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Merge pull request #2214 from akohlmey/kspace-tests

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Add unit tests for some kspace styles and more pair styles
This commit is contained in:
Axel Kohlmeyer
2020-07-06 12:48:09 -04:00
committed by GitHub
parent 2977a8aa15 69052fa337
commit 9e96b71703
46 changed files with 2627 additions and 44 deletions
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1
src/CORESHELL/pair_born_coul_long_cs.cpp
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@ -41,6 +41,7 @@ using namespace LAMMPS_NS;
PairBornCoulLongCS::PairBornCoulLongCS(LAMMPS *lmp) : PairBornCoulLong(lmp)
{
ewaldflag = pppmflag = 1;
single_enable = 0; // TODO: single function does not match compute
ftable = NULL;
writedata = 1;
}

1
src/CORESHELL/pair_coul_long_cs.cpp
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@ -41,6 +41,7 @@ using namespace LAMMPS_NS;
PairCoulLongCS::PairCoulLongCS(LAMMPS *lmp) : PairCoulLong(lmp)
{
ewaldflag = pppmflag = 1;
single_enable = 0; // TODO: single function does not match compute
ftable = NULL;
qdist = 0.0;
}

1
src/CORESHELL/pair_lj_class2_coul_long_cs.cpp
View File

@ -38,6 +38,7 @@ PairLJClass2CoulLongCS::PairLJClass2CoulLongCS(LAMMPS *lmp) : PairLJClass2CoulLo
{
ewaldflag = pppmflag = 1;
respa_enable = 0; // TODO: r-RESPA handling is inconsistent and thus disabled until fixed
single_enable = 0; // TODO: single function does not match compute
writedata = 1;
ftable = NULL;
}

1
src/CORESHELL/pair_lj_cut_coul_long_cs.cpp
View File

@ -42,6 +42,7 @@ PairLJCutCoulLongCS::PairLJCutCoulLongCS(LAMMPS *lmp) : PairLJCutCoulLong(lmp)
{
ewaldflag = pppmflag = 1;
respa_enable = 0; // TODO: r-RESPA handling is inconsistent and thus disabled until fixed
single_enable = 0; // TODO: single function does not match compute
writedata = 1;
ftable = NULL;
qdist = 0.0;

11
src/KIM/pair_kim.cpp
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@ -158,6 +158,7 @@ PairKIM::~PairKIM()
memory->destroy(setflag);
memory->destroy(cutsq);
delete [] lmps_map_species_to_unique;
lmps_map_species_to_unique = nullptr;
}
// clean up neighborlist pointers
@ -792,7 +793,7 @@ int PairKIM::get_neigh(void const * const dataObject,
int const ** const neighborsOfParticle)
{
PairKIM const * const Model
= reinterpret_cast<PairKIM const * const>(dataObject);
= reinterpret_cast<PairKIM const *>(dataObject);
if (numberOfNeighborLists != Model->kim_number_of_neighbor_lists)
return true;
@ -926,7 +927,7 @@ void PairKIM::set_argument_pointers()
kimerror = kimerror ||
KIM_ComputeArguments_SetArgumentPointerDouble(
pargs,KIM_COMPUTE_ARGUMENT_NAME_partialEnergy,
static_cast<double * const>(NULL));
static_cast<double *>(NULL));
}
}
@ -947,7 +948,7 @@ void PairKIM::set_argument_pointers()
kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(
pargs,
KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy,
static_cast<double * const>(NULL));
static_cast<double *>(NULL));
} else if (KIM_SupportStatus_NotEqual(kim_model_support_for_particleEnergy,
KIM_SUPPORT_STATUS_notSupported)) {
kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(
@ -960,7 +961,7 @@ void PairKIM::set_argument_pointers()
kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(
pargs,
KIM_COMPUTE_ARGUMENT_NAME_partialForces,
static_cast<double * const>(NULL));
static_cast<double *>(NULL));
} else {
kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(
pargs, KIM_COMPUTE_ARGUMENT_NAME_partialForces, &(atom->f[0][0]));
@ -983,7 +984,7 @@ void PairKIM::set_argument_pointers()
kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(
pargs,
KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial,
static_cast<double * const>(NULL));
static_cast<double *>(NULL));
} else if (KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial,
KIM_SUPPORT_STATUS_notSupported)) {
kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(

8
src/KOKKOS/fftdata_kokkos.h
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@ -114,11 +114,11 @@ typedef double FFT_SCALAR;
#define kiss_fft_scalar float
#else
#define kiss_fft_scalar double
typedef struct {
kiss_fft_scalar re;
kiss_fft_scalar im;
} FFT_DATA;
#endif
typedef struct {
kiss_fft_scalar re;
kiss_fft_scalar im;
} FFT_DATA;
#ifndef FFT_KISSFFT
#define FFT_KISSFFT
#endif

47
src/KSPACE/pair_lj_long_coul_long.cpp
View File

@ -479,35 +479,33 @@ void PairLJLongCoulLong::compute(int eflag, int vflag)
memcpy(xi, x0+(i+(i<<1)), sizeof(vector));
jneighn = (jneigh = list->firstneigh[i])+list->numneigh[i];
for (; jneigh<jneighn; ++jneigh) { // loop over neighbors
for (; jneigh<jneighn; ++jneigh) { // loop over neighbors
j = *jneigh;
ni = sbmask(j);
j &= NEIGHMASK;
{ double *xj = x0+(j+(j<<1));
d[0] = xi[0] - xj[0]; // pair vector
d[0] = xi[0] - xj[0]; // pair vector
d[1] = xi[1] - xj[1];
d[2] = xi[2] - xj[2]; }
if ((rsq = vec_dot(d, d)) >= cutsqi[typej = type[j]]) continue;
r2inv = 1.0/rsq;
if (order1 && (rsq < cut_coulsq)) { // coulombic
if (!ncoultablebits || rsq <= tabinnersq) { // series real space
if (order1 && (rsq < cut_coulsq)) { // coulombic
if (!ncoultablebits || rsq <= tabinnersq) { // series real space
double r = sqrt(rsq), x = g_ewald*r;
double s = qri*q[j], t = 1.0/(1.0+EWALD_P*x);
if (ni == 0) {
s *= g_ewald*exp(-x*x);
force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s;
if (eflag) ecoul = t;
}
else { // special case
} else { // special case
r = s*(1.0-special_coul[ni])/r; s *= g_ewald*exp(-x*x);
force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-r;
if (eflag) ecoul = t-r;
}
} // table real space
else {
} else { // table real space
union_int_float_t t;
t.f = rsq;
const int k = (t.i & ncoulmask)>>ncoulshiftbits;
@ -515,19 +513,17 @@ void PairLJLongCoulLong::compute(int eflag, int vflag)
if (ni == 0) {
force_coul = qiqj*(ftable[k]+f*dftable[k]);
if (eflag) ecoul = qiqj*(etable[k]+f*detable[k]);
}
else { // special case
} else { // special case
t.f = (1.0-special_coul[ni])*(ctable[k]+f*dctable[k]);
force_coul = qiqj*(ftable[k]+f*dftable[k]-t.f);
if (eflag) ecoul = qiqj*(etable[k]+f*detable[k]-t.f);
}
}
}
else force_coul = ecoul = 0.0;
} else force_coul = ecoul = 0.0;
if (rsq < cut_ljsqi[typej]) { // lj
if (order6) { // long-range lj
if(!ndisptablebits || rsq <= tabinnerdispsq) { // series real space
if (rsq < cut_ljsqi[typej]) { // lj
if (order6) { // long-range lj
if(!ndisptablebits || rsq <= tabinnerdispsq) { // series real space
double rn = r2inv*r2inv*r2inv;
double x2 = g2*rsq, a2 = 1.0/x2;
x2 = a2*exp(-x2)*lj4i[typej];
@ -536,16 +532,14 @@ void PairLJLongCoulLong::compute(int eflag, int vflag)
(rn*=rn)*lj1i[typej]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq;
if (eflag)
evdwl = rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2;
}
else { // special case
} else { // special case
double f = special_lj[ni], t = rn*(1.0-f);
force_lj = f*(rn *= rn)*lj1i[typej]-
g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[typej];
if (eflag)
evdwl = f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej];
}
}
else { // table real space
} else { // table real space
union_int_float_t disp_t;
disp_t.f = rsq;
const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits;
@ -554,8 +548,7 @@ void PairLJLongCoulLong::compute(int eflag, int vflag)
if (ni == 0) {
force_lj = (rn*=rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej];
if (eflag) evdwl = rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej];
}
else { // special case
} else { // special case
double f = special_lj[ni], t = rn*(1.0-f);
force_lj = f*(rn *= rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]+t*lj2i[typej];
if (eflag) evdwl = f*rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]+t*lj4i[typej];
@ -984,8 +977,7 @@ double PairLJLongCoulLong::single(int i, int j, int itype, int jtype,
r = s*(1.0-factor_coul)/r; s *= g_ewald*exp(-x*x);
force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-r;
eng += t-r;
}
else { // table real space
} else { // table real space
union_int_float_t t;
t.f = rsq;
const int k = (t.i & ncoulmask) >> ncoulshiftbits;
@ -996,17 +988,16 @@ double PairLJLongCoulLong::single(int i, int j, int itype, int jtype,
}
} else force_coul = 0.0;
if (rsq < cut_ljsq[itype][jtype]) { // lennard-jones
if (rsq < cut_ljsq[itype][jtype]) { // lennard-jones
r6inv = r2inv*r2inv*r2inv;
if (ewald_order&64) { // long-range
if (ewald_order&64) { // long-range
double x2 = g2*rsq, a2 = 1.0/x2, t = r6inv*(1.0-factor_lj);
x2 = a2*exp(-x2)*lj4[itype][jtype];
force_lj = factor_lj*(r6inv *= r6inv)*lj1[itype][jtype]-
g8*(((6.0*a2+6.0)*a2+3.0)*a2+a2)*x2*rsq+t*lj2[itype][jtype];
g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2[itype][jtype];
eng += factor_lj*r6inv*lj3[itype][jtype]-
g6*((a2+1.0)*a2+0.5)*x2+t*lj4[itype][jtype];
}
else { // cut
} else { // cut
force_lj = factor_lj*r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]);
eng += factor_lj*(r6inv*(r6inv*lj3[itype][jtype]-
lj4[itype][jtype])-offset[itype][jtype]);

1
src/USER-OMP/pair_nm_cut_omp.cpp
View File

@ -147,6 +147,7 @@ void PairNMCutOMP::eval(int iifrom, int iito, ThrData * const thr)
evdwl = e0nmi[jtype] *
(mmi[jtype]*r0ni[jtype]*rninv -
nni[jtype]*r0mi[jtype]*rminv) - offseti[jtype];
evdwl *= factor_lj;
}
if (EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR,

21
unittest/force-styles/CMakeLists.txt
View File

@ -7,7 +7,7 @@ endif()
set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR}/tests)
add_library(style_tests STATIC yaml_writer.cpp error_stats.cpp test_config_reader.cpp test_main.cpp)
target_compile_definitions(style_tests PRIVATE TEST_INPUT_FOLDER=${TEST_INPUT_FOLDER})
target_compile_definitions(style_tests PRIVATE -DTEST_INPUT_FOLDER=${TEST_INPUT_FOLDER})
target_include_directories(style_tests PRIVATE ${LAMMPS_SOURCE_DIR})
target_link_libraries(style_tests PUBLIC GTest::GTest GTest::GMock Yaml::Yaml)
if(BUILD_MPI)
@ -32,9 +32,16 @@ add_test(NAME ErrorStats COMMAND test_error_stats)
# pair style tester
add_executable(pair_style pair_style.cpp)
target_link_libraries(pair_style PRIVATE lammps style_tests)
if(FFT_SINGLE)
target_compile_definitions(pair_style PRIVATE -DFFT_SINGLE)
endif()
# tests for a molecular systems and related pair styles
file(GLOB MOL_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/mol-pair-*.yaml)
# cannot test MSM with single precision data
if (FFT_SINGLE)
list(FILTER MOL_PAIR_TESTS EXCLUDE REGEX "msm")
endif()
foreach(TEST ${MOL_PAIR_TESTS})
string(REGEX REPLACE "^.*mol-pair-(.*)\.yaml" "MolPairStyle:\\1" TNAME ${TEST})
add_test(NAME ${TNAME} COMMAND pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
@ -78,3 +85,15 @@ foreach(TEST ${ANGLE_TESTS})
add_test(NAME ${TNAME} COMMAND angle_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
endforeach()
# kspace style tester, currently uses the pair style tool
file(GLOB KSPACE_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/kspace-*.yaml)
# cannot test MSM with single precision data
if (FFT_SINGLE)
list(FILTER KSPACE_TESTS EXCLUDE REGEX "msm")
endif()
foreach(TEST ${KSPACE_TESTS})
string(REGEX REPLACE "^.*kspace-(.*)\.yaml" "KSpaceStyle:\\1" TNAME ${TEST})
add_test(NAME ${TNAME} COMMAND pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
endforeach()

62
unittest/force-styles/pair_style.cpp
View File

@ -28,10 +28,12 @@
#include "force.h"
#include "info.h"
#include "input.h"
#include "kspace.h"
#include "lammps.h"
#include "modify.h"
#include "pair.h"
#include "universe.h"
#include "utils.h"
#include <cctype>
#include <cstdio>
@ -375,8 +377,13 @@ TEST(PairStyle, plain)
ASSERT_EQ(lmp->atom->natoms, nlocal);
double epsilon = test_config.epsilon;
double **f = lmp->atom->f;
tagint *tag = lmp->atom->tag;
// relax test precision when using pppm and single precision FFTs
#if defined(FFT_SINGLE)
if (lmp->force->kspace && lmp->force->kspace->compute_flag)
if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif
double **f = lmp->atom->f;
tagint *tag = lmp->atom->tag;
ErrorStats stats;
stats.reset();
const std::vector<coord_t> &f_ref = test_config.init_forces;
@ -646,7 +653,12 @@ TEST(PairStyle, omp)
ASSERT_EQ(lmp->atom->natoms, nlocal);
// relax error a bit for USER-OMP package
double epsilon = 5.0 * test_config.epsilon;
double epsilon = 5.0 * test_config.epsilon;
// relax test precision when using pppm and single precision FFTs
#if defined(FFT_SINGLE)
if (lmp->force->kspace && lmp->force->kspace->compute_flag)
if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif
double **f = lmp->atom->f;
tagint *tag = lmp->atom->tag;
const std::vector<coord_t> &f_ref = test_config.init_forces;
@ -812,8 +824,21 @@ TEST(PairStyle, intel)
GTEST_SKIP();
}
if (lmp->force->kspace && utils::strmatch(lmp->force->kspace_style,"^pppm/disp/intel")) {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
std::cerr << "Skipping kspace style pppm/disp/intel\n";
GTEST_SKIP();
}
// relax error a bit for USER-INTEL package
double epsilon = 7.5 * test_config.epsilon;
// relax test precision when using pppm and single precision FFTs
#if defined(FFT_SINGLE)
if (lmp->force->kspace && lmp->force->kspace->compute_flag)
if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif
// we need to relax the epsilon a LOT for tests using long-range
// coulomb with tabulation. seems more like mixed precision or a bug
@ -932,7 +957,12 @@ TEST(PairStyle, opt)
ASSERT_EQ(lmp->atom->natoms, nlocal);
// relax error a bit for OPT package
double epsilon = 2.0 * test_config.epsilon;
double epsilon = 2.0 * test_config.epsilon;
// relax test precision when using pppm and single precision FFTs
#if defined(FFT_SINGLE)
if (lmp->force->kspace && lmp->force->kspace->compute_flag)
if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif
double **f = lmp->atom->f;
tagint *tag = lmp->atom->tag;
const std::vector<coord_t> &f_ref = test_config.init_forces;
@ -1022,6 +1052,9 @@ TEST(PairStyle, single)
std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
}
test_config.prerequisites.pop_back();
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
GTEST_SKIP();
}
test_config.prerequisites.pop_back();
@ -1047,6 +1080,14 @@ TEST(PairStyle, single)
GTEST_SKIP();
}
if (!pair->compute_flag) {
std::cerr << "Pair style disabled" << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
GTEST_SKIP();
}
// The single function in EAM is different from what we assume
// here, therefore we have to skip testing those pair styles.
if ((test_config.pair_style.substr(0, 3) == "eam") ||
@ -1262,9 +1303,18 @@ TEST(PairStyle, extract)
}
GTEST_SKIP();
}
Pair *pair = lmp->force->pair;
void *ptr = nullptr;
int dim = 0;
if (!pair->compute_flag) {
std::cerr << "Pair style disabled" << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
GTEST_SKIP();
}
void *ptr = nullptr;
int dim = 0;
for (auto &extract : test_config.extract) {
ptr = pair->extract(extract.first.c_str(), dim);
EXPECT_NE(ptr, nullptr);

90
unittest/force-styles/tests/kspace-ewald.yaml Normal file
View File

@ -0,0 +1,90 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 16:24:37 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
pair_modify compute no
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
input_file: in.fourmol
pair_style: coul/long 8.0
pair_coeff: ! |
* *
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
21 5.1865366949828340e-01 5.4317145701042313e-01 -1.1631741076591826e+00
22 -2.9464392578389154e-01 -1.2315564069397771e-01 5.8314694239034537e-01
23 -2.8787383348123141e-01 -2.9290360518755271e-01 5.5633005396803725e-01
19 -2.5925238656641114e-01 -7.7445922519024368e-01 7.7104511596189840e-01
18 7.3018610540764362e-01 1.5461055670151038e+00 -1.3881536264098457e+00
20 -3.9378990654178680e-01 -7.0329956300491681e-01 7.3166048501802450e-01
28 5.7108983323284834e-01 -9.1775706639800869e-01 5.4074973616906874e-01
4 1.6297859881038013e-01 2.8852601805448030e-02 -7.8017660002613662e-02
10 -5.1661247919076315e-02 1.1067475077169277e-01 -1.4424117291445063e-02
11 -8.4669875945943968e-02 1.5095743463211175e-01 -3.9244483347652757e-02
12 4.5741440577763515e-01 -4.2654712552449048e-01 3.4699693870060742e-02
14 -1.7228226924755827e-01 1.3656996830861831e-01 1.0360775552908682e-02
3 -3.4431684378643801e-02 -9.3072637218381445e-03 1.9955288801521635e-02
6 5.6481531228200665e-01 4.1679985765871463e-01 -6.7651881147911153e-01
7 -3.4209721978750263e-01 -3.9984396831970670e-01 3.9336252837675573e-01
15 -1.3781820350751567e-01 8.5592039476758322e-02 -1.4389247636706383e-02
8 -1.4129044569095472e-01 -6.1689555678793007e-01 3.3944432308292943e-01
9 1.8222478940751916e-01 3.2011243047943372e-01 5.0862878355165030e-02
16 -3.4310225376566400e-01 4.3356489402218990e-01 5.3260202948641322e-01
17 1.3398758000490049e-01 -4.1297852445140776e-01 -7.8816943288763353e-01
5 1.6019985134449477e-01 7.5436361467604754e-02 -3.7764143515459606e-02
13 -1.5597032418106432e-01 1.1611461366044702e-01 2.6848241030334750e-02
2 2.1693903829318817e-01 -2.7927861552229305e-01 -1.3475460244562354e-01
1 -5.2206771887658943e-01 8.2092716641334329e-02 2.1545324956261508e-01
27 -8.5924682160715782e-01 1.6508884428561106e+00 -9.3704327419507161e-01
29 4.1169480682986315e-01 -8.0573566099654348e-01 4.4310526866546374e-01
24 6.2598634622894167e-02 1.7443480404415288e+00 -2.7842233968885233e-01
25 1.2975379714426077e-01 -7.0440473186448149e-01 2.2596057943898584e-01
26 -2.2233830537492869e-01 -9.7471462858413116e-01 7.4488656828669883e-02
run_vdwl: 0
run_coul: 0
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_forces: ! |2
21 5.2076835975486691e-01 4.5601795499973558e-01 -1.1110809178173753e+00
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20 -4.2037849752144973e-01 -7.3410538126156533e-01 7.0882595972074158e-01
28 5.7544277372884678e-01 -9.1125861496507965e-01 5.1442393569132128e-01
4 1.6406845115729854e-01 2.7543539883769418e-02 -8.1678227354518865e-02
10 -5.3387959585852449e-02 1.1160921489579331e-01 -1.9059202702325560e-02
11 -8.6636270972111143e-02 1.5449691819383507e-01 -4.3272636382879377e-02
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27 -8.6788944488631092e-01 1.6456010755499724e+00 -8.8866425392486648e-01
29 4.1466363894324065e-01 -8.0453174714178211e-01 4.1596367608693868e-01
24 7.6971773481289488e-02 1.6938942477865231e+00 -2.6190446160899106e-01
25 1.1759949732622851e-01 -6.8186152759768226e-01 2.1305657333424061e-01
26 -2.2405386988235390e-01 -9.4807680646299108e-01 6.5202747884286760e-02
...

