
ASSERT_EQ(imz, 3);
ASSERT_EQ(imx,-1);
ASSERT_EQ(imy,2);
ASSERT_EQ(imz,3);
imx = (image[1] & IMGMASK) - IMGMAX;
imy = (image[1] >> IMGBITS & IMGMASK) - IMGMAX;
imz = (image[1] >> IMG2BITS) - IMGMAX;
ASSERT_EQ(imx,-2);
ASSERT_EQ(imy,1);
ASSERT_EQ(imz,-1);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("change_box all boundary f p p");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(imx, -2);
ASSERT_EQ(imy, 1);
ASSERT_EQ(imz, -1);
BEGIN_HIDE_OUTPUT();
command("change_box all boundary f p p");
END_HIDE_OUTPUT();
image = lmp->atom->image;
imx = (image[0] & IMGMASK) - IMGMAX;
imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
imz = (image[0] >> IMG2BITS) - IMGMAX;
imx = (image[0] & IMGMASK) - IMGMAX;
imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
imz = (image[0] >> IMG2BITS) - IMGMAX;
ASSERT_EQ(imx,0);
ASSERT_EQ(imy,2);
ASSERT_EQ(imz,3);
ASSERT_EQ(imx, 0);
ASSERT_EQ(imy, 2);
ASSERT_EQ(imz, 3);
imx = (image[1] & IMGMASK) - IMGMAX;
imy = (image[1] >> IMGBITS & IMGMASK) - IMGMAX;
imz = (image[1] >> IMG2BITS) - IMGMAX;
ASSERT_EQ(imx,0);
ASSERT_EQ(imy,1);
ASSERT_EQ(imz,-1);
ASSERT_EQ(imx, 0);
ASSERT_EQ(imy, 1);
ASSERT_EQ(imz, -1);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("change_box all boundary f s p");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("change_box all boundary f s p");
END_HIDE_OUTPUT();
image = lmp->atom->image;
imx = (image[0] & IMGMASK) - IMGMAX;
imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
imz = (image[0] >> IMG2BITS) - IMGMAX;
imx = (image[0] & IMGMASK) - IMGMAX;
imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
imz = (image[0] >> IMG2BITS) - IMGMAX;
ASSERT_EQ(imx,0);
ASSERT_EQ(imy,0);
ASSERT_EQ(imz,3);
ASSERT_EQ(imx, 0);
ASSERT_EQ(imy, 0);
ASSERT_EQ(imz, 3);
imx = (image[1] & IMGMASK) - IMGMAX;
imy = (image[1] >> IMGBITS & IMGMASK) - IMGMAX;
imz = (image[1] >> IMG2BITS) - IMGMAX;
ASSERT_EQ(imx,0);
ASSERT_EQ(imy,0);
ASSERT_EQ(imz,-1);
ASSERT_EQ(imx, 0);
ASSERT_EQ(imy, 0);
ASSERT_EQ(imz, -1);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("change_box all boundary p p m");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("change_box all boundary p p m");
END_HIDE_OUTPUT();
image = lmp->atom->image;
imx = (image[0] & IMGMASK) - IMGMAX;
imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
imz = (image[0] >> IMG2BITS) - IMGMAX;
imx = (image[0] & IMGMASK) - IMGMAX;
imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
imz = (image[0] >> IMG2BITS) - IMGMAX;
ASSERT_EQ(imx,0);
ASSERT_EQ(imy,0);
ASSERT_EQ(imz,0);
ASSERT_EQ(imx, 0);
ASSERT_EQ(imy, 0);
ASSERT_EQ(imz, 0);
imx = (image[1] & IMGMASK) - IMGMAX;
imy = (image[1] >> IMGBITS & IMGMASK) - IMGMAX;
imz = (image[1] >> IMG2BITS) - IMGMAX;
ASSERT_EQ(imx,0);
ASSERT_EQ(imy,0);
ASSERT_EQ(imz,0);
ASSERT_EQ(imx, 0);
ASSERT_EQ(imy, 0);
ASSERT_EQ(imz, 0);
}
TEST_F(ImageFlagsTest, read_data)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("dimension 3");
lmp->input->one("boundary p p p");
lmp->input->one("pair_style zero 2.0");
lmp->input->one("read_data test_image_flags.data");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("clear");
command("units real");
command("dimension 3");
command("boundary p p p");
command("pair_style zero 2.0");
command("read_data test_image_flags.data");
END_HIDE_OUTPUT();
auto image = lmp->atom->image;
int imx = (image[0] & IMGMASK) - IMGMAX;
int imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
int imz = (image[0] >> IMG2BITS) - IMGMAX;
int imx = (image[0] & IMGMASK) - IMGMAX;
int imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
int imz = (image[0] >> IMG2BITS) - IMGMAX;
ASSERT_EQ(imx, -1);
ASSERT_EQ(imy, 2);
ASSERT_EQ(imz, 3);
ASSERT_EQ(imx,-1);
ASSERT_EQ(imy,2);
ASSERT_EQ(imz,3);
imx = (image[1] & IMGMASK) - IMGMAX;
imy = (image[1] >> IMGBITS & IMGMASK) - IMGMAX;
imz = (image[1] >> IMG2BITS) - IMGMAX;
ASSERT_EQ(imx,-2);
ASSERT_EQ(imy,1);
ASSERT_EQ(imz,-1);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("dimension 3");
lmp->input->one("boundary f p p");
lmp->input->one("pair_style zero 2.0");
lmp->input->one("read_data test_image_flags.data");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(imx, -2);
ASSERT_EQ(imy, 1);
ASSERT_EQ(imz, -1);
BEGIN_HIDE_OUTPUT();
command("clear");
command("units real");
command("dimension 3");
command("boundary f p p");
command("pair_style zero 2.0");
command("read_data test_image_flags.data");
END_HIDE_OUTPUT();
image = lmp->atom->image;
imx = (image[0] & IMGMASK) - IMGMAX;
imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
imz = (image[0] >> IMG2BITS) - IMGMAX;
imx = (image[0] & IMGMASK) - IMGMAX;
imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
imz = (image[0] >> IMG2BITS) - IMGMAX;
ASSERT_EQ(imx,0);
ASSERT_EQ(imy,2);
ASSERT_EQ(imz,3);
ASSERT_EQ(imx, 0);
ASSERT_EQ(imy, 2);
ASSERT_EQ(imz, 3);
imx = (image[1] & IMGMASK) - IMGMAX;
imy = (image[1] >> IMGBITS & IMGMASK) - IMGMAX;
imz = (image[1] >> IMG2BITS) - IMGMAX;
ASSERT_EQ(imx,0);
ASSERT_EQ(imy,1);
ASSERT_EQ(imz,-1);
ASSERT_EQ(imx, 0);
ASSERT_EQ(imy, 1);
ASSERT_EQ(imz, -1);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("dimension 3");
lmp->input->one("boundary p s p");
lmp->input->one("pair_style zero 2.0");
lmp->input->one("read_data test_image_flags.data");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("clear");
command("units real");
command("dimension 3");
command("boundary p s p");
command("pair_style zero 2.0");
command("read_data test_image_flags.data");
END_HIDE_OUTPUT();
image = lmp->atom->image;
imx = (image[0] & IMGMASK) - IMGMAX;
imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
imz = (image[0] >> IMG2BITS) - IMGMAX;
imx = (image[0] & IMGMASK) - IMGMAX;
imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
imz = (image[0] >> IMG2BITS) - IMGMAX;
ASSERT_EQ(imx,-1);
ASSERT_EQ(imy,0);
ASSERT_EQ(imz,3);
ASSERT_EQ(imx, -1);
ASSERT_EQ(imy, 0);
ASSERT_EQ(imz, 3);
imx = (image[1] & IMGMASK) - IMGMAX;
imy = (image[1] >> IMGBITS & IMGMASK) - IMGMAX;
imz = (image[1] >> IMG2BITS) - IMGMAX;
ASSERT_EQ(imx,-2);
ASSERT_EQ(imy,0);
ASSERT_EQ(imz,-1);
ASSERT_EQ(imx, -2);
ASSERT_EQ(imy, 0);
ASSERT_EQ(imz, -1);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("dimension 3");
lmp->input->one("boundary p p m");
lmp->input->one("pair_style zero 2.0");
lmp->input->one("read_data test_image_flags.data");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("clear");
command("units real");
command("dimension 3");
command("boundary p p m");
command("pair_style zero 2.0");
command("read_data test_image_flags.data");
END_HIDE_OUTPUT();
image = lmp->atom->image;
imx = (image[0] & IMGMASK) - IMGMAX;
imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
imz = (image[0] >> IMG2BITS) - IMGMAX;
imx = (image[0] & IMGMASK) - IMGMAX;
imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
imz = (image[0] >> IMG2BITS) - IMGMAX;
ASSERT_EQ(imx,-1);
ASSERT_EQ(imy,2);
ASSERT_EQ(imz,0);
ASSERT_EQ(imx, -1);
ASSERT_EQ(imy, 2);
ASSERT_EQ(imz, 0);
imx = (image[1] & IMGMASK) - IMGMAX;
imy = (image[1] >> IMGBITS & IMGMASK) - IMGMAX;
imz = (image[1] >> IMG2BITS) - IMGMAX;
ASSERT_EQ(imx,-2);
ASSERT_EQ(imy,1);
ASSERT_EQ(imz,0);
ASSERT_EQ(imx, -2);
ASSERT_EQ(imy, 1);
ASSERT_EQ(imz, 0);
}
} // namespace LAMMPS_NS

94
unittest/formats/test_molecule_file.cpp
View File

@ -19,6 +19,7 @@
#include "utils.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/core.h"
#include <cstdio>
#include <mpi.h>
@ -33,26 +34,6 @@ using utils::split_words;
#define test_name test_info_->name()
#if defined(OMPI_MAJOR_VERSION)
const bool have_openmpi = true;
#else
const bool have_openmpi = false;
#endif
#define TEST_FAILURE(errmsg, ...) \
if (Info::has_exceptions()) { \
::testing::internal::CaptureStdout(); \
ASSERT_ANY_THROW({__VA_ARGS__}); \
auto mesg = ::testing::internal::GetCapturedStdout(); \
ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
} else { \
if (!have_openmpi) { \
::testing::internal::CaptureStdout(); \
ASSERT_DEATH({__VA_ARGS__}, ""); \
auto mesg = ::testing::internal::GetCapturedStdout(); \
ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
} \
}
static void create_molecule_files()
{
@ -96,27 +77,21 @@ static void create_molecule_files()
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
class MoleculeFileTest : public ::testing::Test {
class MoleculeFileTest : public LAMMPSTest {
protected:
LAMMPS *lmp;
void SetUp() override
{
const char *args[] = {"MoleculeFileTest", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
if (!verbose) ::testing::internal::CaptureStdout();
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
create_molecule_files();
if (!verbose) ::testing::internal::GetCapturedStdout();
testbinary = "MoleculeFileTest";
LAMMPSTest::SetUp();
ASSERT_NE(lmp, nullptr);
BEGIN_HIDE_OUTPUT();
create_molecule_files();
END_HIDE_OUTPUT();
}
void TearDown() override
{
if (!verbose) ::testing::internal::CaptureStdout();
delete lmp;
if (!verbose) ::testing::internal::GetCapturedStdout();
LAMMPSTest::TearDown();
remove("h2o.mol");
remove("co2.mol");
}
@ -128,22 +103,21 @@ protected:
fputs(content.c_str(), fp);
fclose(fp);
lmp->input->one(fmt::format("molecule {} {} {}", name, file, args));
command(fmt::format("molecule {} {} {}", name, file, args));
remove(file.c_str());
}
};
TEST_F(MoleculeFileTest, nofile)
{
TEST_FAILURE(".*Cannot open molecule file nofile.mol.*",
lmp->input->one("molecule 1 nofile.mol"););
TEST_FAILURE(".*Cannot open molecule file nofile.mol.*", command("molecule 1 nofile.mol"););
}
TEST_F(MoleculeFileTest, badid)
{
TEST_FAILURE(".*Molecule template ID must have only "
"alphanumeric or underscore characters.*",
lmp->input->one("molecule @mol nofile.mol"););
command("molecule @mol nofile.mol"););
}
TEST_F(MoleculeFileTest, badargs)
@ -200,32 +174,29 @@ TEST_F(MoleculeFileTest, nospecial)
TEST_F(MoleculeFileTest, minimal)
{
::testing::internal::CaptureStdout();
BEGIN_CAPTURE_OUTPUT();
run_mol_cmd(test_name, "", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");
auto output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
auto output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, MatchesRegex(".*Read molecule template.*1 molecules.*1 atoms.*0 bonds.*"));
}
TEST_F(MoleculeFileTest, twomols)
{
::testing::internal::CaptureStdout();
BEGIN_CAPTURE_OUTPUT();
run_mol_cmd(test_name, "",
"Comment\n2 atoms\n\n"
" Coords\n\n 1 0.0 0.0 0.0\n 2 0.0 0.0 1.0\n"
" Molecules\n\n 1 1\n 2 2\n\n Types\n\n 1 1\n 2 2\n\n");
auto output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
auto output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, MatchesRegex(".*Read molecule template.*2 molecules.*2 atoms "
"with max type 2.*0 bonds.*"));
}
TEST_F(MoleculeFileTest, twofiles)
{
::testing::internal::CaptureStdout();
lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
auto output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
BEGIN_CAPTURE_OUTPUT();
command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
auto output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, MatchesRegex(".*Read molecule template twomols:.*1 molecules.*3 atoms "
"with max type 2.*2 bonds with max type 1.*"
"1 angles with max type 1.*0 dihedrals.*"
@ -236,11 +207,11 @@ TEST_F(MoleculeFileTest, twofiles)
TEST_F(MoleculeFileTest, bonds)
{
::testing::internal::CaptureStdout();
lmp->input->one("atom_style bond");
lmp->input->one("region box block 0 1 0 1 0 1");
lmp->input->one("create_box 2 box bond/types 2 extra/bond/per/atom 2 "
"extra/special/per/atom 4");
BEGIN_CAPTURE_OUTPUT();
command("atom_style bond");
command("region box block 0 1 0 1 0 1");
command("create_box 2 box bond/types 2 extra/bond/per/atom 2 "
"extra/special/per/atom 4");
run_mol_cmd(test_name, "",
"Comment\n"
"4 atoms\n"
@ -258,19 +229,17 @@ TEST_F(MoleculeFileTest, bonds)
" Bonds\n\n"
" 1 1 1 2\n"
" 2 2 1 3\n\n");
auto output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
auto output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, MatchesRegex(".*Read molecule template.*1 molecules.*4 atoms.*type.*2.*"
"2 bonds.*type.*2.*0 angles.*"));
::testing::internal::CaptureStdout();
lmp->input->one("mass * 2.0");
lmp->input->one("create_atoms 0 single 0.5 0.5 0.5 mol bonds 67235");
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
BEGIN_CAPTURE_OUTPUT();
command("mass * 2.0");
command("create_atoms 0 single 0.5 0.5 0.5 mol bonds 67235");
output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, MatchesRegex(".*Created 4 atoms.*"));
::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
Molecule *mol = lmp->atom->molecules[0];
ASSERT_EQ(mol->natoms, 4);
ASSERT_EQ(lmp->atom->natoms, 4);
@ -282,8 +251,7 @@ TEST_F(MoleculeFileTest, bonds)
EXPECT_DOUBLE_EQ(mol->com[2], 0.5);
EXPECT_DOUBLE_EQ(mol->maxextent, sqrt(2));
EXPECT_EQ(mol->comatom, 1);
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
END_HIDE_OUTPUT();
}
int main(int argc, char **argv)
@ -291,7 +259,7 @@ int main(int argc, char **argv)
MPI_Init(&argc, &argv);
::testing::InitGoogleMock(&argc, argv);
if (have_openmpi && !LAMMPS_NS::Info::has_exceptions())
if (Info::get_mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
std::cout << "Warning: using OpenMPI without exceptions. "
"Death tests will be skipped\n";

682
unittest/formats/test_pair_unit_convert.cpp
View File

@ -20,6 +20,7 @@
#include "thermo.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/core.h"
#include <cmath>
#include <cstring>
@ -42,45 +43,36 @@ const double p_convert = 1.01325;
// of data in update.cpp. could be 1.0e-12
const double rel_error = 5.0e-7;