93
unittest/force-styles/tests/kspace-ewald_disp.yaml Normal file
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@ -0,0 +1,93 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 22:54:40 202
epsilon: 5e-12
prerequisites: ! |
atom full
pair lj/long/coul/long
kspace ewald/disp
pre_commands: ! ""
post_commands: ! |
pair_modify compute no
kspace_style ewald/disp 1.0e-8
kspace_modify gewald 0.2
input_file: in.fourmol
pair_style: lj/long/coul/long long long 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
21 3.5044728007413473e-01 -9.3409533495151215e-02 -2.8351450447501009e-01
22 -1.9393531818640991e-01 7.4463999162627650e-02 9.1938587186188733e-02
23 -1.4010553194497077e-01 3.6854246593134396e-02 1.1346923195883814e-01
19 -1.2237096830862593e-01 -1.4978784415932478e-01 1.1091393121099030e-01
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20 -1.7728898716521471e-01 -1.6922685069135737e-01 1.4537920894336245e-01
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4 5.2554389464700868e-02 7.2271268686880377e-03 8.6550872490401814e-03
10 -1.9865942211620951e-02 2.3170767946339311e-02 2.3113981421879221e-02
11 -2.6965011515672752e-02 3.2958817030299577e-02 2.8029380859552581e-02
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14 -4.7514998524225027e-02 2.4068382318264563e-02 2.8699425945735144e-02
3 -9.5339021942424333e-03 -1.5009950450696385e-03 -2.3819810623586304e-03
6 1.1969118776453400e-01 7.6156776068362853e-02 8.2711924684665580e-02
7 -6.3737092533241904e-02 -8.6274573857585524e-02 -8.0062125934028949e-02
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8 -4.1500792212087450e-03 -1.0975545965190982e-01 -1.1358527334245705e-01
9 3.7842614099269489e-03 5.8434687161701762e-02 7.4791461309593285e-02
16 -1.9966970504496079e-01 1.6201763783265064e-01 1.8917078304656004e-01
17 1.3607284199842012e-01 -1.4862839999630270e-01 -1.4057939015781190e-01
5 5.1134384959283588e-02 9.7306210859324036e-03 1.0481701139308368e-02
13 -6.0482957431925395e-02 2.6861445702503699e-02 3.7732017124094949e-02
2 4.2129544046531013e-02 -6.0613304617333219e-02 7.1897086989516967e-02
1 -1.5359682600746591e-01 3.1513935569027332e-02 -7.6362715065790149e-02
27 -3.3268495571288625e-01 1.7659957024928821e-01 -1.8831493456188514e-01
29 1.5756663368004187e-01 -5.6921648551559623e-02 8.3950498464223297e-02
24 1.7823848658639291e-01 3.1271104176745662e-01 1.4077266680681405e-01
25 -2.7159534078638990e-02 -1.2483501476536486e-01 -2.5848902354118405e-02
26 -1.3978026154384118e-01 -1.7836244842988697e-01 -8.7287038433335074e-02
run_vdwl: 0
run_coul: 0
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_forces: ! |2
21 3.5455481895372609e-01 -1.1747213799606931e-01 -2.7153323698836263e-01
22 -1.9597329228971030e-01 8.6163188748671043e-02 8.8768448969550398e-02
23 -1.4069009202321978e-01 4.7155301528435702e-02 1.0864344741902889e-01
19 -1.2638062952721285e-01 -1.5702881490198306e-01 1.0991030898118467e-01
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20 -1.8426473351667028e-01 -1.8001654992675339e-01 1.4247375482690294e-01
28 2.1494386716472622e-01 -1.1601201834085181e-01 1.1525947738626424e-01
4 5.2770066475408009e-02 6.8071164226195359e-03 6.7183443764792031e-03
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11 -2.7729826204133584e-02 3.4328453007554646e-02 2.6048669604111854e-02
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7 -6.2265418927775130e-02 -8.7713387989539010e-02 -7.0417651015392033e-02
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8 -1.0392109030308579e-04 -1.1124471896924665e-01 -1.0008801432982679e-01
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16 -2.0359253373835512e-01 1.6630353142205662e-01 1.7862190375297360e-01
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13 -6.1288731983262019e-02 2.7276880193503682e-02 3.5414115912437948e-02
2 3.7999520337955200e-02 -6.4313758942463967e-02 6.5390226490930597e-02
1 -1.4970266486362649e-01 3.4372403672876202e-02 -6.5598363251004863e-02
27 -3.3409553366583589e-01 1.7551465655108667e-01 -1.7845147145117968e-01
29 1.5796367096457195e-01 -5.6659796493483371e-02 7.8178423101572581e-02
24 1.8405465572886232e-01 3.1006078095362211e-01 1.3971862547044434e-01
25 -3.1717403234978236e-02 -1.2410865812518451e-01 -2.8711571503467006e-02
26 -1.4176552932905223e-01 -1.7697381880523280e-01 -8.6876906628073472e-02
...

89
unittest/force-styles/tests/kspace-msm.yaml Normal file
View File

@ -0,0 +1,89 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 16:24:16 202
epsilon: 5e-11
prerequisites: ! |
atom full
pair coul/msm
kspace msm
pre_commands: ! ""
post_commands: ! |
pair_modify compute no
kspace_style msm 1.0e-4
kspace_modify cutoff/adjust no
kspace_modify pressure/scalar no # required for USER-OMP with msm
input_file: in.fourmol
pair_style: coul/msm 12.0
pair_coeff: ! |
* *
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
8 1.6854633689262176e-02 -5.3889877013588897e-02 -1.8285642394974652e-01
10 -2.0672900504789076e-02 1.6267660397450753e-02 3.1642325617085749e-02
11 -2.6077347154308362e-02 2.5698647975433354e-02 3.9926142487441321e-02
12 1.3654719159291959e-01 -4.6387879848293581e-02 -1.2630362459819144e-01
13 -5.8109748793923867e-02 2.0198435165201065e-02 4.3686597342588833e-02
14 -4.1188291677340401e-02 1.5483839448333378e-02 3.3581503274580475e-02
21 3.8912194870992411e-01 -1.8828921633907061e-01 -2.4484558396330772e-01
22 -2.1179780459421113e-01 1.1630259668318758e-01 5.7538328830163223e-02
23 -1.5378773433013196e-01 8.2471585685037790e-02 8.8670855699777451e-02
2 2.8269278524385981e-02 -3.4942207920179560e-02 1.0640770297542697e-01
3 -8.1680189465386487e-03 -4.8785986221933948e-04 -5.6695928705039408e-03
4 4.7243507011203875e-02 5.7225810677036214e-03 2.2981157415777751e-02
6 8.8800593109410506e-02 3.0616972893154053e-02 1.7757857593900081e-01
7 -5.0486939698542926e-02 -4.9269456481661235e-02 -1.4635709147687803e-01
19 -1.1497979411501752e-01 -9.8017275380857638e-02 6.3040972959571770e-02
15 -4.1921005103050787e-02 4.6161233544482179e-03 4.0635456166781297e-02
18 2.9446307550914391e-01 2.1107871134197267e-01 -2.3822295188757561e-01
20 -1.7622648355130471e-01 -1.3725908418675883e-01 1.0944379079200225e-01
9 -1.8208650616643934e-02 2.4182790534936032e-02 9.4524210516868185e-02
27 -3.3273527730870717e-01 2.9848870486028883e-02 -1.1257620438329453e-01
28 2.1291483938325045e-01 -4.0520384302646095e-02 8.8122927793408815e-02
29 1.5537778047382528e-01 2.1826593660998664e-02 4.1685376599454566e-02
16 -2.2170937444674826e-01 1.5851926934095659e-01 1.9868545500611781e-01
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1 -1.2431042274554520e-01 1.9802439635164294e-02 -1.2934560805652109e-01
5 4.3987668885808254e-02 2.8248082526437083e-03 1.9808257579061947e-02
25 -4.8606884549553260e-02 -7.5467587141116996e-02 -5.3747830520043643e-02
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26 -1.4967846816434563e-01 -1.1230654336245335e-01 -1.1936419612620909e-01
run_vdwl: 0
run_coul: 0
run_stress: ! |2-
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run_forces: ! |2
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11 -2.6787203590662192e-02 2.7002448821367347e-02 3.7866163729568809e-02
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13 -5.8902152396003826e-02 2.0637558263331083e-02 4.1449659923341826e-02
14 -4.2055621175489395e-02 1.5988551318080933e-02 3.1691352487934213e-02
21 3.9431124250062455e-01 -2.0865402929544438e-01 -2.3516889054524270e-01
22 -2.1464373504867226e-01 1.2609160477017470e-01 5.6063357195067547e-02
23 -1.5462425801748647e-01 9.1610017953232106e-02 8.5280739401894123e-02
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4 4.7356392723137478e-02 5.3496606673623824e-03 2.0930641412981482e-02
6 8.6205325437296670e-02 3.1132151345670982e-02 1.6403496748115701e-01
7 -4.8367922084493462e-02 -5.0733818464368745e-02 -1.3677089016914162e-01
19 -1.1862451953929101e-01 -1.0492932711074587e-01 6.3193927386419380e-02
15 -4.2539948683218476e-02 4.3351294215930305e-03 3.8232440914748929e-02
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20 -1.8235374654924874e-01 -1.4741020976340594e-01 1.0779510619260978e-01
9 -2.0919460267992115e-02 2.5416730672516093e-02 8.6327071965656921e-02
27 -3.3313001103513895e-01 2.9233201786272634e-02 -1.0541289395459620e-01
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16 -2.2510467034624776e-01 1.6316164467757852e-01 1.8773843594214473e-01
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1 -1.2074180601843908e-01 2.3119965975574454e-02 -1.1855151386610419e-01
5 4.3722499283368813e-02 2.9084411025684402e-03 1.7532314875818043e-02
25 -5.3068186518768275e-02 -7.6798200522567334e-02 -5.5933369221127897e-02
24 2.2457634351109992e-01 1.9425829869099293e-01 1.9852929969619143e-01
26 -1.5210252771717556e-01 -1.1352200866277845e-01 -1.1787522435544508e-01
...

93
unittest/force-styles/tests/kspace-msm_cg.yaml Normal file
View File

@ -0,0 +1,93 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 16:31:50 202
epsilon: 5e-11
prerequisites: ! |
atom full
pair coul/msm
kspace msm/cg
pre_commands: ! ""
post_commands: ! |
set atom 22*23 charge 0.0
set atom 25*26 charge 0.0
set atom 28*29 charge 0.0
set type 5 charge 0.0
pair_modify compute no
kspace_style msm/cg 1.0e-4
kspace_modify cutoff/adjust no
kspace_modify pressure/scalar no # required for USER-OMP with msm
input_file: in.fourmol
pair_style: coul/msm 12.0
pair_coeff: ! |
* *
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
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10 -3.7227528513870740e-02 3.4000589438744747e-02 1.2821885237836126e-02
11 -4.7187604130568883e-02 4.7054362471864793e-02 1.4123724717292232e-02
12 1.5935363342172135e-01 -9.9011041353291002e-02 -5.3189687115617931e-02
13 -4.8661314295324401e-02 3.6378574474538385e-02 1.6331990526451255e-02
14 -5.1670587450935085e-02 2.8434369312246469e-02 1.4892499425358191e-02
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
2 -6.3803798860752908e-02 -9.8846455225958058e-02 6.0360708033755636e-02
3 -4.8954246963172623e-04 -2.5531455778528099e-04 -2.0697546794159350e-03
4 1.9646425136223420e-02 -4.2178815801842042e-03 1.3037507452514387e-02
6 -1.2183707837811819e-01 1.1021614933614868e-01 8.4976234531387793e-02
7 1.4113774400564663e-01 -1.1309454167721959e-01 -9.7621024708978293e-02
19 -1.7427550285046342e-01 -1.4983923918077546e-01 1.0789288885106534e-01
15 -5.2529892688885652e-02 1.7652304932172073e-02 1.9480893863568292e-02
18 3.9271909538354588e-01 3.2257764528977328e-01 -2.5211226693753880e-01
20 -1.8928226007050641e-01 -1.9160709381943167e-01 1.1104534952464629e-01
9 -1.2634281349724816e-01 9.7580685222628416e-02 2.7586059016072959e-02
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
16 -2.7239028975183571e-01 2.5159165644314835e-01 1.1068980752736347e-01
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1 2.9445720181584745e-02 1.0013407583491180e-01 -3.8229781275868159e-02
5 8.2665307044649458e-03 6.3935521690336060e-03 -1.1084304299826867e-03
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_vdwl: 0
run_coul: 0
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_forces: ! |2
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...

88
unittest/force-styles/tests/kspace-pppm.yaml Normal file
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@ -0,0 +1,88 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 16:24:22 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
kspace pppm
pre_commands: ! ""
post_commands: ! |
pair_modify compute no
kspace_style pppm 1.0e-6
kspace_modify gewald 0.3
input_file: in.fourmol
pair_style: coul/long 8.0
pair_coeff: ! |
* *
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
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...

92
unittest/force-styles/tests/kspace-pppm_cg.yaml Normal file
View File

@ -0,0 +1,92 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 16:32:01 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
kspace pppm/cg
pre_commands: ! ""
post_commands: ! |
set atom 22*23 charge 0.0
set atom 25*26 charge 0.0
set atom 28*29 charge 0.0
set type 5 charge 0.0
pair_modify compute no
kspace_style pppm/cg 1.0e-6
kspace_modify gewald 0.3
input_file: in.fourmol
pair_style: coul/long 8.0
pair_coeff: ! |
* *
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
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run_coul: 0
run_stress: ! |2-
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run_forces: ! |2
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...

98
unittest/force-styles/tests/kspace-pppm_disp.yaml Normal file
View File

@ -0,0 +1,98 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 5 00:09:10 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
pair lj/long/coul/long
kspace pppm/disp
pre_commands: ! ""
post_commands: ! |
pair_modify compute no
kspace_style pppm/disp 1.0e-5
kspace_modify gewald 0.3
kspace_modify force/disp/real 0.001
kspace_modify force/disp/kspace 0.005
input_file: in.fourmol
pair_style: lj/long/coul/long long long 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
epsilon 2
sigma 2
cut_coul 0
natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
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26 -2.2373487376439977e-01 -9.7568182057979824e-01 7.4809453897470679e-02
run_vdwl: 0
run_coul: 0
run_stress: ! |2-
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run_forces: ! |2
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14 -1.7352387660876287e-01 1.3778155898528849e-01 5.6139016025480220e-03
3 -3.4234048104384109e-02 -9.1015874713007115e-03 2.1083404416076593e-02
6 5.5941228676199550e-01 4.1221869441491599e-01 -7.0564176413559809e-01
7 -3.4274893263470141e-01 -4.0528059127777771e-01 4.1318096483327083e-01
15 -1.3840333408815653e-01 8.4271099031796401e-02 -2.1720799488299507e-02
8 -1.2777293454084512e-01 -6.1501767174147171e-01 3.7303556413311678e-01
9 1.7136277006404335e-01 3.1598035915671635e-01 2.7526713981471197e-02
16 -3.5551213024667144e-01 4.4037756147175211e-01 5.0887664928278642e-01
17 1.4432977109510656e-01 -4.0683056537227558e-01 -7.6285063946774656e-01
5 1.5842516917697222e-01 7.5103990528937709e-02 -4.3424984281193339e-02
13 -1.5789989329551127e-01 1.1687908739432996e-01 2.0961753133582117e-02
2 2.0269474561523379e-01 -2.8606588239794223e-01 -1.4735225596996018e-01
1 -5.1093461453486033e-01 8.4815022085316230e-02 2.4050143047391598e-01
27 -8.7191819163696527e-01 1.6494367603842153e+00 -8.8912982282239583e-01
29 4.1699889708595378e-01 -8.0699636408609254e-01 4.1625136991022682e-01
24 8.1033095859629783e-02 1.6944167823938030e+00 -2.6303506597244464e-01
25 1.1553491354529748e-01 -6.8206587058617352e-01 2.1364870509113246e-01
26 -2.2543140440581158e-01 -9.4901345456898545e-01 6.5503109356079225e-02
...