class PairUnitConvertTest : public ::testing::Test {
class PairUnitConvertTest : public LAMMPSTest {
protected:
LAMMPS *lmp;
Info *info;
double fold[4][3];
void SetUp() override
{
const char *args[] = {"PairUnitConvertTest", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
if (!verbose) ::testing::internal::CaptureStdout();
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
if (!verbose) ::testing::internal::GetCapturedStdout();
testbinary = "PairUnitConvertTest";
LAMMPSTest::SetUp();
ASSERT_NE(lmp, nullptr);
if (!verbose) ::testing::internal::CaptureStdout();
info = new Info(lmp);
lmp->input->one("units metal");
lmp->input->one("dimension 3");
lmp->input->one("region box block -4 4 -4 4 -4 4");
lmp->input->one("create_box 2 box");
lmp->input->one("create_atoms 1 single -1.1 1.2 0.0 units box");
lmp->input->one("create_atoms 1 single -1.2 -1.1 0.0 units box");
lmp->input->one("create_atoms 2 single 0.9 1.0 0.0 units box");
lmp->input->one("create_atoms 2 single 1.0 -0.9 0.0 units box");
lmp->input->one("pair_style zero 4.0");
lmp->input->one("pair_coeff * *");
lmp->input->one("mass * 1.0");
lmp->input->one("write_data test_pair_unit_convert.data nocoeff");
lmp->input->one("clear");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("units metal");
command("dimension 3");
command("region box block -4 4 -4 4 -4 4");
command("create_box 2 box");
command("create_atoms 1 single -1.1 1.2 0.0 units box");
command("create_atoms 1 single -1.2 -1.1 0.0 units box");
command("create_atoms 2 single 0.9 1.0 0.0 units box");
command("create_atoms 2 single 1.0 -0.9 0.0 units box");
command("pair_style zero 4.0");
command("pair_coeff * *");
command("mass * 1.0");
command("write_data test_pair_unit_convert.data nocoeff");
command("clear");
END_HIDE_OUTPUT();
}
void TearDown() override
{
if (!verbose) ::testing::internal::CaptureStdout();
delete info;
delete lmp;
if (!verbose) ::testing::internal::GetCapturedStdout();
LAMMPSTest::TearDown();
remove("test_pair_unit_convert.data");
}
};
@ -90,13 +82,13 @@ TEST_F(PairUnitConvertTest, zero)
// check if the prerequisite pair style is available
if (!info->has_style("pair", "zero")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style zero 6.0");
lmp->input->one("pair_coeff * *");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("units metal");
command("read_data test_pair_unit_convert.data");
command("pair_style zero 6.0");
command("pair_coeff * *");
command("run 0 post no");
END_HIDE_OUTPUT();
// copy pressure, energy, and force from first step
double pold;
@ -107,14 +99,14 @@ TEST_F(PairUnitConvertTest, zero)
for (int j = 0; j < 3; ++j)
fold[i][j] = f[i][j];
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style zero 6.0");
lmp->input->one("pair_coeff * *");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("clear");
command("units real");
command("read_data test_pair_unit_convert.data");
command("pair_style zero 6.0");
command("pair_coeff * *");
command("run 0 post no");
END_HIDE_OUTPUT();
double pnew;
lmp->output->thermo->evaluate_keyword("press", &pnew);
@ -133,17 +125,17 @@ TEST_F(PairUnitConvertTest, lj_cut)
// check if the prerequisite pair style is available
if (!info->has_style("pair", "lj/cut")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style lj/cut 6.0");
lmp->input->one("pair_coeff * * 0.01014286346782117 2.0");
BEGIN_HIDE_OUTPUT();
command("units metal");
command("read_data test_pair_unit_convert.data");
command("pair_style lj/cut 6.0");
command("pair_coeff * * 0.01014286346782117 2.0");
remove("test.table.metal");
lmp->input->one("pair_write 1 1 1000 r 0.1 6.0 test.table.metal lj_1_1");
lmp->input->one("pair_write 1 2 1000 r 0.1 6.0 test.table.metal lj_1_2");
lmp->input->one("pair_write 2 2 1000 r 0.1 6.0 test.table.metal lj_2_2");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
command("pair_write 1 1 1000 r 0.1 6.0 test.table.metal lj_1_1");
command("pair_write 1 2 1000 r 0.1 6.0 test.table.metal lj_1_2");
command("pair_write 2 2 1000 r 0.1 6.0 test.table.metal lj_2_2");
command("run 0 post no");
END_HIDE_OUTPUT();
// copy pressure, energy, and force from first step
double pold;
@ -154,18 +146,18 @@ TEST_F(PairUnitConvertTest, lj_cut)
for (int j = 0; j < 3; ++j)
fold[i][j] = f[i][j];
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style lj/cut 6.0");
lmp->input->one("pair_coeff * * 0.2339 2.0");
BEGIN_HIDE_OUTPUT();
command("clear");
command("units real");
command("read_data test_pair_unit_convert.data");
command("pair_style lj/cut 6.0");
command("pair_coeff * * 0.2339 2.0");
remove("test.table.real");
lmp->input->one("pair_write 1 1 1000 r 0.1 6.0 test.table.real lj_1_1");
lmp->input->one("pair_write 1 2 1000 r 0.1 6.0 test.table.real lj_1_2");
lmp->input->one("pair_write 2 2 1000 r 0.1 6.0 test.table.real lj_2_2");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
command("pair_write 1 1 1000 r 0.1 6.0 test.table.real lj_1_1");
command("pair_write 1 2 1000 r 0.1 6.0 test.table.real lj_1_2");
command("pair_write 2 2 1000 r 0.1 6.0 test.table.real lj_2_2");
command("run 0 post no");
END_HIDE_OUTPUT();
double pnew;
lmp->output->thermo->evaluate_keyword("press", &pnew);
@ -184,13 +176,13 @@ TEST_F(PairUnitConvertTest, eam)
// check if the prerequisite pair style is available
if (!info->has_style("pair", "eam")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style eam");
lmp->input->one("pair_coeff * * Cu_u3.eam");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("units metal");
command("read_data test_pair_unit_convert.data");
command("pair_style eam");
command("pair_coeff * * Cu_u3.eam");
command("run 0 post no");
END_HIDE_OUTPUT();
// copy pressure, energy, and force from first step
double pold;
@ -201,14 +193,14 @@ TEST_F(PairUnitConvertTest, eam)
for (int j = 0; j < 3; ++j)
fold[i][j] = f[i][j];
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style eam");
lmp->input->one("pair_coeff * * Cu_u3.eam");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("clear");
command("units real");
command("read_data test_pair_unit_convert.data");
command("pair_style eam");
command("pair_coeff * * Cu_u3.eam");
command("run 0 post no");
END_HIDE_OUTPUT();
double pnew;
lmp->output->thermo->evaluate_keyword("press", &pnew);
@ -227,13 +219,13 @@ TEST_F(PairUnitConvertTest, eam_alloy)
// check if the prerequisite pair style is available
if (!info->has_style("pair", "eam/alloy")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style eam/alloy");
lmp->input->one("pair_coeff * * AlCu.eam.alloy Al Cu");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("units metal");
command("read_data test_pair_unit_convert.data");
command("pair_style eam/alloy");
command("pair_coeff * * AlCu.eam.alloy Al Cu");
command("run 0 post no");
END_HIDE_OUTPUT();