104
unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml Normal file
View File

@ -0,0 +1,104 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 5 00:09:10 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
pair lj/long/tip4p/long
kspace pppm/disp/tip4p
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! |
pair_modify compute no
kspace_style pppm/disp/tip4p 1.0e-5
kspace_modify gewald 0.3
kspace_modify force/disp/real 0.001
kspace_modify force/disp/kspace 0.005
input_file: in.fourmol
pair_style: lj/long/tip4p/long long long 5 2 5 1 0.15 10.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.0 1.0
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
epsilon 2
sigma 2
cut_coul 0
qdist 0
typeO 0
typeH 0
typeA 0
typeB 0
natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
8 1.2955046496377255e-02 -6.6644318339745523e-01 3.6413943747418454e-01
10 -7.3015796048187712e-02 1.2480718880280404e-01 -2.0172970891751900e-02
11 -1.0863356587492712e-01 1.7097987412308799e-01 -5.0582903747712245e-02
12 4.8721176011348438e-01 -4.8041925657365342e-01 8.5681372934886105e-02
13 -1.5527402383934685e-01 1.3675962624595742e-01 2.5197322712719769e-03
14 -1.7692340864858530e-01 1.4738698088720562e-01 -5.9019771622772525e-03
21 2.7454045646002662e-01 2.3702010013833144e-01 -4.3872831501817877e-01
22 -1.5462653096694848e-01 1.6426358109309678e-02 2.4545871232911606e-01
23 -1.6487778785880655e-01 -1.6162636412695031e-01 2.0032606387423446e-01
2 2.1108632023333343e-01 -2.6901670462564520e-01 -1.0219854956792890e-01
3 -3.2085619077619629e-02 -8.5681369120191846e-03 1.9107147082695227e-02
4 1.6046739935898205e-01 1.9921909138252911e-02 -6.9077292077883864e-02
6 4.5108296364026562e-01 4.3544047459367274e-01 -6.5649868172247394e-01
7 -2.6454684885386442e-01 -4.1792035636128017e-01 3.6600344459045747e-01
19 -2.6634782620684344e-01 -7.9463098796675102e-01 8.2414723148849389e-01
15 -1.4842313193417747e-01 1.0174297897336357e-01 -2.7004743294477676e-02
18 7.5382626629171579e-01 1.5841852871626172e+00 -1.4828198597719542e+00
20 -4.0055894042256035e-01 -7.3228738017286865e-01 7.7202647028843197e-01
9 7.0863775649565766e-02 3.4518217463760981e-01 7.0803012542115136e-03
27 -5.8719851295758663e-01 8.8958963685605452e-01 -5.8809833244399468e-01
28 4.3733312341988884e-01 -5.0358296781125411e-01 3.5881031592387541e-01
29 2.2341867275925006e-01 -4.2588540611742609e-01 2.5444124758312692e-01
16 -4.9012763161915968e-01 5.2940273337397337e-01 5.3300042490327859e-01
17 2.9846543084066207e-01 -4.4974114769898949e-01 -7.7920864949751512e-01
1 -5.0859396563260495e-01 6.4569962692111751e-02 2.0536438319367664e-01
5 1.4418951508537778e-01 6.8595375215312185e-02 -4.2312434196436877e-02
25 9.5803452863627334e-02 -3.6014737758988280e-01 8.8669658849959268e-02
24 1.6665548817064685e-01 1.0184912063236231e+00 -4.5868189178091571e-03
26 -2.5666608144198566e-01 -6.2023259791911145e-01 -5.9584415731505476e-02
run_vdwl: 0
run_coul: 0
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_forces: ! |2
8 2.2755127418193653e-02 -6.6244111341856127e-01 3.9507477142358688e-01
10 -7.4235803547032575e-02 1.2547813301106966e-01 -2.4340676994152308e-02
11 -1.0999589290511480e-01 1.7400899022219574e-01 -5.4305967639893017e-02
12 4.9188838997932643e-01 -4.7920999533252512e-01 1.0335757604839602e-01
13 -1.5676903750934484e-01 1.3683867198176497e-01 -2.5546974252071853e-03
14 -1.7824234455718760e-01 1.4834823301136213e-01 -1.0253769467197785e-02
21 2.7663066392490238e-01 1.8585830147489826e-01 -4.1028671092043179e-01
22 -1.5264342399799424e-01 4.1845204862800980e-02 2.3292791231181875e-01
23 -1.6598780624718848e-01 -1.4216125377787728e-01 1.8665118852067983e-01
2 1.9660742361202777e-01 -2.7683464562350224e-01 -1.1648273172789925e-01
3 -3.1817888397655536e-02 -8.3177125596614540e-03 2.0143346803180754e-02
4 1.6135377083312785e-01 1.8615530314431486e-02 -7.2800289973365351e-02
6 4.4643064775342434e-01 4.2893505076831501e-01 -6.8775741743265817e-01
7 -2.6518427143059620e-01 -4.2146565969330779e-01 3.8803571987575602e-01
19 -2.7815547522757156e-01 -8.1074285404842006e-01 8.0492927378732271e-01
15 -1.4863974813164649e-01 1.0007625522926017e-01 -3.4183752770552092e-02
18 7.9666865236720674e-01 1.6364425505208600e+00 -1.4284227528504356e+00
20 -4.2645428445362227e-01 -7.6107435172402116e-01 7.4532895028012258e-01
9 6.2628418722024098e-02 3.3997742016022942e-01 -1.1045993521066942e-02
27 -5.9057691296948023e-01 8.8625213081514520e-01 -5.6159426164937343e-01
28 4.3869841496745338e-01 -4.9934397596427460e-01 3.4410895587468782e-01
29 2.2561766442917230e-01 -4.2579408730022239e-01 2.3941365119325766e-01
16 -4.9738250421898594e-01 5.3394436910964360e-01 5.1450377999736829e-01
17 3.0388696425163175e-01 -4.4468807844456060e-01 -7.6073416443984676e-01
1 -4.9416817512867767e-01 6.9132051029705432e-02 2.2792064131167419e-01
5 1.4214216789460674e-01 6.8039654886113798e-02 -4.6938009063112185e-02
25 8.5371877617922767e-02 -3.4926154571278067e-01 8.3162407279370673e-02
24 1.7395938705450828e-01 9.9287243622129417e-01 -2.8130582480524373e-03
26 -2.5438600210343015e-01 -6.0532971001937597e-01 -6.1043920583978596e-02
...

90
unittest/force-styles/tests/kspace-pppm_tip4p.yaml Normal file
View File

@ -0,0 +1,90 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 16:24:28 202
epsilon: 1e-13
prerequisites: ! |
atom full
pair tip4p/long
kspace pppm/tip4p
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! |
pair_modify compute no
kspace_style pppm/tip4p 1.0e-6
kspace_modify gewald 0.3
input_file: in.fourmol
pair_style: tip4p/long 5 2 5 1 0.15 10.0
pair_coeff: ! |
* *
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
8 1.1921051999659532e-02 -6.6503918133869055e-01 3.6457469662832587e-01
10 -7.2960414851980515e-02 1.2459882570790733e-01 -2.0557716969857687e-02
11 -1.0864385068999977e-01 1.7076025996515692e-01 -5.0747096161302414e-02
12 4.8652542445346686e-01 -4.7999566127101656e-01 8.6577016468767379e-02
13 -1.5505219503345941e-01 1.3668728881541059e-01 2.3620779196346078e-03
14 -1.7702961002752693e-01 1.4726459116336785e-01 -5.8241115232852544e-03
21 2.7191955094066944e-01 2.3592012427573444e-01 -4.3880351204153095e-01
22 -1.5281287443492195e-01 1.7047539507905031e-02 2.4501695421454467e-01
23 -1.6433850795141611e-01 -1.6112835784404433e-01 2.0054716469839456e-01
2 2.1133683960973745e-01 -2.6863101617815471e-01 -1.0257536104562640e-01
3 -3.2007450377182521e-02 -8.5824787767274768e-03 1.9056083072171708e-02
4 1.6015900323129503e-01 2.0046662556320961e-02 -6.9115714581014079e-02
6 4.5048678956625748e-01 4.3413340867398648e-01 -6.5941453799117833e-01
7 -2.6428461189109337e-01 -4.1576174966615725e-01 3.6714823423577370e-01
19 -2.6581236047254825e-01 -7.9371904002643301e-01 8.2500579422256992e-01
15 -1.4813444730152320e-01 1.0169696956939388e-01 -2.7471996121832182e-02
18 7.5295016829067707e-01 1.5809149798801962e+00 -1.4824514952710208e+00
20 -4.0051255403603270e-01 -7.3079579085126212e-01 7.7304133158588817e-01
9 7.1395916732501286e-02 3.4478312678448186e-01 8.6964815962829040e-03
27 -5.8419070747836588e-01 8.8702468383613242e-01 -5.8766083085628029e-01
28 4.3685554856863890e-01 -5.0281523811716922e-01 3.5851691907775890e-01
29 2.2141953278896287e-01 -4.2425048718040281e-01 2.5409707750424182e-01
16 -4.8967391063528742e-01 5.2911039562682749e-01 5.3547659819298044e-01
17 2.9812723898590610e-01 -4.4985167893831207e-01 -7.8174248792896894e-01
1 -5.0659134677314954e-01 6.3236387648241049e-02 2.0345252420205118e-01
5 1.4373116828850599e-01 6.8642461915548458e-02 -4.1989955714487777e-02
25 9.7603553846683441e-02 -3.6007435676382482e-01 8.8424329228928719e-02
24 1.6352022150194268e-01 1.0183892035491851e+00 -3.9698469622959955e-03
26 -2.5590716685041681e-01 -6.1961187252360139e-01 -5.9668619679632121e-02
run_vdwl: 0
run_coul: 0
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_forces: ! |2
8 2.1750663630862879e-02 -6.6107455002064497e-01 3.9548880092737321e-01
10 -7.4182059400476397e-02 1.2527324719157631e-01 -2.4725407105719986e-02
11 -1.1001056908727042e-01 1.7379666841671579e-01 -5.4471136162800235e-02
12 4.9120166434758927e-01 -4.7880127390382993e-01 1.0426194608298796e-01
13 -1.5654516872337484e-01 1.3676941444076834e-01 -2.7143405414484542e-03
14 -1.7835613370095138e-01 1.4823639812367995e-01 -1.0191553664168348e-02
21 2.7395343006383405e-01 1.8475152808644335e-01 -4.1038545618012684e-01
22 -1.5079203752403914e-01 4.2476685034005000e-02 2.3252787926638796e-01
23 -1.6542016451010194e-01 -1.4166824269928646e-01 1.8686936039598995e-01
2 1.9686628676608359e-01 -2.7647992818485440e-01 -1.1682378805001441e-01
3 -3.1740476737278839e-02 -8.3322063559251886e-03 2.0091489406047627e-02
4 1.6104327372087407e-01 1.8740359343432603e-02 -7.2842923742213808e-02
6 4.4582081641640081e-01 4.2765975618869406e-01 -6.9065804140923281e-01
7 -2.6491830003856898e-01 -4.1932903961888013e-01 3.8920400508111164e-01
19 -2.7758996834428540e-01 -8.0979184496537215e-01 8.0581380576548423e-01
15 -1.4835095818811750e-01 1.0002635324433976e-01 -3.4651819219856168e-02
18 7.9580551193667981e-01 1.6330892845776124e+00 -1.4280843933893035e+00
20 -4.2643861717347870e-01 -7.5953834998145642e-01 7.4633957491615588e-01
9 6.3138767419148076e-02 3.3960523387770963e-01 -9.4174074595916365e-03
27 -5.8762776661022798e-01 8.8370142352479475e-01 -5.6114171007003544e-01
28 4.3825401851051293e-01 -4.9857983011401458e-01 3.4381309450929098e-01
29 2.2363392285922160e-01 -4.2417186007794400e-01 2.3903729312586630e-01
16 -4.9694734554213971e-01 5.3366133353882772e-01 5.1699845182335014e-01
17 3.0356874594834365e-01 -4.4479707602841817e-01 -7.6330195947789004e-01
1 -4.9219502771896501e-01 6.7825997224847945e-02 2.2598593166601669e-01
5 1.4169065562126218e-01 6.8087179469616468e-02 -4.6611712468708329e-02
25 8.7121200182391528e-02 -3.4920803755081598e-01 8.2914509369063472e-02
24 1.7089946501654973e-01 9.9278766934932650e-01 -2.2010464152487264e-03
26 -2.5363382914047833e-01 -6.0471629213094835e-01 -6.1123446978768432e-02
...

1
unittest/force-styles/tests/mol-pair-coul_long.yaml
View File

@ -5,6 +5,7 @@ epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic

90
unittest/force-styles/tests/mol-pair-coul_long_cs.yaml Normal file
View File

@ -0,0 +1,90 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 23:30:50 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long/cs
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: coul/long/cs 8.0
pair_coeff: ! |
* *
extract: ! |
cut_coul 0
natoms: 29
init_vdwl: 0
init_coul: 225.8219568135
init_stress: ! |-
-2.2776030302342409e+01 -4.2843470334025362e+01 -3.8745929564195862e+01 4.4975575763288642e+00 -6.5239832891079610e+00 9.6798541916917582e+00
init_forces: ! |2
21 1.9010139700156730e+00 4.3700917983085974e+00 -8.9045247624018149e+00
22 1.8130437129884927e+00 -5.6895493784341200e-01 5.9170272848607368e+00
23 -4.1219105666344991e+00 -3.3952316262870408e+00 3.4829687230600084e+00
19 1.9898965577837169e+00 -7.2114439439088152e-01 5.5206074906535889e+00
18 3.7308630209004146e-01 4.7998476960848304e+00 -7.8831423825015614e+00
20 -2.9125979830733142e+00 -3.9866763610805807e+00 4.1251026214994555e+00
28 4.3292998774941402e+00 -4.2323275460559282e+00 3.5451123273065317e+00
4 -8.1190679765898111e-02 1.7944365146311845e-02 -2.4141703045128801e-01
10 -2.4288121580392044e-01 3.5327661859724091e-01 -2.3534697712154332e-01
11 -9.0103407177347317e-01 1.0275250960669116e+00 -5.6390298728093691e-01
12 2.8608410677156240e+00 -4.8238710795524847e-01 1.4290733045294830e+00
14 -1.0545122874142385e+00 3.5661685020760897e-01 -9.6049752741461325e-02
3 1.3693826999444256e-02 -8.3863442243295158e-02 1.5048441151712076e-02
6 1.4992666598950439e+00 -3.8833725403276640e+00 -2.5663615093805787e+00
7 -8.3229912302396070e-02 8.9143452512045418e-01 3.8205200981727954e+00
15 3.5432332302950614e-01 -2.0015570576537003e-01 -1.0109485477375155e+00
8 -1.5686386466714819e+00 4.5352737276007025e+00 2.3684530785901039e+00
9 1.6257223504955920e+00 -5.8113209079741779e+00 1.4164903376912898e+00
16 -7.3545627315699336e-01 -5.1158057431518333e-01 1.9199740776493879e+00
17 -2.4213449582517477e+00 6.1695947430657210e+00 -6.6398840698896198e+00
5 -5.4055707058054292e-01 6.6377048236663938e-01 -6.9686114176061228e-02
13 -7.3696227650188795e-02 -7.8953982149851509e-03 -1.7781264700662164e-01
2 -2.4233960930285819e-01 -2.8893811474711772e+00 -1.3219344630919592e+00
1 2.7149230614197992e+00 -3.8743371205811661e-01 3.1144613895852513e-01
27 -2.0210510791160727e+00 1.0033059153137000e+01 -3.6787222390785823e+00
29 -1.9216731797611686e+00 -5.8095974998011188e+00 1.1529822641872207e-01
24 -1.5674562368873191e+00 9.1625509493341504e+00 -5.0183358550473818e+00
25 3.0520951358585839e+00 -2.9340282851391573e+00 3.4109550071867183e+00
26 -2.0376358476395433e+00 -6.4756348181128294e+00 1.0099921801778666e+00
run_vdwl: 0
run_coul: 224.909791595302
run_stress: ! |-
-2.4177602814292069e+01 -4.3228752825592032e+01 -3.8432597525320709e+01 3.8957271613479412e+00 -7.5417472236596073e+00 8.9949599403585125e+00
run_forces: ! |2
21 2.0416794886091147e+00 4.2100965090459708e+00 -9.0267438408601972e+00
22 2.1218478911513245e+00 -3.5563073610421903e-01 6.0768302748052614e+00
23 -4.5631340939868421e+00 -3.4638965036055742e+00 3.4347765105210448e+00
19 2.4118529748326991e+00 -3.6910752315943762e-01 5.7130543603350770e+00
18 -1.0336891622024783e-01 4.3012434383628984e+00 -7.6231266860662128e+00
20 -2.8494011970062618e+00 -3.8456626213963014e+00 3.6585393754647328e+00
28 4.6284423963048207e+00 -4.3315057221698003e+00 3.6242081942246904e+00
4 -7.1953310564946832e-02 1.5675914712206078e-02 -2.4547713670936208e-01
10 -2.4457485596029208e-01 3.4620222522117688e-01 -2.4227354094872239e-01
11 -8.9962085609084486e-01 1.0300989098518474e+00 -5.4674509659548587e-01
12 2.8517309657923398e+00 -4.6397498005356264e-01 1.4379840578432590e+00
14 -1.0565638126860279e+00 3.6536084059055074e-01 -8.7293264927138903e-02
3 1.2440883438640870e-02 -8.6206239949923519e-02 1.3270160992097497e-02
6 1.4614323529841164e+00 -3.8541246848405040e+00 -2.4608061329561579e+00
7 -4.3960561894726351e-02 8.7400024647297159e-01 3.7021884749324676e+00
15 3.6852796428469686e-01 -2.2242575972581050e-01 -1.0312037660015649e+00
8 -1.4843979005923720e+00 4.4911176200388567e+00 2.3473494125841738e+00
9 1.6148096644287326e+00 -5.8867831951190617e+00 1.5179754686017131e+00
16 -7.3889369977643693e-01 -5.2111425813025991e-01 1.9426871642187142e+00
17 -2.4555731608117699e+00 6.3034509950719739e+00 -6.7474052127708477e+00
5 -5.2622847952600738e-01 6.6333495264194897e-01 -7.3638944753004559e-02
13 -8.2902159761750971e-02 -1.8154693098295965e-02 -1.7588960755143909e-01
2 -3.1547033848566997e-01 -2.9225831340716777e+00 -1.3102611125750512e+00
1 2.7109612254885977e+00 -3.6201808835192451e-01 3.0782343996496409e-01
27 -2.2318760687242349e+00 1.0309647811450557e+01 -3.6137215368153903e+00
29 -2.0246277637314947e+00 -5.9843044278271638e+00 -3.2160124293355415e-02
24 -1.8208924300115101e+00 9.5312229206385819e+00 -5.2831993407682569e+00
25 3.5479490574878976e+00 -2.8963008802866534e+00 3.8430963580027671e+00
26 -2.2582352589715415e+00 -6.8576589362093694e+00 8.8016209210122176e-01
...