// copy pressure, energy, and force from first step
double pold;
@ -244,14 +236,14 @@ TEST_F(PairUnitConvertTest, eam_alloy)
for (int j = 0; j < 3; ++j)
fold[i][j] = f[i][j];
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style eam/alloy");
lmp->input->one("pair_coeff * * AlCu.eam.alloy Al Cu");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("clear");
command("units real");
command("read_data test_pair_unit_convert.data");
command("pair_style eam/alloy");
command("pair_coeff * * AlCu.eam.alloy Al Cu");
command("run 0 post no");
END_HIDE_OUTPUT();
double pnew;
lmp->output->thermo->evaluate_keyword("press", &pnew);
@ -270,13 +262,13 @@ TEST_F(PairUnitConvertTest, eam_fs)
// check if the prerequisite pair style is available
if (!info->has_style("pair", "eam/fs")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style eam/fs");
lmp->input->one("pair_coeff * * FeP_mm.eam.fs Fe P");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("units metal");
command("read_data test_pair_unit_convert.data");
command("pair_style eam/fs");
command("pair_coeff * * FeP_mm.eam.fs Fe P");
command("run 0 post no");
END_HIDE_OUTPUT();
// copy pressure, energy, and force from first step
double pold;
@ -287,14 +279,14 @@ TEST_F(PairUnitConvertTest, eam_fs)
for (int j = 0; j < 3; ++j)
fold[i][j] = f[i][j];
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style eam/fs");
lmp->input->one("pair_coeff * * FeP_mm.eam.fs Fe P");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("clear");
command("units real");
command("read_data test_pair_unit_convert.data");
command("pair_style eam/fs");
command("pair_coeff * * FeP_mm.eam.fs Fe P");
command("run 0 post no");
END_HIDE_OUTPUT();
double pnew;
lmp->output->thermo->evaluate_keyword("press", &pnew);
@ -313,13 +305,13 @@ TEST_F(PairUnitConvertTest, eam_cd)
// check if the prerequisite pair style is available
if (!info->has_style("pair", "eam/cd")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style eam/cd");
lmp->input->one("pair_coeff * * FeCr.cdeam Cr Fe");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("units metal");
command("read_data test_pair_unit_convert.data");
command("pair_style eam/cd");
command("pair_coeff * * FeCr.cdeam Cr Fe");
command("run 0 post no");
END_HIDE_OUTPUT();
// copy pressure, energy, and force from first step
double pold;
@ -330,14 +322,14 @@ TEST_F(PairUnitConvertTest, eam_cd)
for (int j = 0; j < 3; ++j)
fold[i][j] = f[i][j];
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style eam/cd");
lmp->input->one("pair_coeff * * FeCr.cdeam Cr Fe");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("clear");
command("units real");
command("read_data test_pair_unit_convert.data");
command("pair_style eam/cd");
command("pair_coeff * * FeCr.cdeam Cr Fe");
command("run 0 post no");
END_HIDE_OUTPUT();
double pnew;
lmp->output->thermo->evaluate_keyword("press", &pnew);
@ -356,13 +348,13 @@ TEST_F(PairUnitConvertTest, eim)
// check if the prerequisite pair style is available
if (!info->has_style("pair", "eim")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style eim");
lmp->input->one("pair_coeff * * Na Cl ffield.eim Na Cl");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("units metal");
command("read_data test_pair_unit_convert.data");
command("pair_style eim");
command("pair_coeff * * Na Cl ffield.eim Na Cl");
command("run 0 post no");
END_HIDE_OUTPUT();
// copy pressure, energy, and force from first step
double pold;
@ -373,14 +365,14 @@ TEST_F(PairUnitConvertTest, eim)
for (int j = 0; j < 3; ++j)
fold[i][j] = f[i][j];
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style eim");
lmp->input->one("pair_coeff * * Na Cl ffield.eim Na Cl");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("clear");
command("units real");
command("read_data test_pair_unit_convert.data");
command("pair_style eim");
command("pair_coeff * * Na Cl ffield.eim Na Cl");
command("run 0 post no");
END_HIDE_OUTPUT();
double pnew;
lmp->output->thermo->evaluate_keyword("press", &pnew);
@ -399,13 +391,13 @@ TEST_F(PairUnitConvertTest, gw)
// check if the prerequisite pair style is available
if (!info->has_style("pair", "gw")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style gw");
lmp->input->one("pair_coeff * * SiC.gw Si C");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("units metal");
command("read_data test_pair_unit_convert.data");
command("pair_style gw");
command("pair_coeff * * SiC.gw Si C");
command("run 0 post no");
END_HIDE_OUTPUT();
// copy pressure, energy, and force from first step
double pold;
@ -416,14 +408,14 @@ TEST_F(PairUnitConvertTest, gw)
for (int j = 0; j < 3; ++j)
fold[i][j] = f[i][j];
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style gw");
lmp->input->one("pair_coeff * * SiC.gw Si C");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("clear");
command("units real");
command("read_data test_pair_unit_convert.data");
command("pair_style gw");
command("pair_coeff * * SiC.gw Si C");
command("run 0 post no");
END_HIDE_OUTPUT();
double pnew;
lmp->output->thermo->evaluate_keyword("press", &pnew);
@ -442,13 +434,13 @@ TEST_F(PairUnitConvertTest, gw_zbl)
// check if the prerequisite pair style is available
if (!info->has_style("pair", "gw/zbl")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style gw/zbl");
lmp->input->one("pair_coeff * * SiC.gw.zbl Si C");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("units metal");
command("read_data test_pair_unit_convert.data");
command("pair_style gw/zbl");
command("pair_coeff * * SiC.gw.zbl Si C");
command("run 0 post no");
END_HIDE_OUTPUT();
// copy pressure, energy, and force from first step
double pold;
@ -459,14 +451,14 @@ TEST_F(PairUnitConvertTest, gw_zbl)
for (int j = 0; j < 3; ++j)
fold[i][j] = f[i][j];
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style gw/zbl");
lmp->input->one("pair_coeff * * SiC.gw.zbl Si C");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("clear");
command("units real");
command("read_data test_pair_unit_convert.data");
command("pair_style gw/zbl");
command("pair_coeff * * SiC.gw.zbl Si C");
command("run 0 post no");
END_HIDE_OUTPUT();
double pnew;
lmp->output->thermo->evaluate_keyword("press", &pnew);
@ -485,13 +477,13 @@ TEST_F(PairUnitConvertTest, nb3b_harmonic)
// check if the prerequisite pair style is available
if (!info->has_style("pair", "nb3b/harmonic")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style nb3b/harmonic");
lmp->input->one("pair_coeff * * MOH.nb3b.harmonic M O");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("units metal");
command("read_data test_pair_unit_convert.data");
command("pair_style nb3b/harmonic");
command("pair_coeff * * MOH.nb3b.harmonic M O");
command("run 0 post no");