91
unittest/force-styles/tests/mol-pair-coul_msm.yaml Normal file
View File

@ -0,0 +1,91 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 16:44:56 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair coul/msm
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
kspace_style msm 1.0e-4
kspace_modify compute no
kspace_modify cutoff/adjust no
kspace_modify pressure/scalar no # required for USER-OMP with msm
input_file: in.fourmol
pair_style: coul/msm 12.0
pair_coeff: ! |
* *
extract: ! |
cut_coul 0
natoms: 29
init_vdwl: 0
init_coul: 114.131380823567
init_stress: ! |-
-2.4267793355147003e+01 -4.5756717314405336e+01 -4.2967565251969454e+01 5.5703434526209152e+00 -6.0923265664647381e+00 1.1018048876055445e+01
init_forces: ! |2
8 -1.7266850086280570e+00 3.9708657316610525e+00 2.8915130874080965e+00
10 -2.7392540951455735e-01 4.4765423109594454e-01 -2.8146989002454059e-01
11 -9.5966465649506960e-01 1.1528003017434036e+00 -6.4309481410254510e-01
12 3.1819855904906871e+00 -8.6335323805036313e-01 1.5901475464385895e+00
13 -1.7042162098107971e-01 8.8783737515099811e-02 -1.9529591004959296e-01
14 -1.1856852995262988e+00 4.7789667006078451e-01 -1.1934090488469334e-01
21 2.0306479775722637e+00 5.1315180490906060e+00 -9.8207015722677120e+00
22 1.7292844789263975e+00 -8.2619000304741674e-01 6.4426326295415564e+00
23 -4.2559875194969408e+00 -3.7674932837504502e+00 3.9486661254474495e+00
2 -5.6424652447161196e-02 -3.1396305609590600e+00 -1.5595006425909899e+00
3 -1.2700244325544559e-02 -9.2560418603622879e-02 4.0737785689419818e-02
4 3.4781287717113779e-02 4.0994838448027114e-02 -3.4239928231455347e-01
6 1.9757075551378509e+00 -3.4960938952984835e+00 -3.4201638224875590e+00
7 -3.7518495546373970e-01 5.3993428557565670e-01 4.3601447050423028e+00
19 1.8459667650141325e+00 -1.3980307324241303e+00 6.2336430840961974e+00
15 2.5833470383476725e-01 -1.1906749600476060e-01 -1.0660304047406801e+00
18 8.0719125936685143e-01 6.1331715827504327e+00 -9.0265277397151191e+00
20 -3.1288246419556232e+00 -4.5655212779672061e+00 4.7507318794992930e+00
9 1.8258603130370965e+00 -5.5141845965111562e+00 1.3724848617094874e+00
27 -2.5417584601443872e+00 1.1648838626392756e+01 -4.5036469921263809e+00
28 4.6868038343367324e+00 -5.1092484627949588e+00 3.9981377814736256e+00
29 -1.6656557300256520e+00 -6.6361744834632246e+00 5.1318676181502421e-01
16 -8.5770053759373377e-01 -2.3622046277448552e-01 2.2531355238160549e+00
17 -2.4521443131306122e+00 5.8973233724387546e+00 -7.3263772881025035e+00
1 2.3169327669671684e+00 -3.2800493988399265e-01 6.5603473378102495e-01
5 -4.2395908028373730e-01 7.3603815207909984e-01 -1.2739661225669346e-01
25 3.2240507816108956e+00 -3.5600868521135762e+00 3.6846059064877492e+00
24 -1.7163479019410495e+00 1.0716416869709157e+01 -5.5167629682913111e+00
26 -2.1144772820587079e+00 -7.3303757449138764e+00 1.2129064317090015e+00
run_vdwl: 0
run_coul: 113.058275915621
run_stress: ! |-
-2.5695959459059903e+01 -4.5981163670332165e+01 -4.2433702831593934e+01 4.9052469418880120e+00 -7.1301489107310783e+00 1.0197236878083897e+01
run_forces: ! |2
8 -1.6241606017118224e+00 3.9340616378562987e+00 2.8844869968769271e+00
10 -2.7761090830631663e-01 4.4114683648260772e-01 -2.9059114451132745e-01
11 -9.6058004793649865e-01 1.1580598818661270e+00 -6.2754031455922199e-01
12 3.1741794393274620e+00 -8.4292213427956075e-01 1.6107420372089416e+00
13 -1.8014385045482115e-01 7.9043417736362892e-02 -1.9737482140352569e-01
14 -1.1875092158587197e+00 4.8600215697145560e-01 -1.1399760925591533e-01
21 2.1685842919313907e+00 4.8958241736387942e+00 -9.8875398979382254e+00
22 2.0543359042284735e+00 -5.7288028523336854e-01 6.5771296555274299e+00
23 -4.7062449920642138e+00 -3.8094491510487254e+00 3.8689547447821786e+00
2 -1.3947440143357007e-01 -3.1637607682942153e+00 -1.5506784217020082e+00
3 -1.3501459837129351e-02 -9.4693313819328565e-02 3.9215383972458911e-02
4 4.4390325890852268e-02 3.7461282908092169e-02 -3.4679112610166390e-01
6 1.9229818086142780e+00 -3.4765252263748523e+00 -3.3275985636150849e+00
7 -3.2865466163966656e-01 5.2742963614088179e-01 4.2528726901673508e+00
19 2.2635603443602026e+00 -1.0437750912632295e+00 6.3986651700010313e+00
15 2.7386113298990328e-01 -1.4253750156078876e-01 -1.0907260268397767e+00
18 3.7629548772825072e-01 5.6654721426313861e+00 -8.7189930954035635e+00
20 -3.1041979248087230e+00 -4.4566393135574707e+00 4.2630597429452211e+00
9 1.7990485359061625e+00 -5.5959888305461476e+00 1.4618557782995310e+00
27 -2.7656634085957443e+00 1.1908437182381663e+01 -4.3968858750106383e+00
28 5.0074553141505680e+00 -5.2000177034736668e+00 4.0672947171032261e+00
29 -1.7828903002033130e+00 -6.8026684885446400e+00 3.3258711529258089e-01
16 -8.7550733779057743e-01 -2.3897365239612584e-01 2.2704718792724470e+00
17 -2.4705765694223767e+00 6.0345388735728447e+00 -7.4206361562591194e+00
1 2.3257707680581112e+00 -3.0941336340598180e-01 6.5879977035669657e-01
5 -4.1240510929778024e-01 7.3494995912218164e-01 -1.3401800128741961e-01
25 3.7178613793477506e+00 -3.4866927689582266e+00 4.1071469225364883e+00
24 -1.9486310953135175e+00 1.1028753184737154e+01 -5.7541888913447776e+00
26 -2.3505728478586123e+00 -7.6942427732895267e+00 1.0642773408897548e+00
...

1
unittest/force-styles/tests/mol-pair-coul_table.yaml
View File

@ -5,6 +5,7 @@ epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic

90
unittest/force-styles/tests/mol-pair-coul_table_cs.yaml Normal file
View File

@ -0,0 +1,90 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 23:30:50 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long/cs
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: coul/long/cs 8.0
pair_coeff: ! |
* *
extract: ! |
cut_coul 0
natoms: 29
init_vdwl: 0
init_coul: 225.821984927182
init_stress: ! |-
-2.2776002872387920e+01 -4.2843445060892144e+01 -3.8745910045204191e+01 4.4975604666991176e+00 -6.5239626917158073e+00 9.6798538936277261e+00
init_forces: ! |2
21 1.9010139374546140e+00 4.3700918575705749e+00 -8.9045246772155924e+00
22 1.8130389893932197e+00 -5.6895717719468109e-01 5.9170251138163241e+00
23 -4.1219057163709110e+00 -3.3952294892870643e+00 3.4829706538869281e+00
19 1.9898928048136799e+00 -7.2114741041146613e-01 5.5206067212306644e+00
18 3.7308648513934378e-01 4.7998475240184755e+00 -7.8831424743877498e+00
20 -2.9125943930242175e+00 -3.9866733639959562e+00 4.1251039402757286e+00
28 4.3292951667819661e+00 -4.2323289861951165e+00 3.5451101405172691e+00
4 -8.1190542927721293e-02 1.7944481364375271e-02 -2.4141697164347317e-01
10 -2.4288117742573254e-01 3.5327649733681488e-01 -2.3534738668125518e-01
11 -9.0103425397533343e-01 1.0275253991309032e+00 -5.6390304122279067e-01
12 2.8608399096895663e+00 -4.8238764233218034e-01 1.4290735701217634e+00
14 -1.0545128498854950e+00 3.5661725051377308e-01 -9.6049790201168772e-02
3 1.3693912783441474e-02 -8.3863356330130367e-02 1.5048470378482809e-02
6 1.4992651614805905e+00 -3.8833698799560543e+00 -2.5663649572287612e+00
7 -8.3231516072711939e-02 8.9143397615556630e-01 3.8205169008028514e+00
15 3.5432260495583207e-01 -2.0015553606085518e-01 -1.0109480237644504e+00
8 -1.5686366631393296e+00 4.5352715642557344e+00 2.3684550349437608e+00
9 1.6257233455813296e+00 -5.8113188133700371e+00 1.4164914543751972e+00
16 -7.3545473637919756e-01 -5.1158256913565281e-01 1.9199744063496966e+00
17 -2.4213440002817790e+00 6.1695917970415932e+00 -6.6398811746989592e+00
5 -5.4055674354796213e-01 6.6377107695211957e-01 -6.9685902773611863e-02
13 -7.3695793131976245e-02 -7.8950422015042782e-03 -1.7781288928031846e-01
2 -2.4233908598163445e-01 -2.8893784044690562e+00 -1.3219339644533672e+00
1 2.7149211806923170e+00 -3.8743497802108734e-01 3.1144505549549539e-01
27 -2.0210509729162647e+00 1.0033059252683850e+01 -3.6787223209610680e+00
29 -1.9216684483031334e+00 -5.8095961666872364e+00 1.1530046700271843e-01
24 -1.5674559620210051e+00 9.1625512049747879e+00 -5.0183357005659195e+00
25 3.0520911184285584e+00 -2.9340306406410352e+00 3.4109528052289395e+00
26 -2.0376317618100521e+00 -6.4756324257094553e+00 1.0099945406526687e+00
run_vdwl: 0
run_coul: 224.909818302574
run_stress: ! |-
-2.4177576349316283e+01 -4.3228733392580892e+01 -3.8432577520012693e+01 3.8957326728955022e+00 -7.5417278054088150e+00 8.9949617227097534e+00
run_forces: ! |2
21 2.0416793090179399e+00 4.2100966874769554e+00 -9.0267434292525550e+00
22 2.1218434187009301e+00 -3.5563282842323618e-01 6.0768281458682374e+00
23 -4.5631294039057657e+00 -3.4638944653195418e+00 3.4347782049418702e+00
19 2.4118491926398073e+00 -3.6911096680866534e-01 5.7130541575361287e+00
18 -1.0336885854768851e-01 4.3012430638788466e+00 -7.6231268769287972e+00
20 -2.8493976508251588e+00 -3.8456595561733597e+00 3.6585403952094682e+00
28 4.6284376021796199e+00 -4.3315071182841525e+00 3.6242058547831020e+00
4 -7.1953067060459466e-02 1.5676084697299756e-02 -2.4547711901588759e-01
10 -2.4457479177725883e-01 3.4620207224278932e-01 -2.4227397403162149e-01
11 -8.9962116524957869e-01 1.0300992114479344e+00 -5.4674523429941102e-01
12 2.8517298816064591e+00 -4.6397562834027656e-01 1.4379843084410198e+00
14 -1.0565641874187421e+00 3.6536099838575520e-01 -8.7293368371138963e-02
3 1.2440966921168584e-02 -8.6206142726935317e-02 1.3270223332551373e-02
6 1.4614307359711127e+00 -3.8541223679724341e+00 -2.4608094196624259e+00
7 -4.3961773792208635e-02 8.7400059623591153e-01 3.7021849901178454e+00
15 3.6852708780886761e-01 -2.2242547713173680e-01 -1.0312034612887613e+00
8 -1.4843952836754974e+00 4.4911150894752812e+00 2.3473519271845915e+00
9 1.6148105833588493e+00 -5.8867818887848289e+00 1.5179768394453568e+00
16 -7.3889282749816854e-01 -5.2111541016751062e-01 1.9426872371346828e+00
17 -2.4555720459936921e+00 6.3034489524052004e+00 -6.7474030019115334e+00
5 -5.2622814503398063e-01 6.6333558751718114e-01 -7.3638766479759171e-02
13 -8.2901706156215435e-02 -1.8154307675481363e-02 -1.7588987813068491e-01
2 -3.1546989524848768e-01 -2.9225806870421827e+00 -1.3102607131313959e+00
1 2.7109595180212671e+00 -3.6201973358568518e-01 3.0782236692390208e-01
27 -2.2318758651787958e+00 1.0309647872525765e+01 -3.6137216473528730e+00
29 -2.0246234286839222e+00 -5.9843032307841364e+00 -3.2157586641189964e-02
24 -1.8208920817976899e+00 9.5312230970686578e+00 -5.2831989388209184e+00
25 3.5479448823917772e+00 -2.8963032231985988e+00 3.8430941119115216e+00
26 -2.2582310007744866e+00 -6.8576562809388175e+00 8.8016465248866882e-01
...

85
unittest/force-styles/tests/mol-pair-coul_wolf_cs.yaml Normal file
View File

@ -0,0 +1,85 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 23:30:50 202
epsilon: 5e-13
prerequisites: ! |
atom full
pair coul/wolf/cs
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: coul/wolf/cs 0.25 8.0
pair_coeff: ! |
* *
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: -115.714526063965
init_stress: ! |-
-2.3416595596547022e+01 -4.4252787696446617e+01 -4.0981314239288494e+01 5.0914497780301016e+00 -6.2469109919454260e+00 1.0436684921508713e+01
init_forces: ! |2
21 1.9112435015929843e+00 4.8417348779279648e+00 -9.3759522910471844e+00
22 1.7853319018737948e+00 -7.3560052485583416e-01 6.1914724533310954e+00
23 -4.1653937176448439e+00 -3.6136153156098403e+00 3.7414627253352979e+00
19 1.9223425539351890e+00 -1.0874851543897885e+00 5.9213880762768039e+00
18 5.6629318148661112e-01 5.5114612040011668e+00 -8.5038363934309587e+00
20 -2.9948854058759431e+00 -4.2795408610374466e+00 4.4740102272852482e+00
28 4.4993726667977505e+00 -4.6997287550738651e+00 3.7669799595142255e+00
4 -2.5219508114027962e-02 3.0310005669422588e-02 -2.9769471116771584e-01
10 -2.6059713457083850e-01 4.0374185429067017e-01 -2.6882099207553800e-01
11 -9.3452448349417994e-01 1.0981237521968457e+00 -6.2048553564897668e-01
12 3.0289826129999251e+00 -7.0584580029241906e-01 1.5673630633711033e+00
14 -1.1259273048329435e+00 4.2835889373256159e-01 -1.2316891451735634e-01
3 1.1434624090020194e-03 -8.8562782685420685e-02 3.0402679184736804e-02
6 1.7378140542159675e+00 -3.6599205595923792e+00 -3.0956269427019958e+00
7 -2.4818968181975862e-01 6.9671533016822651e-01 4.1506393779208679e+00
15 3.0417009463373074e-01 -1.4761756270165860e-01 -1.0573169450028361e+00
8 -1.6279293066001943e+00 4.2103874675005155e+00 2.7079618498011793e+00
9 1.7272355952635525e+00 -5.6447358806408108e+00 1.3872723339190312e+00
16 -7.8395162694868326e-01 -3.8508426817838448e-01 2.0787806339840498e+00
17 -2.4462793635450022e+00 6.0431697040872390e+00 -7.0212700907570342e+00
5 -4.8954268445042148e-01 7.0567113652284441e-01 -1.0180384209399529e-01
13 -1.1409078924532294e-01 4.6160430769510798e-02 -2.0281260582592886e-01
2 -1.4002378760474032e-01 -3.0237031006665815e+00 -1.4873582787723174e+00
1 2.5252309084172211e+00 -3.7481986034257825e-01 5.3263335788266863e-01
27 -2.3002585022461259e+00 1.0948934475155648e+01 -4.0945237842367632e+00
29 -1.7918917681043876e+00 -6.2865484492348012e+00 3.1996589863779817e-01
24 -1.6528925801185004e+00 1.0024300984753523e+01 -5.3938595359487440e+00
25 3.1365451436229903e+00 -3.3071655281598691e+00 3.5918668037720147e+00
26 -2.0441080320328044e+00 -6.9490957133144571e+00 1.1823314230112207e+00
run_vdwl: 0
run_coul: -116.71802082193
run_stress: ! |-
-2.4835363775665854e+01 -4.4541474310543748e+01 -4.0539113771971820e+01 4.4719161213604117e+00 -7.2757660582635388e+00 9.6680948137112992e+00
run_forces: ! |2
21 2.0495665906126987e+00 4.6441160885790538e+00 -9.4697190095723265e+00
22 2.1031441705947640e+00 -5.0227727391775001e-01 6.3379615662525399e+00
23 -4.6112387473570271e+00 -3.6693454202882467e+00 3.6768950684426365e+00
19 2.3419751693240562e+00 -7.3442896062841045e-01 6.0993929162842093e+00
18 1.1361430692220097e-01 5.0270678285625703e+00 -8.2174116527091314e+00
20 -2.9518202542241632e+00 -4.1534867741629560e+00 3.9962590196433561e+00
28 4.8077085609858141e+00 -4.7963819555676261e+00 3.8416447791070776e+00
4 -1.5581725903996060e-02 2.7348972550788296e-02 -3.0157299144931854e-01
10 -2.6316758590971912e-01 3.9688997260182618e-01 -2.7650670411410727e-01
11 -9.3411998640142624e-01 1.1019023500184586e+00 -6.0367081301819114e-01
12 3.0199261242397877e+00 -6.8575414927573008e-01 1.5805474097616101e+00
14 -1.1276383894807320e+00 4.3647122449185954e-01 -1.1549649379142429e-01
3 7.8662307249288688e-05 -9.0782707866260720e-02 2.8647427052925105e-02
6 1.6933615277685805e+00 -3.6363966212223238e+00 -2.9943312397967108e+00
7 -2.0589965854398640e-01 6.8253754850272963e-01 4.0359888564617492e+00
15 3.1919482477018180e-01 -1.7075468040744196e-01 -1.0791965480316745e+00
8 -1.5353784477358678e+00 4.1710449220763124e+00 2.6914984183951272e+00
9 1.7088024044852790e+00 -5.7243484246895990e+00 1.4839287495158691e+00
16 -7.9425478786572790e-01 -3.9123456725839634e-01 2.1007508866438482e+00
17 -2.4727245471287915e+00 6.1784837273567002e+00 -7.1232353533540893e+00
5 -4.7638641996990144e-01 7.0484709221202535e-01 -1.0673581876119338e-01
13 -1.2328424351207645e-01 3.6130220893863113e-02 -2.0249629480781231e-01
2 -2.1644503540213622e-01 -3.0493980950234292e+00 -1.4761795027065561e+00
1 2.5264709462229580e+00 -3.5349624989409451e-01 5.2968707966332063e-01
27 -2.5160721548806420e+00 1.1212536958850635e+01 -4.0078254654596908e+00
29 -1.9020668987159577e+00 -6.4556907392026206e+00 1.5514945778221004e-01
24 -1.8961469671260887e+00 1.0361917724880996e+01 -5.6412693313741427e+00
25 3.6317176164293778e+00 -3.2477856843784463e+00 4.0176574036198609e+00
26 -2.2733350545047011e+00 -7.3197323277944895e+00 1.0396381803200354e+00
...

1
unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml
View File

@ -5,6 +5,7 @@ epsilon: 7.5e-14
prerequisites: ! |
atom full
pair lj/charmm/coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic

1
unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml
View File

@ -5,6 +5,7 @@ epsilon: 5e-13
prerequisites: ! |
atom full
pair lj/charmm/coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic

1
unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_long.yaml
View File

@ -5,6 +5,7 @@ epsilon: 7.5e-14
prerequisites: ! |
atom full
pair lj/charmmfsw/coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic

1
unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml
View File

@ -5,6 +5,7 @@ epsilon: 5e-13
prerequisites: ! |
atom full
pair lj/charmmfsw/coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic

1
unittest/force-styles/tests/mol-pair-lj_class2_coul_long.yaml
View File

@ -5,6 +5,7 @@ epsilon: 5.0e-12
prerequisites: ! |
atom full
pair lj/class2/coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic

97
unittest/force-styles/tests/mol-pair-lj_class2_coul_long_cs.yaml Normal file
View File

@ -0,0 +1,97 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 23:30:50 202
epsilon: 5e-12
prerequisites: ! |
atom full
pair lj/class2/coul/long/cs
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/class2/coul/long/cs 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
epsilon 2
sigma 2
cut_coul 0
natoms: 29
init_vdwl: 33.5760671322516
init_coul: 225.8219568135
init_stress: ! |2-
5.9211661199733754e+01 4.0166255607400700e+01 1.1428422450031262e+02 -1.8313083049461831e+01 -1.5970106554027541e+00 2.9609283406901994e+01
init_forces: ! |2
21 -1.0013136922928596e+00 1.0112879872570479e+00 5.6452106821672277e-01
22 -2.7314927058412235e+00 -1.6700847188936405e+00 -1.2132641431004902e+00
23 3.3192606474221202e+00 1.0710563269122413e+00 1.1503818769207037e+00
19 1.9902551221789888e+00 -7.2102967959993935e-01 5.5212104514530687e+00
18 3.5889644524878850e-01 4.7755569465148442e+00 -7.8622105689614044e+00
20 -2.9131464970841270e+00 -3.9872203561738178e+00 4.1251875402674258e+00
28 -3.0389983162164067e+00 -1.0653596341201383e+00 -1.4405040256236372e+00
4 -8.6150321432342614e-01 2.1648541584055755e-01 -7.9748943697964703e-01
10 1.7709036548316874e+01 -2.0756353787798002e+01 -6.3344810268946716e+00
11 -1.1210232252828651e+00 4.5868458420578578e-01 -1.4838449561067191e+00
12 4.0274756920482941e+00 2.6063355683180169e-02 1.0062811869210224e+00
14 -1.3854956341156304e+00 4.2491506334888102e-01 -9.6019876127219916e-01
3 -5.1991415817174573e+00 -1.5203289091750104e+01 -5.9044116252986187e+00
6 -2.5264579226151376e+01 2.6116860736438724e+01 2.8273839108669119e+01
7 1.2314296127540167e+00 -8.6226298913963788e+00 -4.6794394360712118e+01
15 3.4468673776077846e-01 6.4898050497435744e-01 -7.1535733090841336e-01
8 1.6863326708624335e+00 1.7590668983309199e+00 1.5499612973520499e+01
9 4.5421241652143056e+00 -2.6637115084286904e+00 1.4335414849634132e+01
16 1.3836279175309800e+01 -1.1205639591429479e+01 -3.4017911053497173e+01
17 -1.6294797492954412e+01 1.5780093287587114e+01 3.0498576486128208e+01
5 -7.9126914703692164e-01 2.4641722175428182e-01 1.0690020061436336e+00
13 7.3593477151817388e-01 -3.2875226824893355e-01 -1.9280623798722160e-01
2 5.9773597259356892e+00 2.2287097890085263e+00 -8.6410636485850087e+00
1 1.9726758954854766e+00 1.0652532925824104e+01 1.3504249256020776e+01
27 -7.3956339548580607e-02 5.6119573772282538e-01 -1.2614534707879488e-02
29 3.5044395390014174e+00 4.9935845947163410e-01 1.4320906963269642e+00
24 9.6214972835864179e-02 3.7637124287180207e-01 -2.6028447794679860e-01
25 -3.2435197434739900e+00 -1.9205339526991172e+00 -1.8821201595723773e+00
26 2.5878350941462602e+00 1.2909679967913916e+00 1.5325888479321323e+00
run_vdwl: 31.2381419059821
run_coul: 225.413015359955
run_stress: ! |2-
5.6896590400211338e+01 3.7173499334623791e+01 9.7159066081383997e+01 -1.6133877216977108e+01 -7.0920330109520702e-01 2.7432392749257392e+01
run_forces: ! |2
21 -1.2055699697911366e+00 8.4549221969877975e-01 8.7129949249208072e-01
22 -2.7625549392040325e+00 -1.6281309404052826e+00 -1.3611660445042866e+00
23 3.5523263081162351e+00 1.1896192797783363e+00 9.9529928056375150e-01
19 2.4111255289537885e+00 -3.9617439888299877e-01 5.7001772823780374e+00
18 -1.4169097234769584e-01 4.3050941439650519e+00 -7.5496084664927023e+00
20 -2.8437627769973974e+00 -3.8484943583890519e+00 3.6485507332946776e+00
28 -3.3090738320141488e+00 -9.4858344694546248e-01 -1.6430368537943576e+00
4 -8.2102836546169466e-01 2.0615417982373091e-01 -7.8499951575799864e-01
10 1.6897840978745428e+01 -1.9825758197202031e+01 -6.2807989313041137e+00
11 -1.1100054440836309e+00 5.2961582575432975e-01 -1.3863088481178798e+00
12 4.0138553914885282e+00 1.2103613576104934e-02 9.2258949797255330e-01
14 -1.3754926624971942e+00 4.1774647050779157e-01 -8.5891853484866398e-01
3 -5.1336172548799937e+00 -1.4242689973069051e+01 -5.5751679487439052e+00
6 -2.2730871263899576e+01 2.2808460851952216e+01 2.0636190788282317e+01
7 1.1874708636258040e+00 -7.1383197940716157e+00 -3.7141844715665570e+01
15 3.3410424028749808e-01 6.3248912722466388e-01 -7.2000185125721705e-01
8 4.3219908399699947e-01 2.9468231475212887e+00 1.4430737433643785e+01
9 4.3310879108096341e+00 -3.2580653053601236e+00 1.3255810727506868e+01
16 1.2178718278311147e+01 -1.0262106917227845e+01 -2.9695117655312050e+01
17 -1.4693442481679391e+01 1.4997012209851640e+01 2.6083838109112630e+01
5 -7.7390552835051585e-01 2.6338677944515620e-01 1.0379095660600777e+00
13 6.9654512587767936e-01 -3.0679610862897866e-01 -1.9611409737421698e-01
2 5.3854058046523328e+00 1.8452831155308445e+00 -7.8277784020314387e+00
1 2.3348566333130436e+00 1.0142044198151781e+01 1.2410308896131927e+01
27 9.8004112784295050e-02 3.1714728299075595e-01 1.6000877477690328e-01
29 3.5995454861777372e+00 6.2996761211928543e-01 1.4569251925779336e+00
24 5.8789709353680242e-01 -5.8674143230036202e-01 4.7932985747728679e-01
25 -4.2330688937209482e+00 -1.8106835808578736e+00 -2.7235211792428893e+00
26 3.0931015442504006e+00 2.1641043954489261e+00 1.6554074121764655e+00
...

1
unittest/force-styles/tests/mol-pair-lj_class2_coul_table.yaml
View File

@ -5,6 +5,7 @@ epsilon: 5.0e-12
prerequisites: ! |
atom full
pair lj/class2/coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic

97
unittest/force-styles/tests/mol-pair-lj_class2_coul_table_cs.yaml Normal file
View File

@ -0,0 +1,97 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 23:30:50 202
epsilon: 5e-12
prerequisites: ! |
atom full
pair lj/class2/coul/long/cs
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/class2/coul/long/cs 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
epsilon 2
sigma 2
cut_coul 0
natoms: 29
init_vdwl: 33.5760671322537
init_coul: 225.821984927182
init_stress: ! |2-
5.9211688629696447e+01 4.0166280880541898e+01 1.1428424401931358e+02 -1.8313080159092728e+01 -1.5969900580111622e+00 2.9609283108833711e+01
init_forces: ! |2
21 -1.0013137248539186e+00 1.0112880465190266e+00 5.6452115340294706e-01
22 -2.7314974294364940e+00 -1.6700869582449092e+00 -1.2132663141449032e+00
23 3.3192654976857052e+00 1.0710584639122191e+00 1.1503838077476223e+00
19 1.9902513692089541e+00 -7.2103269562052419e-01 5.5212096820301451e+00
18 3.5889662829809099e-01 4.7755567744484901e+00 -7.8622106608475955e+00
20 -2.9131429070350321e+00 -3.9872173590891928e+00 4.1251888590436980e+00
28 -3.0390030269285795e+00 -1.0653610742593265e+00 -1.4405062124128989e+00
4 -8.6150307748528110e-01 2.1648553205859727e-01 -7.9748937817185817e-01
10 1.7709036586690491e+01 -2.0756353909058802e+01 -6.3344814364551230e+00
11 -1.1210234074847216e+00 4.5868488726975076e-01 -1.4838450100485934e+00
12 4.0274745340259415e+00 2.6062821309100061e-02 1.0062814525109602e+00
14 -1.3854961965868833e+00 4.2491546365504651e-01 -9.6019879873191283e-01
3 -5.1991414959353373e+00 -1.5203289005835016e+01 -5.9044115960705881e+00
6 -2.5264580724564013e+01 2.6116863396808451e+01 2.8273835660819689e+01
7 1.2314280089827911e+00 -8.6226304403607514e+00 -4.6794397558084093e+01
15 3.4468601968712520e-01 6.4898067467888376e-01 -7.1535680693535542e-01
8 1.6863346543947078e+00 1.7590647349855144e+00 1.5499614929876426e+01
9 4.5421251603000430e+00 -2.6637094138245394e+00 1.4335415966318056e+01
16 1.3836280712089227e+01 -1.1205641586252435e+01 -3.4017910724794326e+01
17 -1.6294796534984382e+01 1.5780090341562858e+01 3.0498579381319132e+01
5 -7.9126882000440735e-01 2.4641781633959928e-01 1.0690022175461449e+00
13 7.3593520603638674e-01 -3.2875191223545214e-01 -1.9280648026091876e-01
2 5.9773602492569164e+00 2.2287125320106509e+00 -8.6410631499464188e+00
1 1.9726740147580804e+00 1.0652531659861362e+01 1.3504248172557730e+01
27 -7.3956233348773326e-02 5.6119583726967459e-01 -1.2614616590367472e-02
29 3.5044442704594507e+00 4.9935979258551688e-01 1.4320929369109603e+00
24 9.6215247702178708e-02 3.7637149851243928e-01 -2.6028432346533548e-01
25 -3.2435237609040151e+00 -1.9205363082009956e+00 -1.8821223615301559e+00
26 2.5878391799757514e+00 1.2909703891947659e+00 1.5325912084069340e+00
run_vdwl: 31.2381416233791
run_coul: 225.413041476168
run_stress: ! |2-
5.6896614628159512e+01 3.7173518202151804e+01 9.7159084598536126e+01 -1.6133871877221807e+01 -7.0918741228314364e-01 2.7432392765883961e+01
run_forces: ! |2
21 -1.2055699966124682e+00 8.4549242144649139e-01 8.7129927772266258e-01
22 -2.7625592456967643e+00 -1.6281331152574583e+00 -1.3611678524414454e+00
23 3.5523307839865463e+00 1.1896210891994561e+00 9.9530107758402098e-01
19 2.4111218767664853e+00 -3.9617762638606974e-01 5.7001762151726556e+00
18 -1.4169124860959650e-01 4.3050935024132722e+00 -7.5496080647892247e+00
20 -2.8437589726904129e+00 -3.8484910588739081e+00 3.6485515218343094e+00
28 -3.3090784653337177e+00 -9.4858504896640816e-01 -1.6430389859433081e+00
4 -8.2102815507046889e-01 2.0615440111282279e-01 -7.8499947088694932e-01
10 1.6897841095501175e+01 -1.9825758466557129e+01 -6.2807993352147857e+00
11 -1.1100056574805355e+00 5.2961608826847029e-01 -1.3863089323843822e+00
12 4.0138544801751754e+00 1.2103523549538205e-02 9.2258962969886349e-01
14 -1.3754932288349184e+00 4.1774689547713656e-01 -8.5891852677578140e-01
3 -5.1336171659346643e+00 -1.4242689938886043e+01 -5.5751679487056318e+00
6 -2.2730872146741220e+01 2.2808462882723045e+01 2.0636187691326448e+01
7 1.1874695294178468e+00 -7.1383198967138890e+00 -3.7141848371548640e+01
15 3.3410360750315582e-01 6.3248923699472948e-01 -7.2000138834856453e-01
8 4.3220098704215798e-01 2.9468204353923264e+00 1.4430740167011162e+01
9 4.3310884343913729e+00 -3.2580629157945875e+00 1.3255812041445541e+01
16 1.2178718931609737e+01 -1.0262107771688425e+01 -2.9695117391038831e+01
17 -1.4693441369260942e+01 1.4997009813765155e+01 2.6083840284019065e+01
5 -7.7390519446930195e-01 2.6338740279841244e-01 1.0379097944765308e+00
13 6.9654558405505884e-01 -3.0679580178778626e-01 -1.9611431186169320e-01
2 5.3854063528998513e+00 1.8452859185946684e+00 -7.8277781902932198e+00
1 2.3348555411341776e+00 1.0142042562567646e+01 1.2410309216855408e+01
27 9.8003978911014089e-02 3.1714750202002984e-01 1.6000864705443718e-01
29 3.5995501418915117e+00 6.2996885897472765e-01 1.4569275027501090e+00
24 5.8789689042146498e-01 -5.8674116769391371e-01 4.7932935341413768e-01
25 -4.2330726332052198e+00 -1.8106861749774830e+00 -2.7235232798402587e+00
26 3.0931052642335088e+00 2.1641064482851808e+00 1.6554096297073766e+00
...

1
unittest/force-styles/tests/mol-pair-lj_cut_coul_long.yaml
View File

@ -5,6 +5,7 @@ epsilon: 7.5e-14
prerequisites: ! |
atom full
pair lj/cut/coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic

98
unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml Normal file
View File

@ -0,0 +1,98 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 23:30:50 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair lj/cut/coul/long/cs
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/cut/coul/long/cs 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
epsilon 2
sigma 2
cut_coul 0
natoms: 29
init_vdwl: 749.23722617121
init_coul: 225.8219568135
init_stress: ! |2-
2.1566096883368577e+03 2.1560522976327766e+03 4.6266535442985187e+03 -7.5506788864802854e+02 1.8227410249581407e+01 6.7620047292671313e+02
init_forces: ! |2
21 -6.9665144669852197e+01 -7.7245624584946313e+01 2.1699119464274335e+02
22 -1.0627536398257720e+02 -2.6762754386730229e+01 -1.6366210121213274e+02
23 1.7552272793970928e+02 1.0442579559738584e+02 -5.2822844008213480e+01
19 1.9902149885832001e+00 -7.2138358067299768e-01 5.5223502159188023e+00
18 3.5422367221988232e-01 4.7664456735918979e+00 -7.8521418903551856e+00
20 -2.9135955913850102e+00 -3.9876972795591668e+00 4.1254717312299736e+00
28 -1.7608385545374182e+02 7.3301751536276697e+01 -1.1852451219399934e+02
4 -7.9523003502941947e+00 2.1529962276690187e+00 -5.8368702489484967e+00
10 5.3094587097305089e+02 -6.1005663184472576e+02 -1.8379407390271172e+02
11 -3.2540497983167169e+00 -4.8802389114572753e+00 -1.0222975382885528e+01
12 2.0387996265038542e+01 1.0150732406709603e+01 -6.4963664858532129e+00
14 -4.4397844165167557e+00 1.0429786624535515e+00 -8.8467688389750787e+00
3 -1.3527534361324490e+02 -3.8712699694869161e+02 -1.4567473581938475e+02
6 -8.3040738895695506e+02 9.6005828094921776e+02 1.1483437877271833e+03
7 5.8120186153554570e+01 -3.3519870169376179e+02 -1.7141420805523358e+03
15 1.4977333114462649e-01 8.2844608464876099e+00 2.0022129942293878e+00
8 1.4294528781576560e+02 -1.0473948679649233e+02 4.0227439593122267e+02
9 8.0782667633044809e+01 7.9461688875509282e+01 3.5173824731978874e+02
16 4.6252785844031820e+02 -3.3138888549643650e+02 -1.1873830434774591e+03
17 -4.5576456556248422e+02 3.2171257442134981e+02 1.1992024574989593e+03
5 -3.0582327972936723e+00 -3.3883805856719702e+00 1.2083017943735594e+01
13 8.0249447303751946e+00 -3.2177042251285553e+00 -3.2677664571963699e-01
2 1.5804320669386465e+02 1.2736070728701573e+02 -1.8761875805098219e+02
1 -2.0618467212541777e+01 2.6955824242324525e+02 3.3303972464336766e+02
27 4.9789361752827517e+01 -2.1702162992279213e+02 8.7170431201336527e+01
29 1.2668895933351085e+02 1.4371758496011822e+02 3.1331338337280808e+01
24 3.5023967400253987e+01 -2.0265342402540912e+02 1.0716473517601423e+02
25 -1.4546286558474304e+02 2.0973100984963924e+01 -1.2144545193594621e+02
26 1.0987371086668497e+02 1.8142219943048167e+02 1.3660135282892755e+01
run_vdwl: 146.969929538219
run_coul: 231.547264708378
run_stress: ! |2-
6.0915005812817071e+02 6.3099735259936688e+02 4.5850632798383162e+02 -3.1002780229416248e+02 -2.9989789593280726e+01 1.3053414712792963e+02
run_forces: ! |2
21 -9.8190604496526213e+00 -9.2646576803347855e+00 3.5602737459636401e+01
22 -1.7981862049227122e+01 -5.1466130088156756e+00 -2.7099140070738564e+01
23 2.7159819088592272e+01 1.5032333629456989e+01 -7.6944586308781631e+00
19 2.4124997833840771e+00 -8.7926676388707059e-01 5.4232845317552982e+00
18 -6.3726844859522769e-01 4.7973204031635337e+00 -6.5667855687451171e+00
20 -2.7248694153143038e+00 -3.8904570058984658e+00 3.4619672230089416e+00
28 -2.4164736857777790e+01 9.4962437758555840e+00 -1.5922776145711470e+01
4 -8.8799791960752703e+00 3.3241585635154105e+00 -6.4497294227693063e+00
10 6.4064118711318343e+01 -7.5531390986309731e+01 -7.5546937595754869e+01
11 -7.3191391401304138e+00 -6.8855179514389633e+00 -1.7097024150430183e+01
12 1.7332128534369886e+01 1.1587338787527001e+01 -6.6950982284603437e+00
14 -4.2029784848341114e+00 8.3858532487319060e-01 -7.1469692881780098e+00
3 -2.4626010953940070e+02 1.0353987528938436e+02 8.5144848313417469e+01
6 1.1514350991129784e+02 -9.9343275643233497e+01 -1.4128643682471943e+02
7 4.4121956417521897e+00 -1.0659283249353107e+01 -4.1672995676673636e+01
15 -2.3374757771468560e-01 7.7706239405600224e+00 2.0011108550611731e+00
8 -1.9867785591059242e+01 2.2748960676152095e+01 5.6456512758704058e+01
9 1.3497118516138364e+01 6.1641755893752510e+00 5.3035388445873195e+01
16 5.2778367561845492e+01 -6.8528214293833656e+01 1.3739542340740513e+01
17 -1.8300843740178685e+01 1.7606325466806506e+01 3.7169235758254487e+01
5 -2.3921300208834291e+00 -1.8640442852709882e+00 1.0409771277454372e+01
13 7.3167739546895616e+00 -2.7360226017305367e+00 -4.0451096791732105e-01
2 1.9396975672712376e+01 1.2345006413759098e+01 -2.5332936418250078e+01
1 1.5318919274287161e+01 7.9282402689767522e+01 6.1573406995103099e+01
27 2.2656455991073692e+00 -3.4112800647789015e+01 1.0080921171286972e+01
29 2.2535473718625141e+01 2.4637997690668584e+01 5.7705994264820708e+00
24 1.1638954275987080e+01 -3.2222667812651558e+01 2.1229973339134027e+01
25 -2.9814604043690224e+01 3.4701667034149346e+00 -2.4986496061386624e+01
26 1.7326614310426660e+01 2.8422696986266970e+01 2.8029951547009917e+00
...