END_HIDE_OUTPUT();
// copy pressure, energy, and force from first step
double pold;
@ -502,14 +494,14 @@ TEST_F(PairUnitConvertTest, nb3b_harmonic)
for (int j = 0; j < 3; ++j)
fold[i][j] = f[i][j];
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style nb3b/harmonic");
lmp->input->one("pair_coeff * * MOH.nb3b.harmonic M O");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("clear");
command("units real");
command("read_data test_pair_unit_convert.data");
command("pair_style nb3b/harmonic");
command("pair_coeff * * MOH.nb3b.harmonic M O");
command("run 0 post no");
END_HIDE_OUTPUT();
double pnew;
lmp->output->thermo->evaluate_keyword("press", &pnew);
@ -528,13 +520,13 @@ TEST_F(PairUnitConvertTest, sw)
// check if the prerequisite pair style is available
if (!info->has_style("pair", "sw")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style sw");
lmp->input->one("pair_coeff * * GaN.sw Ga N");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("units metal");
command("read_data test_pair_unit_convert.data");
command("pair_style sw");
command("pair_coeff * * GaN.sw Ga N");
command("run 0 post no");
END_HIDE_OUTPUT();
// copy pressure, energy, and force from first step
double pold;
@ -545,14 +537,14 @@ TEST_F(PairUnitConvertTest, sw)
for (int j = 0; j < 3; ++j)
fold[i][j] = f[i][j];
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style sw");
lmp->input->one("pair_coeff * * GaN.sw Ga N");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("clear");
command("units real");
command("read_data test_pair_unit_convert.data");
command("pair_style sw");
command("pair_coeff * * GaN.sw Ga N");
command("run 0 post no");
END_HIDE_OUTPUT();
double pnew;
lmp->output->thermo->evaluate_keyword("press", &pnew);
@ -571,15 +563,15 @@ TEST_F(PairUnitConvertTest, table_metal2real)
// check if the prerequisite pair style is available
if (!info->has_style("pair", "table")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style table linear 1000");
lmp->input->one("pair_coeff 1 1 test.table.metal lj_1_1");
lmp->input->one("pair_coeff 1 2 test.table.metal lj_1_2");
lmp->input->one("pair_coeff 2 2 test.table.metal lj_2_2");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("units metal");
command("read_data test_pair_unit_convert.data");
command("pair_style table linear 1000");
command("pair_coeff 1 1 test.table.metal lj_1_1");
command("pair_coeff 1 2 test.table.metal lj_1_2");
command("pair_coeff 2 2 test.table.metal lj_2_2");
command("run 0 post no");
END_HIDE_OUTPUT();
// copy pressure, energy, and force from first step
double pold;
@ -590,16 +582,16 @@ TEST_F(PairUnitConvertTest, table_metal2real)
for (int j = 0; j < 3; ++j)
fold[i][j] = f[i][j];
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style table linear 1000");
lmp->input->one("pair_coeff 1 1 test.table.metal lj_1_1");
lmp->input->one("pair_coeff 1 2 test.table.metal lj_1_2");
lmp->input->one("pair_coeff 2 2 test.table.metal lj_2_2");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("clear");
command("units real");
command("read_data test_pair_unit_convert.data");
command("pair_style table linear 1000");
command("pair_coeff 1 1 test.table.metal lj_1_1");
command("pair_coeff 1 2 test.table.metal lj_1_2");
command("pair_coeff 2 2 test.table.metal lj_2_2");
command("run 0 post no");
END_HIDE_OUTPUT();
double pnew;
lmp->output->thermo->evaluate_keyword("press", &pnew);
@ -618,15 +610,15 @@ TEST_F(PairUnitConvertTest, table_real2metal)
// check if the prerequisite pair style is available
if (!info->has_style("pair", "table")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units real");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style table linear 1000");
lmp->input->one("pair_coeff 1 1 test.table.real lj_1_1");
lmp->input->one("pair_coeff 1 2 test.table.real lj_1_2");
lmp->input->one("pair_coeff 2 2 test.table.real lj_2_2");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("units real");
command("read_data test_pair_unit_convert.data");
command("pair_style table linear 1000");
command("pair_coeff 1 1 test.table.real lj_1_1");
command("pair_coeff 1 2 test.table.real lj_1_2");
command("pair_coeff 2 2 test.table.real lj_2_2");
command("run 0 post no");
END_HIDE_OUTPUT();
// copy pressure, energy, and force from first step
double pold;
@ -637,16 +629,16 @@ TEST_F(PairUnitConvertTest, table_real2metal)
for (int j = 0; j < 3; ++j)
fold[i][j] = f[i][j];
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units metal");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style table linear 1000");
lmp->input->one("pair_coeff 1 1 test.table.real lj_1_1");
lmp->input->one("pair_coeff 1 2 test.table.real lj_1_2");
lmp->input->one("pair_coeff 2 2 test.table.real lj_2_2");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("clear");
command("units metal");
command("read_data test_pair_unit_convert.data");
command("pair_style table linear 1000");
command("pair_coeff 1 1 test.table.real lj_1_1");
command("pair_coeff 1 2 test.table.real lj_1_2");
command("pair_coeff 2 2 test.table.real lj_2_2");
command("run 0 post no");
END_HIDE_OUTPUT();
double pnew;
lmp->output->thermo->evaluate_keyword("press", &pnew);
@ -665,13 +657,13 @@ TEST_F(PairUnitConvertTest, tersoff)
// check if the prerequisite pair style is available
if (!info->has_style("pair", "tersoff")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style tersoff");
lmp->input->one("pair_coeff * * SiC.tersoff Si C");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("units metal");
command("read_data test_pair_unit_convert.data");
command("pair_style tersoff");
command("pair_coeff * * SiC.tersoff Si C");
command("run 0 post no");
END_HIDE_OUTPUT();
// copy pressure, energy, and force from first step
double pold;
@ -682,14 +674,14 @@ TEST_F(PairUnitConvertTest, tersoff)
for (int j = 0; j < 3; ++j)
fold[i][j] = f[i][j];
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style tersoff");
lmp->input->one("pair_coeff * * SiC.tersoff Si C");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("clear");
command("units real");
command("read_data test_pair_unit_convert.data");
command("pair_style tersoff");
command("pair_coeff * * SiC.tersoff Si C");
command("run 0 post no");
END_HIDE_OUTPUT();
double pnew;
lmp->output->thermo->evaluate_keyword("press", &pnew);
@ -708,13 +700,13 @@ TEST_F(PairUnitConvertTest, tersoff_mod)
// check if the prerequisite pair style is available
if (!info->has_style("pair", "tersoff/mod")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style tersoff/mod");
lmp->input->one("pair_coeff * * Si.tersoff.mod Si Si");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("units metal");
command("read_data test_pair_unit_convert.data");
command("pair_style tersoff/mod");
command("pair_coeff * * Si.tersoff.mod Si Si");
command("run 0 post no");
END_HIDE_OUTPUT();
// copy pressure, energy, and force from first step
double pold;
@ -725,14 +717,14 @@ TEST_F(PairUnitConvertTest, tersoff_mod)
for (int j = 0; j < 3; ++j)
fold[i][j] = f[i][j];
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style tersoff/mod");
lmp->input->one("pair_coeff * * Si.tersoff.mod Si Si");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("clear");
command("units real");
command("read_data test_pair_unit_convert.data");
command("pair_style tersoff/mod");
command("pair_coeff * * Si.tersoff.mod Si Si");
command("run 0 post no");
END_HIDE_OUTPUT();
double pnew;
lmp->output->thermo->evaluate_keyword("press", &pnew);
@ -751,13 +743,13 @@ TEST_F(PairUnitConvertTest, tersoff_mod_c)
// check if the prerequisite pair style is available
if (!info->has_style("pair", "tersoff/mod/c")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style tersoff/mod/c");
lmp->input->one("pair_coeff * * Si.tersoff.modc Si Si");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("units metal");
command("read_data test_pair_unit_convert.data");
command("pair_style tersoff/mod/c");
command("pair_coeff * * Si.tersoff.modc Si Si");
command("run 0 post no");
END_HIDE_OUTPUT();
// copy pressure, energy, and force from first step
double pold;
@ -768,14 +760,14 @@ TEST_F(PairUnitConvertTest, tersoff_mod_c)
for (int j = 0; j < 3; ++j)
fold[i][j] = f[i][j];
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style tersoff/mod/c");
lmp->input->one("pair_coeff * * Si.tersoff.modc Si Si");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("clear");
command("units real");
command("read_data test_pair_unit_convert.data");
command("pair_style tersoff/mod/c");
command("pair_coeff * * Si.tersoff.modc Si Si");
command("run 0 post no");
END_HIDE_OUTPUT();
double pnew;
lmp->output->thermo->evaluate_keyword("press", &pnew);
@ -794,13 +786,13 @@ TEST_F(PairUnitConvertTest, tersoff_table)
// check if the prerequisite pair style is available
if (!info->has_style("pair", "tersoff/table")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style tersoff/table");
lmp->input->one("pair_coeff * * SiC.tersoff Si C");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("units metal");
command("read_data test_pair_unit_convert.data");
command("pair_style tersoff/table");
command("pair_coeff * * SiC.tersoff Si C");
command("run 0 post no");
END_HIDE_OUTPUT();
// copy pressure, energy, and force from first step
double pold;
@ -811,14 +803,14 @@ TEST_F(PairUnitConvertTest, tersoff_table)
for (int j = 0; j < 3; ++j)
fold[i][j] = f[i][j];
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style tersoff/table");
lmp->input->one("pair_coeff * * SiC.tersoff Si C");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("clear");
command("units real");
command("read_data test_pair_unit_convert.data");
command("pair_style tersoff/table");
command("pair_coeff * * SiC.tersoff Si C");
command("run 0 post no");
END_HIDE_OUTPUT();
double pnew;
lmp->output->thermo->evaluate_keyword("press", &pnew);
@ -837,13 +829,13 @@ TEST_F(PairUnitConvertTest, tersoff_zbl)
// check if the prerequisite pair style is available
if (!info->has_style("pair", "tersoff/zbl")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style tersoff/zbl");
lmp->input->one("pair_coeff * * SiC.tersoff.zbl Si C");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("units metal");
command("read_data test_pair_unit_convert.data");
command("pair_style tersoff/zbl");
command("pair_coeff * * SiC.tersoff.zbl Si C");
command("run 0 post no");
END_HIDE_OUTPUT();
// copy pressure, energy, and force from first step
double pold;
@ -854,14 +846,14 @@ TEST_F(PairUnitConvertTest, tersoff_zbl)
for (int j = 0; j < 3; ++j)
fold[i][j] = f[i][j];
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style tersoff/zbl");
lmp->input->one("pair_coeff * * SiC.tersoff.zbl Si C");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("clear");
command("units real");
command("read_data test_pair_unit_convert.data");
command("pair_style tersoff/zbl");
command("pair_coeff * * SiC.tersoff.zbl Si C");
command("run 0 post no");
END_HIDE_OUTPUT();
double pnew;
lmp->output->thermo->evaluate_keyword("press", &pnew);
@ -880,14 +872,14 @@ TEST_F(PairUnitConvertTest, tersoff_zbl_omp)
// check if the prerequisite pair style is available
if (!info->has_style("pair", "tersoff/zbl/omp")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("package omp 4");
lmp->input->one("units metal");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style tersoff/zbl/omp");
lmp->input->one("pair_coeff * * SiC.tersoff.zbl Si C");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("package omp 4");
command("units metal");
command("read_data test_pair_unit_convert.data");
command("pair_style tersoff/zbl/omp");
command("pair_coeff * * SiC.tersoff.zbl Si C");
command("run 0 post no");
END_HIDE_OUTPUT();
// copy pressure, energy, and force from first step
double pold;
@ -898,15 +890,15 @@ TEST_F(PairUnitConvertTest, tersoff_zbl_omp)
for (int j = 0; j < 3; ++j)
fold[i][j] = f[i][j];
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("package omp 4");
lmp->input->one("units real");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style tersoff/zbl/omp");
lmp->input->one("pair_coeff * * SiC.tersoff.zbl Si C");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("clear");
command("package omp 4");
command("units real");
command("read_data test_pair_unit_convert.data");
command("pair_style tersoff/zbl/omp");
command("pair_coeff * * SiC.tersoff.zbl Si C");
command("run 0 post no");
END_HIDE_OUTPUT();
double pnew;
lmp->output->thermo->evaluate_keyword("press", &pnew);
@ -925,13 +917,13 @@ TEST_F(PairUnitConvertTest, vashishta)
// check if the prerequisite pair style is available
if (!info->has_style("pair", "vashishta")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style vashishta");
lmp->input->one("pair_coeff * * SiC.vashishta Si C");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("units metal");
command("read_data test_pair_unit_convert.data");
command("pair_style vashishta");
command("pair_coeff * * SiC.vashishta Si C");
command("run 0 post no");
END_HIDE_OUTPUT();
// copy pressure, energy, and force from first step
double pold;
@ -942,14 +934,14 @@ TEST_F(PairUnitConvertTest, vashishta)
for (int j = 0; j < 3; ++j)
fold[i][j] = f[i][j];
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("read_data test_pair_unit_convert.data");
lmp->input->one("pair_style vashishta");
lmp->input->one("pair_coeff * * SiC.vashishta Si C");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("clear");
command("units real");
command("read_data test_pair_unit_convert.data");