1
unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml
View File

@ -5,6 +5,7 @@ epsilon: 5.0e-13
prerequisites: ! |
atom full
pair lj/cut/coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic

98
unittest/force-styles/tests/mol-pair-lj_cut_coul_table_cs.yaml Normal file
View File

@ -0,0 +1,98 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 23:30:50 202
epsilon: 5e-13
prerequisites: ! |
atom full
pair lj/cut/coul/long/cs
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/cut/coul/long/cs 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
epsilon 2
sigma 2
cut_coul 0
natoms: 29
init_vdwl: 749.237226171238
init_coul: 225.821984927182
init_stress: ! |2-
2.1566097157669415e+03 2.1560523229060404e+03 4.6266535638176556e+03 -7.5506788575767314e+02 1.8227430846963689e+01 6.7620047262857724e+02
init_forces: ! |2
21 -6.9665144702413272e+01 -7.7245624525684335e+01 2.1699119472792961e+02
22 -1.0627536870617244e+02 -2.6762756626081508e+01 -1.6366210338317708e+02
23 1.7552273278997288e+02 1.0442579773438581e+02 -5.2822842077386554e+01
19 1.9902112356131654e+00 -7.2138659669358218e-01 5.5223494464958822e+00
18 3.5422385526918510e-01 4.7664455015255465e+00 -7.8521419822413758e+00
20 -2.9135920013359144e+00 -3.9876942824745454e+00 4.1254730500062440e+00
28 -1.7608386016445402e+02 7.3301750096137496e+01 -1.1852451438078860e+02
4 -7.9523002134561676e+00 2.1529963438869673e+00 -5.8368701901408047e+00
10 5.3094587101134687e+02 -6.1005663196599448e+02 -1.8379407431228162e+02
11 -3.2540499805185501e+00 -4.8802386083933813e+00 -1.0222975436827451e+01
12 2.0387995107074278e+01 1.0150731872384274e+01 -6.4963662203006960e+00
14 -4.4397849789880066e+00 1.0429790627597175e+00 -8.8467688764347923e+00
3 -1.3527534352749143e+02 -3.8712699686274698e+02 -1.4567473579013750e+02
6 -8.3040739045533951e+02 9.6005828360955832e+02 1.1483437842793146e+03
7 5.8120184549770144e+01 -3.3519870224271858e+02 -1.7141420837497367e+03
15 1.4977261307101383e-01 8.2844610161921555e+00 2.0022135182024345e+00
8 1.4294528979930365e+02 -1.0473948895984468e+02 4.0227439788761023e+02
9 8.0782668628130523e+01 7.9461690970113438e+01 3.5173824843647265e+02
16 4.6252785997712436e+02 -3.3138888749129995e+02 -1.1873830431487147e+03
17 -4.5576456460451368e+02 3.2171257147532435e+02 1.1992024603941520e+03
5 -3.0582324702615238e+00 -3.3883799910875778e+00 1.2083018155138449e+01
13 8.0249451648934063e+00 -3.2177038691150739e+00 -3.2677688799333215e-01
2 1.5804320721718588e+02 1.2736071003001784e+02 -1.8761875755234357e+02
1 -2.0618469093268669e+01 2.6955824115728359e+02 3.3303972355990447e+02
27 4.9789361859027338e+01 -2.1702162982324529e+02 8.7170431119454051e+01
29 1.2668896406496889e+02 1.4371758629323210e+02 3.1331340577864808e+01
24 3.5023967675120289e+01 -2.0265342376976849e+02 1.0716473533049570e+02
25 -1.4546286960217307e+02 2.0973098629462047e+01 -1.2144545413790398e+02
26 1.0987371495251448e+02 1.8142220182288500e+02 1.3660137643367555e+01
run_vdwl: 146.969928706786
run_coul: 231.547284956704
run_stress: ! |2-
6.0915007504981611e+02 6.3099736121260946e+02 4.5850632923628029e+02 -3.1002779221768753e+02 -2.9989774106737205e+01 1.3053414718596068e+02
run_forces: ! |2
21 -9.8190605000754303e+00 -9.2646568135013290e+00 3.5602736550901255e+01
22 -1.7981865173915267e+01 -5.1466147266930236e+00 -2.7099140823578551e+01
23 2.7159822090428914e+01 1.5032334761247675e+01 -7.6944568355962275e+00
19 2.4124962236064058e+00 -8.7926998063031792e-01 5.4232836819417152e+00
18 -6.3726798676735386e-01 4.7973202783225739e+00 -6.5667860161419780e+00
20 -2.7248660983527304e+00 -3.8904542983056145e+00 3.4619684384082627e+00
28 -2.4164739821793603e+01 9.4962422393668877e+00 -1.5922777430204471e+01
4 -8.8799793792533528e+00 3.3241589546099952e+00 -6.4497293923710250e+00
10 6.4064118708908936e+01 -7.5531391362862877e+01 -7.5546937245829895e+01
11 -7.3191394032015262e+00 -6.8855175915282079e+00 -1.7097024291252982e+01
12 1.7332128669672841e+01 1.1587337518954648e+01 -6.6950982800562135e+00
14 -4.2029789682975176e+00 8.3858577610080898e-01 -7.1469693889093362e+00
3 -2.4626010970607831e+02 1.0353987493157926e+02 8.5144848450080104e+01
6 1.1514351430345427e+02 -9.9343278439348040e+01 -1.4128644149173567e+02
7 4.4121937105623523e+00 -1.0659282055304553e+01 -4.1672994216340925e+01
15 -2.3374855723158977e-01 7.7706240764194980e+00 2.0011113886105751e+00
8 -1.9867787969993614e+01 2.2748961876933816e+01 5.6456512020200691e+01
9 1.3497119413122370e+01 6.1641761607304568e+00 5.3035389461784376e+01
16 5.2778366202621179e+01 -6.8528213293826852e+01 1.3739545983764470e+01
17 -1.8300841028167838e+01 1.7606322780566334e+01 3.7169233760348867e+01
5 -2.3921296326904220e+00 -1.8640436519553909e+00 1.0409771718361517e+01
13 7.3167744206112229e+00 -2.7360220869328438e+00 -4.0451120729657158e-01
2 1.9396975912642198e+01 1.2345009310312596e+01 -2.5332935479992813e+01
1 1.5318917913998423e+01 7.9282401075238297e+01 6.1573406501467240e+01
27 2.2656453905895795e+00 -3.4112799325915127e+01 1.0080920666391256e+01
29 2.2535476685417503e+01 2.4637997867395594e+01 5.7706011868836118e+00
24 1.1638953894622333e+01 -3.2222666358885888e+01 2.1229972504563992e+01
25 -2.9814606552965838e+01 3.4701643199475036e+00 -2.4986497429352909e+01
26 1.7326617238525905e+01 2.8422698057964208e+01 2.8029972149516653e+00
...

98
unittest/force-styles/tests/mol-pair-lj_long_coul_long.yaml Normal file
View File

@ -0,0 +1,98 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 22:24:41 202
epsilon: 2.5e-9
prerequisites: ! |
atom full
pair lj/long/coul/long
kspace ewald/disp
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
kspace_style ewald/disp 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/long/coul/long long long 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
epsilon 2
sigma 2
cut_coul 0
natoms: 29
init_vdwl: 749.373775521848
init_coul: 225.821815126925
init_stress: ! |2-
2.1566619777740902e+03 2.1561339369037219e+03 4.6267173221155736e+03 -7.5508635166800991e+02 1.8219495486319847e+01 6.7619475900149655e+02
init_forces: ! |2
21 -6.9663077752668514e+01 -7.7247842870041893e+01 2.1698923839494989e+02
22 -1.0627534004387260e+02 -2.6762806431184490e+01 -1.6366217211268523e+02
23 1.7552279743617564e+02 1.0442576746894673e+02 -5.2822891559610461e+01
19 1.9902577614639423e+00 -7.2127770268183056e-01 5.5221988819092536e+00
18 3.5638625258145490e-01 4.7708005940782092e+00 -7.8562962420657412e+00
20 -2.9135477975119137e+00 -3.9876270289423439e+00 4.1253800349019452e+00
28 -1.7608392919959783e+02 7.3301696261828440e+01 -1.1852448703320457e+02
4 -7.9525168436030773e+00 2.1530554166296176e+00 -5.8369678142768118e+00
10 5.3094739039340072e+02 -6.1005894329030184e+02 -1.8379453583600960e+02
11 -3.2540352897717737e+00 -4.8803819809385027e+00 -1.0223100643333725e+01
12 2.0391732170892919e+01 1.0150596216961747e+01 -6.4978637469860816e+00
14 -4.4396727557663969e+00 1.0430005884558371e+00 -8.8469672403790529e+00
3 -1.3527896432508211e+02 -3.8712541491749789e+02 -1.4567430834698106e+02
6 -8.3040950136399044e+02 9.6005842246557552e+02 1.1483426903619145e+03
7 5.8117176187526780e+01 -3.3519934567641707e+02 -1.7141478166388797e+03
15 1.4998024458760750e-01 8.2845477274856112e+00 2.0021371706680275e+00
8 1.4294493171390297e+02 -1.0474128177423346e+02 4.0227521160525629e+02
9 8.0782715664878268e+01 7.9461644781068358e+01 3.5173834803878833e+02
16 4.6253004030953110e+02 -3.3139195670429746e+02 -1.1873816589319622e+03
17 -4.5576220588835747e+02 3.2170885473451676e+02 1.1992075674372097e+03
5 -3.0584210326688970e+00 -3.3883621918483655e+00 1.2083104660267935e+01
13 8.0251516080555430e+00 -3.2176927494765719e+00 -3.2683209992541434e-01
2 1.5804318302709490e+02 1.2736090910218131e+02 -1.8761883353245216e+02
1 -2.0622981429393807e+01 2.6956534558011725e+02 3.3304204925517143e+02
27 4.9787264851761520e+01 -2.1702378491087205e+02 8.7171908546104049e+01
29 1.2668890412925685e+02 1.4371750554769054e+02 3.1331418002784233e+01
24 3.5025338162767611e+01 -2.0265091634797420e+02 1.0716856771722603e+02
25 -1.4546282924538690e+02 2.0973208751614084e+01 -1.2144531001524807e+02
26 1.0987377305379422e+02 1.8142227933955789e+02 1.3660221686848063e+01
run_vdwl: 147.102364449349
run_coul: 231.547234893114
run_stress: ! |2-
6.0919934118071239e+02 6.3107471521131993e+02 4.5857012318705995e+02 -3.1004403425353422e+02 -2.9997157619130096e+01 1.3052867733884497e+02
run_forces: ! |2
21 -9.8169830353169907e+00 -9.2669725250391188e+00 3.5600823008740939e+01
22 -1.7981884124423797e+01 -5.1466604402270937e+00 -2.7099256232094518e+01
23 2.7159949528736021e+01 1.5032360508548862e+01 -7.6945205386426236e+00
19 2.4125453765660763e+00 -8.7915573144057468e-01 5.4231247641999305e+00
18 -6.3511714051266999e-01 4.8016018397768159e+00 -6.5708472215915563e+00
20 -2.7248412496986525e+00 -3.8904055262085024e+00 3.4618835682768090e+00
28 -2.4164812531595764e+01 9.4962047242377423e+00 -1.5922767590798220e+01
4 -8.8802501201458810e+00 3.3242344664852630e+00 -6.4498814606261714e+00
10 6.4065528250627793e+01 -7.5533327610494879e+01 -7.5547040409161468e+01
11 -7.3191433509572548e+00 -6.8856552787967793e+00 -1.7097166892623680e+01
12 1.7335565084896462e+01 1.1587180404709747e+01 -6.6964789973567180e+00
14 -4.2028744890021663e+00 8.3860835839777936e-01 -7.1471580735433990e+00
3 -2.4626133633956260e+02 1.0354035883241509e+02 8.5144455581577418e+01
6 1.1513979120129747e+02 -9.9341734829867377e+01 -1.4128601583311328e+02
7 4.4093114886184308e+00 -1.0659980678044519e+01 -4.1678743692198765e+01
15 -2.3354928682031384e-01 7.7706840682891771e+00 2.0010265861877201e+00
8 -1.9868169606612661e+01 2.2747117382132245e+01 5.6457083742188118e+01
9 1.3497169620877925e+01 6.1641437968071635e+00 5.3035465738468233e+01
16 5.2780263247990256e+01 -6.8530904228861573e+01 1.3740498128927118e+01
17 -1.8298620946547935e+01 1.7602795219413657e+01 3.7174296946979396e+01
5 -2.3923101673531990e+00 -1.8640348534929125e+00 1.0409864013482242e+01
13 7.3170462601746324e+00 -2.7360331742062498e+00 -4.0456571436371597e-01
2 1.9396919110722632e+01 1.2345122082075413e+01 -2.5332948337919333e+01
1 1.5314331896585333e+01 7.9288612705254039e+01 6.1575303543287625e+01
27 2.2636828404399232e+00 -3.4114834861595448e+01 1.0082389575087330e+01
29 2.2535326825769825e+01 2.4637800911314709e+01 5.7706514800725639e+00
24 1.1640105258469951e+01 -3.2220309693627385e+01 2.1233691115535787e+01
25 -2.9814417733874027e+01 3.4702385006909036e+00 -2.4986236124647096e+01
26 1.7326774130651149e+01 2.8422945631353727e+01 2.8030693256692554e+00
...

106
unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml Normal file
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@ -0,0 +1,106 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 5 00:06:00 202
epsilon: 2.5e-09
prerequisites: ! |
atom full
pair lj/long/tip4p/long
kspace pppm/disp/tip4p
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
kspace_style pppm/disp/tip4p 1.0e-5
kspace_modify gewald 0.3
kspace_modify force/disp/real 0.001
kspace_modify force/disp/kspace 0.005
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/long/tip4p/long long long 5 2 5 1 0.15 10.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.0 1.0
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
epsilon 2
sigma 2
cut_coul 0
qdist 0
typeO 0
typeH 0
typeA 0
typeB 0
natoms: 29
init_vdwl: 584.670359070893
init_coul: 220.904555359383
init_stress: ! |2-
1.4179907518567813e+03 1.6981521081440753e+03 3.8247897795492727e+03 -1.0685165979600738e+03 -2.2301723603317927e+02 7.0678975460957838e+02
init_forces: ! |2
8 2.2222306113041901e+02 -1.9487724475012424e+01 7.5254097093507562e+02
10 5.2854811448198768e+02 -6.1591055679501983e+02 -1.9340281827813200e+02
11 -9.3766462457826860e-01 1.0563563299185061e+00 -5.5775022539970653e-01
12 2.4920320953166684e+01 1.6044685842922153e+01 -1.2382365264982793e+01
13 -7.5720425159299540e-02 3.8772041103399039e-02 -1.8346431648817563e-01
14 -1.0557020156519512e+00 3.6717714938726143e-01 -1.0728817695848765e-01
21 1.5193591883077162e+00 3.2144199030879390e+00 -6.7582252414360386e+00
22 4.4657588078956723e+00 1.0585032152255669e+00 5.8268290139589896e+00
23 -6.2938601634201117e+00 -3.9616631352879312e+00 1.3192732707154442e+00
2 -1.9557407939667895e-01 -2.8434279090485366e+00 -1.2037666274486327e+00
3 -1.4543663227279737e+02 -3.8854700219617746e+02 -1.3922266560344772e+02
4 -7.9314978889014009e-02 1.6212643266693600e-02 -2.3663785465653545e-01
6 -8.3044669735263210e+02 9.6003930511175395e+02 1.1483694862004247e+03
7 5.8135902001138909e+01 -3.3519692557212892e+02 -1.7141558244033672e+03
19 1.9911596893384049e+00 -7.2195675725850694e-01 5.5334689749228989e+00
15 3.5162907632314466e-01 -1.9165325094615576e-01 -1.0148660141104420e+00
18 3.5327026427353192e-01 4.7616025960598689e+00 -7.8715619141434985e+00
20 -2.9127135301570442e+00 -4.0021946638596555e+00 4.1375019377447906e+00
9 1.5618105874324248e+00 -5.8578891996706428e+00 1.3701350515471402e+00
27 -1.5292288622987420e+00 7.3670370982215267e+00 -2.7248017460341329e+00
28 6.4035032875422928e+00 -2.1779017025677470e+00 4.1727109672631224e+00
29 -4.5201953782891966e+00 -5.1735155675050004e+00 -1.4886429234413510e+00
16 4.6235899435670046e+02 -3.3129450503702839e+02 -1.1872104992473000e+03
17 -4.5562419635435378e+02 3.2174933490465639e+02 1.1991777262209341e+03
1 1.3731384454971251e+02 3.9920027816333516e+02 1.4671535385944730e+02
5 -5.4637120859630939e-01 6.5600989679059563e-01 -6.8980117595427409e-02
25 4.9746167445264309e+00 -5.2361422570157634e-01 3.9262159421100917e+00
24 -1.0905447870604819e+00 6.8024490469623959e+00 -3.6841666676664242e+00
26 -4.3769290854852061e+00 -6.4816134554785405e+00 -8.1534775153571104e-01
run_vdwl: 102.179199415441
run_coul: 221.720424574749
run_stress: ! |2-
3.9536835059836943e+02 4.7478727611832170e+02 2.6697772213138046e+02 -3.2473551759563617e+02 -9.3384517251004695e+01 1.1447113389415058e+02
run_forces: ! |2
8 -1.6164964517423059e+00 3.2404329611838214e+01 1.0398180359347700e+02
10 3.9959069894677036e+01 -6.7059817009427718e+01 -8.8447797754483844e+01
11 -1.0802301092614446e+00 1.1219889054918017e+00 -8.4425239848885369e-01
12 2.0545790084555343e+01 1.6756491338556916e+01 -1.0147374279852471e+01
13 -4.0343318322653005e-02 1.7788264857546240e-01 -2.9853594387645810e-01
14 -1.3513516832918886e+00 4.4595934974453966e-01 -2.6265884057965938e-01
21 1.4156881924177476e+00 3.1994561223696709e+00 -6.4435678803173788e+00
22 4.7559025715875789e+00 1.1887804903696877e+00 5.7934257065424370e+00
23 -6.5791547155255508e+00 -3.9974753505492355e+00 1.1725336618552513e+00
2 -2.6293125777813325e-01 -1.8753551403615418e+00 -6.6074952829379185e-01
3 -2.3593858206223834e+02 9.7836074500199459e+01 8.4490012732579075e+01
4 -3.7637774005430230e-01 1.4515275632134333e-01 -2.8559909908376407e-01
6 1.0933369738542123e+02 -9.6549081355773339e+01 -1.2841652861671272e+02
7 4.9593741374539100e+00 -1.0982205074490279e+01 -4.0074332344657819e+01
19 2.3514102703359585e+00 -7.5578860697558825e-01 5.6642936542150046e+00
15 3.1593486994562436e-01 -2.5515183581051815e-01 -1.0797891016742798e+00
18 -1.6194704208386543e-01 4.5570016549279959e+00 -7.3322968877636390e+00
20 -2.8597552716536701e+00 -3.9142546509175795e+00 3.6472607846262282e+00
9 1.3998347270020068e+00 -6.8051250475180805e+00 5.7998401767504948e-01
27 -1.8378767955039572e+00 7.4880775187281836e+00 -2.6847264287897370e+00
28 6.6966633084764275e+00 -2.2313684819595627e+00 4.2842114179050474e+00
29 -4.4013620295570117e+00 -5.2116284612748709e+00 -1.6564246236923332e+00
16 5.1256241085467948e+01 -6.6172009357322096e+01 1.2070958681248621e+01
17 -1.7692901792987357e+01 1.6463316638296639e+01 3.6795624043957730e+01
1 3.2379543694095098e+01 8.3517533474668468e+01 3.0446324765540290e+01
5 -6.8204117349047289e-01 6.2446579392733426e-01 2.7378988196032050e-01
25 5.3901883666295758e+00 -3.4508321075480375e-01 4.2395901512378664e+00
24 -1.2476217160082399e+00 7.0412608813835584e+00 -3.7704984785654676e+00
26 -4.6303654285662148e+00 -6.8134281022640719e+00 -1.0346808859877121e+00
...