command("pair_style vashishta");
command("pair_coeff * * SiC.vashishta Si C");
command("run 0 post no");
END_HIDE_OUTPUT();
double pnew;
lmp->output->thermo->evaluate_keyword("press", &pnew);

150
unittest/formats/test_potential_file_reader.cpp
View File

@ -28,37 +28,17 @@
#include "potential_file_reader.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/core.h"
#include <cstring>
#include <iostream>
#include <mpi.h>
#include <vector>
#if defined(OMPI_MAJOR_VERSION)
const bool have_openmpi = true;
#else
const bool have_openmpi = false;
#endif
using namespace LAMMPS_NS;
using ::testing::MatchesRegex;
using utils::split_words;
#define TEST_FAILURE(errmsg, ...) \
if (Info::has_exceptions()) { \
::testing::internal::CaptureStdout(); \
ASSERT_ANY_THROW({__VA_ARGS__}); \
auto mesg = ::testing::internal::GetCapturedStdout(); \
ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
} else { \
if (!have_openmpi) { \
::testing::internal::CaptureStdout(); \
ASSERT_DEATH({__VA_ARGS__}, ""); \
auto mesg = ::testing::internal::GetCapturedStdout(); \
ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
} \
}
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
@ -75,36 +55,16 @@ const int LAMMPS_NS::PairNb3bHarmonic::NPARAMS_PER_LINE;
const int LAMMPS_NS::PairVashishta::NPARAMS_PER_LINE;
const int LAMMPS_NS::PairTersoffTable::NPARAMS_PER_LINE;
class PotentialFileReaderTest : public ::testing::Test {
protected:
LAMMPS *lmp;
void SetUp() override
{
const char *args[] = {
"PotentialFileReaderTest", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
if (!verbose) ::testing::internal::CaptureStdout();
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
if (!verbose) ::testing::internal::GetCapturedStdout();
}
void TearDown() override
{
if (!verbose) ::testing::internal::CaptureStdout();
delete lmp;
if (!verbose) ::testing::internal::GetCapturedStdout();
}
class PotentialFileReaderTest : public LAMMPSTest {
};
// open for native units
TEST_F(PotentialFileReaderTest, Sw_native)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
BEGIN_HIDE_OUTPUT();
command("units metal");
PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
auto line = reader.next_line(PairSW::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairSW::NPARAMS_PER_LINE);
@ -113,10 +73,10 @@ TEST_F(PotentialFileReaderTest, Sw_native)
// open with supported conversion enabled
TEST_F(PotentialFileReaderTest, Sw_conv)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units real");
BEGIN_HIDE_OUTPUT();
command("units real");
PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber", utils::METAL2REAL);
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
auto line = reader.next_line(PairSW::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairSW::NPARAMS_PER_LINE);
@ -125,9 +85,9 @@ TEST_F(PotentialFileReaderTest, Sw_conv)
// open without conversion enabled
TEST_F(PotentialFileReaderTest, Sw_noconv)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units real");
if (!verbose) ::testing::internal::GetCapturedStdout();
BEGIN_HIDE_OUTPUT();
command("units real");
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR on proc.*potential.*requires metal units but real.*",
PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber", utils::REAL2METAL););
@ -135,10 +95,10 @@ TEST_F(PotentialFileReaderTest, Sw_noconv)
TEST_F(PotentialFileReaderTest, Comb)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
BEGIN_HIDE_OUTPUT();
command("units metal");
PotentialFileReader reader(lmp, "ffield.comb", "COMB");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
auto line = reader.next_line(PairComb::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairComb::NPARAMS_PER_LINE);
@ -146,10 +106,10 @@ TEST_F(PotentialFileReaderTest, Comb)
TEST_F(PotentialFileReaderTest, Comb3)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
BEGIN_HIDE_OUTPUT();
command("units metal");
PotentialFileReader reader(lmp, "ffield.comb3", "COMB3");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
auto line = reader.next_line(PairComb3::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairComb3::NPARAMS_PER_LINE);
@ -157,10 +117,10 @@ TEST_F(PotentialFileReaderTest, Comb3)
TEST_F(PotentialFileReaderTest, Tersoff)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
BEGIN_HIDE_OUTPUT();
command("units metal");
PotentialFileReader reader(lmp, "Si.tersoff", "Tersoff");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
auto line = reader.next_line(PairTersoff::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairTersoff::NPARAMS_PER_LINE);
@ -168,10 +128,10 @@ TEST_F(PotentialFileReaderTest, Tersoff)
TEST_F(PotentialFileReaderTest, TersoffMod)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
BEGIN_HIDE_OUTPUT();
command("units metal");
PotentialFileReader reader(lmp, "Si.tersoff.mod", "Tersoff/Mod");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
auto line = reader.next_line(PairTersoffMOD::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairTersoffMOD::NPARAMS_PER_LINE);
@ -179,10 +139,10 @@ TEST_F(PotentialFileReaderTest, TersoffMod)
TEST_F(PotentialFileReaderTest, TersoffModC)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
BEGIN_HIDE_OUTPUT();
command("units metal");
PotentialFileReader reader(lmp, "Si.tersoff.modc", "Tersoff/ModC");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
auto line = reader.next_line(PairTersoffMODC::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairTersoffMODC::NPARAMS_PER_LINE);
@ -190,10 +150,10 @@ TEST_F(PotentialFileReaderTest, TersoffModC)
TEST_F(PotentialFileReaderTest, TersoffTable)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
BEGIN_HIDE_OUTPUT();
command("units metal");
PotentialFileReader reader(lmp, "Si.tersoff", "TersoffTable");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
auto line = reader.next_line(PairTersoffTable::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairTersoffTable::NPARAMS_PER_LINE);
@ -201,10 +161,10 @@ TEST_F(PotentialFileReaderTest, TersoffTable)
TEST_F(PotentialFileReaderTest, TersoffZBL)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
BEGIN_HIDE_OUTPUT();
command("units metal");
PotentialFileReader reader(lmp, "SiC.tersoff.zbl", "Tersoff/ZBL");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
auto line = reader.next_line(PairTersoffZBL::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairTersoffZBL::NPARAMS_PER_LINE);
@ -212,10 +172,10 @@ TEST_F(PotentialFileReaderTest, TersoffZBL)
TEST_F(PotentialFileReaderTest, GW)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
BEGIN_HIDE_OUTPUT();
command("units metal");
PotentialFileReader reader(lmp, "SiC.gw", "GW");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