92
unittest/force-styles/tests/mol-pair-lj_mdf.yaml Normal file
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@ -0,0 +1,92 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 5 00:27:46 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/mdf
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj/mdf 6.5 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
epsilon 2
sigma 2
natoms: 29
init_vdwl: 749.238128769917
init_coul: 0
init_stress: ! |2-
2.1793844857971967e+03 2.1988910807167194e+03 4.6653956464347211e+03 -7.5956623392526990e+02 2.4752218664713212e+01 6.6652254832700567e+02
init_forces: ! |2
21 -7.1566239135890612e+01 -8.1615637646874362e+01 2.2589575706544451e+02
22 -1.0808841110845904e+02 -2.6193795811011707e+01 -1.6957912582510789e+02
23 1.7964463249215535e+02 1.0782103141601046e+02 -5.6305809828670370e+01
19 3.2119183384465578e-04 -2.4442950403900178e-04 1.7531402321548887e-03
18 -1.8856205920908226e-02 -3.3657380846641556e-02 3.1345559228195874e-02
20 -9.9797590977484174e-04 -1.0244014514626874e-03 3.9741350958193134e-04
28 -1.8041314536249783e+02 7.7534100857114439e+01 -1.2206963127965662e+02
4 -7.8711102183152724e+00 2.1350433612475350e+00 -5.5954483189689093e+00
10 5.3118875274634945e+02 -6.1040990309251561e+02 -1.8355872279721558e+02
11 -2.3530151263226666e+00 -5.9077525030323912e+00 -9.6590611210259443e+00
12 1.7527040556419152e+01 1.0633031637151412e+01 -7.9253531066396237e+00
14 -3.3852718245345153e+00 6.8637005694452491e-01 -8.7507089611400648e+00
3 -1.3528903744071795e+02 -3.8704313350789641e+02 -1.4568978426110141e+02
6 -8.3190657145323598e+02 9.6394157585967685e+02 1.1509101058588815e+03
7 5.8203391152120972e+01 -3.3609018510471901e+02 -1.7179623897115100e+03
15 -2.0454759617429125e-01 8.4846189340026257e+00 3.0131599324912650e+00
8 1.4451392646293456e+02 -1.0927476052490434e+02 3.9990594285329479e+02
9 7.9156945404948033e+01 8.5273009664329621e+01 3.5032175683823192e+02
16 4.6326331422454956e+02 -3.3087729037420371e+02 -1.1893030196750692e+03
17 -4.5334322511776901e+02 3.1554322933650496e+02 1.2058421140909545e+03
5 -2.5176757267276133e+00 -4.0521510680612858e+00 1.2152704057983797e+01
13 8.0986456357509553e+00 -3.2098047359651880e+00 -1.4896595191878617e-01
2 1.5828554631286443e+02 1.3025008843150323e+02 -1.8629682358090724e+02
1 -2.3333456445729393e+01 2.6994541715130111e+02 3.3272836403600098e+02
27 5.1810629413950949e+01 -2.2705426061698401e+02 9.0848881987846696e+01
29 1.2861063445049936e+02 1.4952718810862581e+02 3.1216037810340740e+01
24 3.6591395075232853e+01 -2.1181605371471485e+02 1.1218279667490468e+02
25 -1.4851496073494772e+02 2.3907129094414341e+01 -1.2485640713592713e+02
26 1.1191134635354308e+02 1.8789782100385852e+02 1.2650134235513635e+01
run_vdwl: 146.142938771306
run_coul: 0
run_stress: ! |2-
6.2607827422370883e+02 6.7185771646959995e+02 4.8484269825432040e+02 -3.1994971119380688e+02 -2.8453599030980964e+01 1.2292331223237350e+02
run_forces: ! |2
21 -9.9361952309491066e+00 -1.2017775020353685e+01 3.8871115643964899e+01
22 -1.8317763935337275e+01 -4.4399886451888806e+00 -2.9440610409403156e+01
23 2.8242484527873099e+01 1.6470730701095320e+01 -9.4179941582837330e+00
19 2.5788523138616681e-04 -2.4689081230698263e-04 1.6839267797863840e-03
18 -1.8058839496734806e-02 -3.1846480759106975e-02 2.9996583084227656e-02
20 -8.8284959462040197e-04 -9.1548924391997983e-04 3.8796476197999985e-04
28 -2.5472489346144421e+01 1.1754711219486996e+01 -1.7174787246988213e+01
4 -8.6006937785047199e+00 3.1744103796518286e+00 -6.2092116768831964e+00
10 6.4812479379225636e+01 -7.6374990958105926e+01 -7.5660080738756648e+01
11 -6.2988692484755910e+00 -8.0952467316475172e+00 -1.6391401801081880e+01
12 1.4369329449674010e+01 1.2193215509952983e+01 -8.2527090649331765e+00
14 -2.7952420267096540e+00 4.3889411992317068e-01 -7.1100894724883599e+00
3 -2.4823731194481798e+02 1.0508770689878355e+02 8.6172340602494870e+01
6 1.1683409017502125e+02 -9.8726850559552034e+01 -1.4208744781635966e+02
7 3.8041358692158114e+00 -1.0705007215066576e+01 -4.2399446322832219e+01
15 -3.9779622065865550e-01 8.1106030137207359e+00 3.0711098878236198e+00
8 -1.9935799766053155e+01 1.9886787977710259e+01 5.5348128888062327e+01
9 1.1205806049421183e+01 1.3198926774269243e+01 4.9879830296866871e+01
16 5.2787474086118877e+01 -6.7733534176990901e+01 1.5088298239601505e+01
17 -1.4633177660642213e+01 1.0014392510695110e+01 4.0799972741104789e+01
5 -1.7308376426194827e+00 -2.5575752575563651e+00 1.0273464022561964e+01
13 7.3377104327473983e+00 -2.7954976458396432e+00 -1.0299311972585762e-01
2 1.8550219067108070e+01 1.4016234288534728e+01 -2.2757514465613184e+01
1 1.2964000396689100e+01 8.0892267678816779e+01 6.0323237031964290e+01
27 3.4727551332752293e+00 -3.8994887375138561e+01 1.1702853254878343e+01
29 2.2007795730451406e+01 2.7247258188486892e+01 5.4673625160789614e+00
24 1.2413262420490540e+01 -3.6423612222048767e+01 2.3794298924499884e+01
25 -3.0031415092604146e+01 5.3796434394870500e+00 -2.5778439006629661e+01
26 1.7604732980064760e+01 3.1032191967689467e+01 1.9586447754505791e+00
...

98
unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml Normal file
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@ -0,0 +1,98 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 22:34:05 202
epsilon: 2.5e-09
prerequisites: ! |
atom full
pair lj/long/coul/long
kspace ewald/disp
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
kspace_style ewald/disp 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/long/coul/long long long 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
epsilon 2
sigma 2
cut_coul 0
natoms: 29
init_vdwl: 749.373775521848
init_coul: 225.821848735651
init_stress: ! |2-
2.1566619971777413e+03 2.1561339403554666e+03 4.6267173339267038e+03 -7.5508634750896965e+02 1.8219503143980933e+01 6.7619476298066934e+02
init_forces: ! |2
21 -6.9663078206757802e+01 -7.7247842236131575e+01 2.1698923904789154e+02
22 -1.0627534327922656e+02 -2.6762808345698627e+01 -1.6366217395385436e+02
23 1.7552280114681895e+02 1.0442576888889987e+02 -5.2822890438435344e+01
19 1.9902557918686501e+00 -7.2127903766292345e-01 5.5221986305507542e+00
18 3.5638692666172422e-01 4.7708004662635961e+00 -7.8562973913826930e+00
20 -2.9135459365280232e+00 -3.9876257468979133e+00 4.1253810225248220e+00
28 -1.7608393218721972e+02 7.3301695273891653e+01 -1.1852448845086707e+02
4 -7.9525168048307062e+00 2.1530558910616153e+00 -5.8369676346310433e+00
10 5.3094739052295813e+02 -6.1005894283134398e+02 -1.8379453639173889e+02
11 -3.2540353416884504e+00 -4.8803812583757731e+00 -1.0223100574306732e+01
12 2.0391732339908895e+01 1.0150596136392895e+01 -6.4978645047041876e+00
14 -4.4396728398821734e+00 1.0430003764525568e+00 -8.8469671673600931e+00
3 -1.3527896421124342e+02 -3.8712541504537563e+02 -1.4567430847877733e+02
6 -8.3040950170101348e+02 9.6005842292884233e+02 1.1483426887159101e+03
7 5.8117175687954337e+01 -3.3519934557062885e+02 -1.7141478181450425e+03
15 1.4998012722969783e-01 8.2845474327265212e+00 2.0021377005588481e+00
8 1.4294493115607600e+02 -1.0474128229188183e+02 4.0227521351864101e+02
9 8.0782717537312465e+01 7.9461643941257961e+01 3.5173834992581641e+02
16 4.6253004097986656e+02 -3.3139195729360387e+02 -1.1873816589058192e+03
17 -4.5576220608837838e+02 3.2170885522567096e+02 1.1992075671588939e+03
5 -3.0584207850172209e+00 -3.3883611651162857e+00 1.2083104846337029e+01
13 8.0251516902483022e+00 -3.2176928539144192e+00 -3.2683193496839047e-01
2 1.5804318236525782e+02 1.2736090831253274e+02 -1.8761883190634558e+02
1 -2.0622983050283263e+01 2.6956534532026660e+02 3.3304204789258222e+02
27 4.9787264718793395e+01 -2.1702378474562562e+02 8.7171908352443239e+01
29 1.2668890703778598e+02 1.4371750615298978e+02 3.1331419699767945e+01
24 3.5025338279002199e+01 -2.0265091608486298e+02 1.0716856701427869e+02
25 -1.4546283072641876e+02 2.0973207656415436e+01 -1.2144531070379874e+02
26 1.0987377485074465e+02 1.8142228050345557e+02 1.3660223055835980e+01
run_vdwl: 147.102364008907
run_coul: 231.547240603322
run_stress: ! |2-
6.0919935250491551e+02 6.3107470765705614e+02 4.5857011705905336e+02 -3.1004402377451629e+02 -2.9997154278408505e+01 1.3052868202596429e+02
run_forces: ! |2
21 -9.8169833938045379e+00 -9.2669714376458963e+00 3.5600822909468476e+01
22 -1.7981885549494010e+01 -5.1466617324636976e+00 -2.7099256944231378e+01
23 2.7159951409317031e+01 1.5032360893520082e+01 -7.6945199175791847e+00
19 2.4125436021018882e+00 -8.7915717496651880e-01 5.4231245848210579e+00
18 -6.3511633841592818e-01 4.8016018951715571e+00 -6.5708485328908521e+00
20 -2.7248396478511525e+00 -3.8904046151637077e+00 3.4618845539001772e+00
28 -2.4164813811789394e+01 9.4962039160805443e+00 -1.5922768136625390e+01
4 -8.8802504594522595e+00 3.3242350511107621e+00 -6.4498813962602277e+00
10 6.4065527994741615e+01 -7.5533327018403170e+01 -7.5547040082015059e+01
11 -7.3191435057005689e+00 -6.8856547025426540e+00 -1.7097167055797030e+01
12 1.7335566137434544e+01 1.1587180022734630e+01 -6.6964801282487851e+00
14 -4.2028745546918724e+00 8.3860817870069837e-01 -7.1471580074965013e+00
3 -2.4626133602019385e+02 1.0354035819524533e+02 8.5144455301573700e+01
6 1.1513979588742382e+02 -9.9341738204392712e+01 -1.4128601885199984e+02
7 4.4093108872000943e+00 -1.0659979486113585e+01 -4.1678740081576677e+01
15 -2.3354961647907332e-01 7.7706838073650077e+00 2.0010271260944892e+00
8 -1.9868174215644906e+01 2.2747119708705185e+01 5.6457083257617292e+01
9 1.3497170998650029e+01 6.1641420592811746e+00 5.3035466506751398e+01
16 5.2780261844222451e+01 -6.8530902806078814e+01 1.3740502790968277e+01
17 -1.8298619359534733e+01 1.7602795979823796e+01 3.7174291165212864e+01
5 -2.3923099687291249e+00 -1.8640339713465230e+00 1.0409864464366862e+01
13 7.3170463446330158e+00 -2.7360332431253380e+00 -4.0456559200963493e-01
2 1.9396918496621819e+01 1.2345121475473629e+01 -2.5332946995506887e+01
1 1.5314330456082375e+01 7.9288612018111891e+01 6.1575302851027473e+01
27 2.2636822475247982e+00 -3.4114834383077067e+01 1.0082389229026969e+01
29 2.2535327971293803e+01 2.4637800729644507e+01 5.7706525547454497e+00
24 1.1640105282264134e+01 -3.2220308641371709e+01 2.1233690113732802e+01
25 -2.9814418732341025e+01 3.4702372594087434e+00 -2.4986236433790651e+01
26 1.7326775614611016e+01 2.8422946226313826e+01 2.8030707467207598e+00
...

106
unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml Normal file
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@ -0,0 +1,106 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 5 00:09:41 202
epsilon: 2.5e-09
prerequisites: ! |
atom full
pair lj/long/tip4p/long
kspace pppm/disp/tip4p
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
kspace_style pppm/disp/tip4p 1.0e-5
kspace_modify gewald 0.3
kspace_modify force/disp/real 0.001
kspace_modify force/disp/kspace 0.005
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/long/tip4p/long long long 5 2 5 1 0.15 10.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.0 1.0
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
epsilon 2
sigma 2
cut_coul 0
qdist 0
typeO 0
typeH 0
typeA 0
typeB 0
natoms: 29
init_vdwl: 584.670359070893
init_coul: 220.904588455609
init_stress: ! |2-
1.4179907710686800e+03 1.6981521125769434e+03 3.8247897920378318e+03 -1.0685165959910000e+03 -2.2301722743707356e+02 7.0678975820574487e+02
init_forces: ! |2
8 2.2222306044968605e+02 -1.9487724696670366e+01 7.5254097292077699e+02
10 5.2854811459765585e+02 -6.1591055640552827e+02 -1.9340281889206480e+02
11 -9.3766468714515083e-01 1.0563570081719666e+00 -5.5775016157678969e-01
12 2.4920321038787336e+01 1.6044685998834332e+01 -1.2382366088836434e+01
13 -7.5720341868659891e-02 3.8771870463784643e-02 -1.8346420143728437e-01
14 -1.0557021360462446e+00 3.6717699327037623e-01 -1.0728805745473938e-01
21 1.5193589736067006e+00 3.2144199746827060e+00 -6.7582249769579992e+00
22 4.4657560788388375e+00 1.0585017750862742e+00 5.8268274399136191e+00
23 -6.2938570049582721e+00 -3.9616619683096239e+00 1.3192742125017050e+00
2 -1.9557447317357476e-01 -2.8434285081522326e+00 -1.2037651950271906e+00
3 -1.4543663215803275e+02 -3.8854700230609649e+02 -1.3922266572263314e+02
4 -7.9314985076196221e-02 1.6213100389693674e-02 -2.3663766119408855e-01
6 -8.3044669790717535e+02 9.6003930588319429e+02 1.1483694845351552e+03
7 5.8135901238435778e+01 -3.3519692559066823e+02 -1.7141558265358585e+03
19 1.9911576767872459e+00 -7.2195818815493007e-01 5.5334687249487722e+00
15 3.5162903411425850e-01 -1.9165356159914385e-01 -1.0148654643051218e+00
18 3.5327086472169167e-01 4.7616025813691065e+00 -7.8715629057183572e+00
20 -2.9127117202365591e+00 -4.0021932942639236e+00 4.1375029574097315e+00
9 1.5618123600658951e+00 -5.8578897456975190e+00 1.3701369934457452e+00
27 -1.5292288455593308e+00 7.3670373106559826e+00 -2.7248019397070071e+00
28 6.4035005649493373e+00 -2.1779026033512965e+00 4.1727097093108503e+00
29 -4.5201927345996609e+00 -5.1735150000565122e+00 -1.4886414114328006e+00
16 4.6235899529451524e+02 -3.3129450612400723e+02 -1.1872104985788901e+03
17 -4.5562419655396923e+02 3.2174933527940811e+02 1.1991777261050875e+03
1 1.3731384310026212e+02 3.9920027772905786e+02 1.4671535217916167e+02
5 -5.4637104265427705e-01 6.5601084479287264e-01 -6.8979874489124904e-02
25 4.9746148340477285e+00 -5.2361546171101481e-01 3.9262151074199747e+00
24 -1.0905447595485707e+00 6.8024491466434549e+00 -3.6841669154260259e+00
26 -4.3769267564308150e+00 -6.4816120417538885e+00 -8.1534630212244308e-01
run_vdwl: 102.179199300034
run_coul: 221.720433682748
run_stress: ! |2-
3.9536836553765141e+02 4.7478727916825858e+02 2.6697772038148400e+02 -3.2473550848789193e+02 -9.3384514166241075e+01 1.1447113579081201e+02
run_forces: ! |2
8 -1.6165004112278756e+00 3.2404331460808010e+01 1.0398180213417409e+02
10 3.9959069718897830e+01 -6.7059816352959075e+01 -8.8447797471709336e+01
11 -1.0802302724434487e+00 1.1219894781482571e+00 -8.4425247465345110e-01
12 2.0545790284601139e+01 1.6756491334841474e+01 -1.0147375238241510e+01
13 -4.0343160760632858e-02 1.7788248617435720e-01 -2.9853581127691381e-01
14 -1.3513520043567611e+00 4.4595903020145872e-01 -2.6265867349772842e-01
21 1.4156879189472298e+00 3.1994561603022262e+00 -6.4435674649218200e+00
22 4.7559002342185170e+00 1.1887791924041373e+00 5.7934241514806777e+00
23 -6.5791517503098147e+00 -3.9974743977995981e+00 1.1725342770695499e+00
2 -2.6293174854835494e-01 -1.8753559371951027e+00 -6.6074808957247011e-01
3 -2.3593858163135542e+02 9.7836073832424731e+01 8.4490012437396274e+01
4 -3.7637792579260942e-01 1.4515340458953779e-01 -2.8559892786003688e-01
6 1.0933370032075533e+02 -9.6549084434052688e+01 -1.2841653188645316e+02
7 4.9593743734414844e+00 -1.0982204203938895e+01 -4.0074328838316966e+01
19 2.3514081527258295e+00 -7.5579018972106127e-01 5.6642935683113480e+00
15 3.1593459354069853e-01 -2.5515203367685618e-01 -1.0797884995990836e+00
18 -1.6194616129658915e-01 4.5570023068647920e+00 -7.3322986650341173e+00
20 -2.8597532632604761e+00 -3.9142531545560884e+00 3.6472614524509823e+00
9 1.3998365183815513e+00 -6.8051264978599937e+00 5.7998556240875643e-01
27 -1.8378773074731143e+00 7.4880773774134273e+00 -2.6847264541457085e+00
28 6.6966605937650119e+00 -2.2313693479552641e+00 4.2842101034958411e+00
29 -4.4013595213701331e+00 -5.2116280001388224e+00 -1.6564229418774450e+00
16 5.1256239710097070e+01 -6.6172008213279113e+01 1.2070962934376746e+01
17 -1.7692899959460689e+01 1.6463316404082679e+01 3.6795619396120941e+01
1 3.2379542492535499e+01 8.3517533524615516e+01 3.0446324181960531e+01
5 -6.8204117082861870e-01 6.2446673283831045e-01 2.7379021679282883e-01
25 5.3901862883659399e+00 -3.4508438067956654e-01 4.2395892150869932e+00
24 -1.2476217919079715e+00 7.0412610246690157e+00 -3.7704987274780017e+00
26 -4.6303631198805943e+00 -6.8134266065659226e+00 -1.0346794664878620e+00
...