auto line = reader.next_line(PairGW::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairGW::NPARAMS_PER_LINE);
@ -223,10 +183,10 @@ TEST_F(PotentialFileReaderTest, GW)
TEST_F(PotentialFileReaderTest, GWZBL)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
BEGIN_HIDE_OUTPUT();
command("units metal");
PotentialFileReader reader(lmp, "SiC.gw.zbl", "GW/ZBL");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
auto line = reader.next_line(PairGWZBL::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairGWZBL::NPARAMS_PER_LINE);
@ -234,10 +194,10 @@ TEST_F(PotentialFileReaderTest, GWZBL)
TEST_F(PotentialFileReaderTest, Nb3bHarmonic)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units real");
BEGIN_HIDE_OUTPUT();
command("units real");
PotentialFileReader reader(lmp, "MOH.nb3b.harmonic", "NB3B Harmonic");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
auto line = reader.next_line(PairNb3bHarmonic::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairNb3bHarmonic::NPARAMS_PER_LINE);
@ -245,10 +205,10 @@ TEST_F(PotentialFileReaderTest, Nb3bHarmonic)
TEST_F(PotentialFileReaderTest, Vashishta)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
BEGIN_HIDE_OUTPUT();
command("units metal");
PotentialFileReader reader(lmp, "SiC.vashishta", "Vashishta");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
auto line = reader.next_line(PairVashishta::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairVashishta::NPARAMS_PER_LINE);
@ -259,38 +219,38 @@ TEST_F(PotentialFileReaderTest, UnitConvert)
PotentialFileReader *reader;
int unit_convert, flag;
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
BEGIN_HIDE_OUTPUT();
command("units metal");
reader = new PotentialFileReader(lmp, "Si.sw", "Stillinger-Weber");
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
unit_convert = reader->get_unit_convert();
ASSERT_EQ(unit_convert, 0);
delete reader;
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
flag = utils::get_supported_conversions(utils::UNKNOWN);
reader = new PotentialFileReader(lmp, "Si.sw", "Stillinger-Weber", flag);
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
unit_convert = reader->get_unit_convert();
ASSERT_EQ(unit_convert, 0);
delete reader;
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
flag = utils::get_supported_conversions(utils::ENERGY);
reader = new PotentialFileReader(lmp, "Si.sw", "Stillinger-Weber", flag);
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
unit_convert = reader->get_unit_convert();
ASSERT_EQ(unit_convert, 0);
delete reader;
if (!verbose) ::testing::internal::CaptureStdout();
BEGIN_HIDE_OUTPUT();
flag = utils::get_supported_conversions(utils::ENERGY);
lmp->input->one("units real");
command("units real");
reader = new PotentialFileReader(lmp, "Si.sw", "Stillinger-Weber", flag);
if (!verbose) ::testing::internal::GetCapturedStdout();
END_HIDE_OUTPUT();
unit_convert = reader->get_unit_convert();
ASSERT_EQ(unit_convert, utils::METAL2REAL);
@ -302,7 +262,7 @@ int main(int argc, char **argv)
MPI_Init(&argc, &argv);
::testing::InitGoogleMock(&argc, argv);
if (have_openmpi && !LAMMPS_NS::Info::has_exceptions())
if (Info::get_mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
std::cout << "Warning: using OpenMPI without exceptions. "
"Death tests will be skipped\n";

55
unittest/testing/core.h
View File

@ -19,8 +19,11 @@
#include "variable.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "exceptions.h"
#include <functional>
#include <vector>
#include <string>
using namespace LAMMPS_NS;
@ -48,15 +51,43 @@ class LAMMPSTest : public ::testing::Test {
public:
void command(const std::string &line) { lmp->input->one(line.c_str()); }
void BEGIN_HIDE_OUTPUT() {
if (!verbose) ::testing::internal::CaptureStdout();
}
void END_HIDE_OUTPUT() {
if (!verbose) ::testing::internal::GetCapturedStdout();
}
void BEGIN_CAPTURE_OUTPUT() {
::testing::internal::CaptureStdout();
}
std::string END_CAPTURE_OUTPUT() {
auto output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
return output;
}
void HIDE_OUTPUT(std::function<void()> f) {
if (!verbose) ::testing::internal::CaptureStdout();
f();
try {
f();
} catch(LAMMPSException & e) {
if (!verbose) std::cout << ::testing::internal::GetCapturedStdout();
throw e;
}
if (!verbose) ::testing::internal::GetCapturedStdout();
}
std::string CAPTURE_OUTPUT(std::function<void()> f) {
::testing::internal::CaptureStdout();
f();
try {
f();
} catch(LAMMPSException & e) {
if (verbose) std::cout << ::testing::internal::GetCapturedStdout();
throw e;
}
auto output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
return output;
@ -74,20 +105,31 @@ public:
}
protected:
const char *testbinary = "LAMMPSTest";
std::string testbinary = "LAMMPSTest";
std::vector<std::string> args = {"-log", "none", "-echo", "screen", "-nocite"};
LAMMPS *lmp;
Info *info;
void SetUp() override
{
const char *args[] = {testbinary, "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
int argc = args.size() + 1;
char ** argv = new char*[argc];
argv[0] = utils::strdup(testbinary);
for(int i = 1; i < argc; i++) {
argv[i] = utils::strdup(args[i-1]);
}
HIDE_OUTPUT([&] {
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
info = new Info(lmp);
});
InitSystem();
for(int i = 0; i < argc; i++) {
delete [] argv[i];
argv[i] = nullptr;
}
delete [] argv;
}
virtual void InitSystem() {}
@ -100,6 +142,7 @@ protected:
info = nullptr;
lmp = nullptr;
});
std::cout.flush();
}
};

6
unittest/utils/test_tokenizer.cpp
View File

@ -112,7 +112,7 @@ TEST(Tokenizer, as_vector1)
TEST(Tokenizer, as_vector2)
{
auto list = Tokenizer("a\\b\\c","\\").as_vector();
auto list = Tokenizer("a\\b\\c", "\\").as_vector();
ASSERT_THAT(list[0], Eq("a"));
ASSERT_THAT(list[1], Eq("b"));
ASSERT_THAT(list[2], Eq("c"));
@ -121,14 +121,14 @@ TEST(Tokenizer, as_vector2)
TEST(Tokenizer, as_vector3)
{
auto list = Tokenizer ("a\\","\\").as_vector();
auto list = Tokenizer("a\\", "\\").as_vector();
ASSERT_THAT(list[0], Eq("a"));
ASSERT_EQ(list.size(), 1);
}
TEST(Tokenizer, as_vector4)
{
auto list = Tokenizer ("\\a","\\").as_vector();
auto list = Tokenizer("\\a", "\\").as_vector();
ASSERT_THAT(list[0], Eq("a"));
ASSERT_EQ(list.size(), 1);
}

8
unittest/utils/test_utils.cpp
View File

@ -542,10 +542,12 @@ TEST(Utils, strfind_dot)
TEST(Utils, strfind_kim)
{
ASSERT_THAT(utils::strfind("n3409jfse MO_004835508849_000 aslfjiaf",
"[MS][MO]_\\d\\d\\d+_\\d\\d\\d"), StrEq("MO_004835508849_000"));
ASSERT_THAT(
utils::strfind("n3409jfse MO_004835508849_000 aslfjiaf", "[MS][MO]_\\d\\d\\d+_\\d\\d\\d"),
StrEq("MO_004835508849_000"));
ASSERT_THAT(utils::strfind("VanDuinChakraborty_2003_CHNO__SM_107643900657_000",
"[MS][MO]_\\d\\d\\d+_\\d\\d\\d"), StrEq("SM_107643900657_000"));
"[MS][MO]_\\d\\d\\d+_\\d\\d\\d"),
StrEq("SM_107643900657_000"));
}
TEST(Utils, bounds_case1)