103
unittest/force-styles/tests/mol-pair-nm_cut.yaml Normal file
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@ -0,0 +1,103 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 17:09:02 202
epsilon: 5e-13
prerequisites: ! |
atom full
pair nm/cut
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: nm/cut 8.0
pair_coeff: ! |
1 1 0.02 2.5 12.0 6.0
1 2 0.01 1.75 9.0 6.0
1 3 0.02 2.85 12.0 6.0 8.0
1 4 0.0173205 2.8 12.0 6.0
1 5 0.0173205 2.8 9.0 6.0 7.0
2 2 0.005 1 10.0 8.0
2 3 0.01 2.1 12.0 6.0
2 4 0.005 0.5 12.0 6.0
2 5 0.00866025 2.05 12.0 6.0
3 3 0.02 3.2 12.0 6.0
3 4 0.0173205 3.15 12.0 6.0
3 5 0.0173205 3.15 12.0 6.0
4 4 0.015 3.1 12.0 6.0
4 5 0.015 3.1 12.0 6.0
5 5 0.015 3.1 12.0 6.0
extract: ! |
e0 2
r0 2
nn 2
mm 2
natoms: 29
init_vdwl: 184.287044185624
init_coul: 0
init_stress: ! |2-
5.3813236495134174e+02 5.4343071830390340e+02 1.1547088216894811e+03 -1.8847200529399379e+02 4.5015073775137813e+00 1.6576854507236479e+02
init_forces: ! |2
21 -1.7776820480307318e+01 -2.0259997401419206e+01 5.6076788250271150e+01
22 -2.6828711006106499e+01 -6.5014561576040490e+00 -4.2091369108075426e+01
23 4.4599549478199776e+01 2.6768376287723640e+01 -1.3978846389509037e+01
19 8.9599139353570940e-05 -2.5713524656850349e-04 9.8463703021094552e-04
18 -1.3981115573065715e-02 -2.3574038208045569e-02 1.9799492491330419e-02
20 -4.7251838533789967e-04 -5.1841430219707826e-04 2.2530768931685387e-04
28 -4.4799490702516259e+01 1.9253130813645878e+01 -3.0311947397740930e+01
4 -5.8171029768045524e-01 1.5275097611614410e-01 -4.1557262125782940e-01
10 1.3187353642110816e+02 -1.5290514882771478e+02 -4.7331526023227468e+01
11 -1.6627726879601451e-01 -4.2097176264150921e-01 -6.9069551898153847e-01
12 4.9202042997632418e+00 3.5984939887295972e+00 -2.8993177096232090e+00
14 -2.5786650461567612e-01 4.9646848155811080e-02 -6.4057822358865912e-01
3 -3.5293778646167176e+01 -9.6505809068742295e+01 -3.5089559562220217e+01
6 -2.0719068146254853e+02 2.4015904798135244e+02 2.8700449765521290e+02
7 1.4616588596411283e+01 -8.3792797521444157e+01 -4.2793727645451901e+02
15 -2.5487027107047550e-02 6.2889888030181318e-01 2.2754512517874129e-01
8 3.6141369683501118e+01 -2.7244286321213682e+01 9.9533553100239558e+01
9 1.9676415400506308e+01 2.1193436963044455e+01 8.7070015489461156e+01
16 1.1533102546700174e+02 -8.2309154480767816e+01 -2.9636588095849100e+02
17 -1.1295844011689194e+02 7.8655771094507827e+01 3.0029390460918864e+02
5 -1.9610341273963988e-01 -3.4510510985780279e-01 8.7565773587182028e-01
13 6.0384217047235356e-01 -2.4285652960220039e-01 -9.1071460330150976e-03
2 3.9311209415453156e+01 3.2344999467423904e+01 -4.6269091861167823e+01
1 -5.7803836599681517e+00 6.7003281032847667e+01 8.2632532722127237e+01
27 1.2882964877239125e+01 -5.6361972106685570e+01 2.2561805670401998e+01
29 3.1921004443145875e+01 3.7112558101945595e+01 7.7475966898074331e+00
24 9.0671273282259968e+00 -5.2589429509498167e+01 2.7833672219843749e+01
25 -3.6859257404003486e+01 5.9328347038337812e+00 -3.0988339748843647e+01
26 2.7784534443239018e+01 4.6650107245319447e+01 3.1405300184637817e+00
run_vdwl: 87.3805301522505
run_coul: 0
run_stress: ! |2-
3.2220848997846764e+02 3.3970982498430038e+02 4.0549081602547108e+02 -1.0911586410655545e+02 3.1721734197563578e+01 5.9904472580667928e+01
run_forces: ! |2
21 -1.0244890466878260e+01 -1.1161890912597492e+01 3.3400934862718010e+01
22 -1.6307421863240453e+01 -4.1510601766304225e+00 -2.5182091146175654e+01
23 2.6546070943422158e+01 1.5320133943014929e+01 -8.2119515624220654e+00
19 4.7350467313252411e-05 -2.8574399923812961e-04 9.8256484718186959e-04
18 -1.3922196387781534e-02 -2.3448898920973363e-02 1.9494185574706925e-02
20 -4.1672805476179774e-04 -4.6737847668254311e-04 2.2341858407757333e-04
28 -2.5247952800915591e+01 1.1008685262680311e+01 -1.6830364275817590e+01
4 -5.8011549844082200e-01 1.6648262512610876e-01 -4.2336366435149325e-01
10 7.8914522223584413e+01 -9.3708686539009378e+01 -3.3793019770182894e+01
11 -2.1334920775551727e-01 -4.3406272072677082e-01 -7.5374799100455325e-01
12 4.7144371811227055e+00 3.7306767541893193e+00 -2.9238551688511478e+00
14 -2.3290607454827431e-01 3.5689720853724412e-02 -5.7463955199372629e-01
3 -2.7728726663214978e+01 -5.7270691389297163e+01 -2.0394195609633350e+01
6 -1.0279767377150741e+02 1.0129545699137525e+02 2.3755271681023000e+01
7 5.9210274646992609e+00 -2.1219330699633812e+01 -9.3044466451442958e+01
15 -3.9179374976013356e-02 6.4083141494904250e-01 2.4555152913937292e-01
8 6.0063554365050491e+00 -2.4343067888524783e+00 5.1948415111977027e+01
9 1.0296157246519867e+01 1.1136689876602833e+01 4.5421080165663469e+01
16 3.4262986487221760e+01 -2.7157079887673600e+01 -7.6693091300069824e+01
17 -3.0731777593630067e+01 2.1749060797504754e+01 8.2233717747339597e+01
5 -1.7940449100115799e-01 -3.1155730279714389e-01 8.5069320888114552e-01
13 5.7965012982799591e-01 -2.2247544988006879e-01 -6.9144867837503962e-03
2 1.9140909330783455e+01 1.5556017767601208e+01 -2.2294815501056796e+01
1 2.6909892703148977e+00 4.8467146468678010e+01 4.6436777787770538e+01
27 6.2823683362652609e+00 -3.3698901911436543e+01 1.1873623002496267e+01
29 1.8970045716132763e+01 2.2693938562091112e+01 4.9542362695715862e+00
24 9.5510915284075306e+00 -3.3711360947123012e+01 2.0468641909251474e+01
25 -2.6910802160058282e+01 4.0814024426984608e+00 -2.2827450375147130e+01
26 1.7351880245334943e+01 2.9623394119689706e+01 2.3443234100954937e+00
...

103
unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml Normal file
View File

@ -0,0 +1,103 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 17:09:08 202
epsilon: 5e-13
prerequisites: ! |
atom full
pair nm/cut/coul/cut
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: nm/cut/coul/cut 8.0
pair_coeff: ! |
1 1 0.02 2.5 12.0 6.0
1 2 0.01 1.75 9.0 6.0
1 3 0.02 2.85 12.0 6.0 8.0
1 4 0.0173205 2.8 12.0 6.0
1 5 0.0173205 2.8 9.0 6.0 7.0
2 2 0.005 1 10.0 8.0
2 3 0.01 2.1 12.0 6.0
2 4 0.005 0.5 12.0 6.0
2 5 0.00866025 2.05 12.0 6.0
3 3 0.02 3.2 12.0 6.0
3 4 0.0173205 3.15 12.0 6.0
3 5 0.0173205 3.15 12.0 6.0
4 4 0.015 3.1 12.0 6.0
4 5 0.015 3.1 12.0 6.0
5 5 0.015 3.1 12.0 6.0
extract: ! |
e0 2
r0 2
nn 2
mm 2
natoms: 29
init_vdwl: 184.286785891603
init_coul: -135.322201772298
init_stress: ! |2-
5.1099535412443879e+02 4.9267015856417487e+02 1.0972826650625757e+03 -1.9179119371088936e+02 -3.5985836516943652e+00 1.6890666491875683e+02
init_forces: ! |2
8 3.4432579872496632e+01 -2.3062478463316680e+01 1.0196257581358861e+02
10 1.3156277736186865e+02 -1.5256269193303697e+02 -4.7528776206099316e+01
11 -1.1549608580120421e+00 7.0751627315313514e-01 -1.2306532477500820e+00
12 8.2305373454600836e+00 2.8332067643232048e+00 -1.6285990412442382e+00
13 2.2152653863898988e-01 -2.5442239617884921e-01 -1.7821156240885982e-02
14 -1.4864243248803288e+00 4.9691633196181018e-01 -6.5591950906426355e-01
21 -1.5230523428245663e+01 -1.8827777303529409e+01 4.5543598985413915e+01
22 -2.5331360436022880e+01 -5.4301878248720961e+00 -3.5349975516643234e+01
23 4.0112972843495513e+01 2.2949867135700025e+01 -9.6970781334064569e+00
2 3.9621008700560012e+01 3.0171229889604540e+01 -4.8145332639882334e+01
3 -3.5364644744971940e+01 -9.6539501255026011e+01 -3.5029548782863188e+01
4 -5.3015461109817663e-01 1.6289587757514515e-01 -7.2423374326431356e-01
6 -2.0517469128198312e+02 2.3641073678086124e+02 2.8403110395134235e+02
7 1.4287738299209584e+01 -8.3042673557006708e+01 -4.2404138177988466e+02
19 1.6182226631729169e+00 -1.6594283813607693e+00 5.6553541079235838e+00
15 1.9536455977505707e-01 4.6553673584615141e-01 -7.3823010387388632e-01
18 1.2607896146319246e+00 6.6515350853351460e+00 -9.8941034529134715e+00
20 -3.4521573063242741e+00 -3.1789176785999720e+00 4.2591620921699045e+00
9 2.1504316475975024e+01 1.5520947058320779e+01 8.8721284584619994e+01
27 1.0035511306793698e+01 -4.5249946085110551e+01 1.8136503701331897e+01
28 -3.9953070294941519e+01 1.3962092508592026e+01 -2.6231057257176037e+01
29 3.0657392434855581e+01 3.0940622604427993e+01 8.6697893689665211e+00
16 1.1408068052592634e+02 -8.3363365075734180e+01 -2.9358101411834207e+02
17 -1.1530269288646562e+02 8.4705249217102178e+01 2.9252691476710731e+02
1 -3.3237622364758597e+00 6.7713954997753760e+01 8.3067188829067177e+01
5 -5.9482314827521177e-01 3.6012564229132904e-01 7.9763541784878933e-01
25 -3.3278855135511762e+01 2.8247579501663811e+00 -2.7042493390233950e+01
24 6.6473466694181287e+00 -4.2720688813774373e+01 2.5475101119120744e+01
26 2.5709355480930235e+01 3.9014887914531776e+01 2.6900053403817590e+00
run_vdwl: 88.9175999419531
run_coul: -138.787333288031
run_stress: ! |2-
3.0151851275109726e+02 2.8788003764456943e+02 3.5781730323314935e+02 -1.1135409996112588e+02 2.7888145964470993e+01 6.3524744479689346e+01
run_forces: ! |2
8 6.0588124647054942e+00 3.8680189169215584e-01 5.4478682186983576e+01
10 7.7897050228512299e+01 -9.2618565907995446e+01 -3.3771026542016330e+01
11 -1.2629054611570685e+00 7.5028580843540960e-01 -1.3737807401582940e+00
12 8.0971113295008710e+00 2.9619739555102487e+00 -1.5156612407719772e+00
13 1.8419778641790938e-01 -2.0876409352990058e-01 -6.8918587781582497e-02
14 -1.6166592074637764e+00 4.9899997991549006e-01 -6.1017936467869205e-01
21 -8.7234762888499251e+00 -1.1111049866840020e+01 2.6611632047652662e+01
22 -1.6222512975167248e+01 -3.2059138553395936e+00 -2.1059186457983976e+01
23 2.4430942281728669e+01 1.3064470763019658e+01 -4.9657856238936882e+00
2 1.9509100336298566e+01 1.3173861972463717e+01 -2.4435825230222051e+01
3 -2.7666690627572226e+01 -5.7174704804112359e+01 -2.0312202913351406e+01
4 -5.9165543023177547e-01 2.1130423212016050e-01 -7.5184772141344403e-01
6 -1.0200835568981525e+02 9.8851903276497609e+01 2.2431072258563226e+01
7 5.8603879833891792e+00 -2.0934488863775119e+01 -9.1739711020933825e+01
19 2.0267694810591834e+00 -1.5719325080621274e+00 5.6577247326467335e+00
15 1.4134672864564285e-01 3.8682976827810273e-01 -7.8264810328605128e-01
18 6.5408944378899125e-01 6.4997668701115323e+00 -9.0846882436637184e+00
20 -3.3715760959410086e+00 -3.1317623048619483e+00 3.6465746194545696e+00
9 1.2477759595545781e+01 4.7458417509794693e+00 4.7903544783340884e+01
27 4.5128227256949884e+00 -2.5732727186368709e+01 9.1700664328635781e+00
28 -2.2899233533808879e+01 7.5797252783122557e+00 -1.4962456949477756e+01
29 1.9459740013730769e+01 1.8390473706846340e+01 6.1473000534842477e+00
16 3.3742288366815032e+01 -2.8839898654159462e+01 -7.6161801510332623e+01
17 -3.4040510122767664e+01 2.8871469436517536e+01 7.6530600798863290e+01
1 4.9445212873106597e+00 4.8604615143812858e+01 4.7122128212972150e+01
5 -6.0582161037353077e-01 3.9965042494578573e-01 8.4001344709756087e-01
25 -2.5309520522992685e+01 1.4170230804280064e+00 -2.0530781135740853e+01
24 7.2136498689090596e+00 -2.7417616225778659e+01 1.9584994653769748e+01
26 1.7108327644087961e+01 2.5152426930937015e+01 2.0021671580140268e+00
...

109
unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml Normal file
View File

@ -0,0 +1,109 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 17:09:12 202
epsilon: 7.5e-13
prerequisites: ! |
atom full
pair nm/cut/coul/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: nm/cut/coul/long 8.0
pair_coeff: ! |
1 1 0.02 2.5 12.0 6.0
1 2 0.01 1.75 9.0 6.0
1 3 0.02 2.85 12.0 6.0 8.0
1 4 0.0173205 2.8 12.0 6.0
1 5 0.0173205 2.8 9.0 6.0 7.0
2 2 0.005 1 10.0 8.0
2 3 0.01 2.1 12.0 6.0
2 4 0.005 0.5 12.0 6.0
2 5 0.00866025 2.05 12.0 6.0
3 3 0.02 3.2 12.0 6.0
3 4 0.0173205 3.15 12.0 6.0
3 5 0.0173205 3.15 12.0 6.0
4 4 0.015 3.1 12.0 6.0
4 5 0.015 3.1 12.0 6.0
5 5 0.015 3.1 12.0 6.0
extract: ! |
e0 2
r0 2
nn 2
mm 2
cut_coul 0
natoms: 29
init_vdwl: 184.286785891603
init_coul: 225.821815126925
init_stress: ! |2-
5.1535561642229106e+02 5.0058662653359033e+02 1.1159625282020661e+03 -1.8397466102442883e+02 -2.0220636765660638e+00 1.7544854550792292e+02
init_forces: ! |2
8 3.4572734326141102e+01 -2.2709011166557751e+01 1.0190201388959704e+02
10 1.3163065394972341e+02 -1.5255187760681488e+02 -4.7566872183542166e+01
11 -1.0673114564038046e+00 6.0655281622864732e-01 -1.2545988594461333e+00
12 7.7809585200300058e+00 3.1160398793201316e+00 -1.4701791888504216e+00
13 5.3014557250212346e-01 -2.5075115207640880e-01 -1.8692015200156273e-01
14 -1.3123789187002088e+00 4.0626415990577358e-01 -7.3662740015731798e-01
21 -1.5875835643064573e+01 -1.5889863208570942e+01 4.7172258432278930e+01
22 -2.5015657684773860e+01 -7.0704088600117272e+00 -3.6174324111002065e+01
23 4.0477622003880207e+01 2.3373134480751212e+01 -1.0495870801503438e+01
2 3.9068866013811309e+01 2.9455617832505151e+01 -4.7591021495719247e+01
3 -3.5280048507313708e+01 -9.6589706921967377e+01 -3.5074530442718626e+01
4 -6.6290078829733745e-01 1.7069498108397532e-01 -6.5698974844320646e-01
6 -2.0569141405030027e+02 2.3627567491105717e+02 2.8443813098936624e+02
7 1.4533357696957466e+01 -8.2901362570668283e+01 -4.2411675286042595e+02
19 1.9899962970618248e+00 -7.2139551998620521e-01 5.5216058955830674e+00
15 3.2883564820812672e-01 4.2874288932750715e-01 -7.8340375997477496e-01
18 3.5910667886316144e-01 4.7762805533526835e+00 -7.8633657965049659e+00
20 -2.9130824841870520e+00 -3.9872076040781708e+00 4.1253374345150986e+00
9 2.1302134918689685e+01 1.5382116555420744e+01 8.8486496066808485e+01
27 1.0861995979992932e+01 -4.6328822142297405e+01 1.8883010243779164e+01
28 -4.0470174882584459e+01 1.5020795051869365e+01 -2.6766823901697389e+01
29 2.9999319404392626e+01 3.1302945187447804e+01 7.8628922608669090e+00
16 1.1459556574512777e+02 -8.2820743414973677e+01 -2.9444590351113385e+02
17 -1.1537978255115650e+02 8.4825361701504292e+01 2.9365401995966459e+02
1 -3.0654526282473653e+00 6.6615864099533127e+01 8.2943973715838268e+01
5 -7.3666031116459629e-01 3.1866503947918778e-01 8.0597153193899140e-01
25 -3.3807147976811798e+01 2.9988027310973613e+00 -2.7577372367283733e+01
24 7.4996662349142147e+00 -4.3426856761904077e+01 2.2815324534810056e+01
26 2.5746888892709649e+01 4.0174454060022633e+01 4.1505216253578832e+00
run_vdwl: 88.7890427418616
run_coul: 227.618554400417
run_stress: ! |2-
3.0635598308393634e+02 2.9999995329835991e+02 3.7651679958332102e+02 -1.0183873776657552e+02 2.8406303805291618e+01 6.8731216510498299e+01
run_forces: ! |2
8 6.2570948076915096e+00 5.9968199248334608e-01 5.4229326873841451e+01
10 7.7930468518609217e+01 -9.2569654855083058e+01 -3.3800107011685476e+01
11 -1.1664506658804463e+00 6.4847483437734510e-01 -1.3877843843303697e+00
12 7.6322944950278178e+00 3.2220877270364383e+00 -1.3912715610612059e+00
13 4.9946998979692925e-01 -2.0404029362764034e-01 -2.3038049522475929e-01
14 -1.4338048782589126e+00 4.1530831676547275e-01 -6.7535160187062604e-01
21 -9.4559928456115223e+00 -8.0099001470229094e+00 2.7906114629104394e+01
22 -1.5683872196782563e+01 -4.8962608979739901e+00 -2.1602316089641171e+01
23 2.4665467682660644e+01 1.3368880909004346e+01 -5.7175965801059361e+00
2 1.9339058688571782e+01 1.3183894955355052e+01 -2.4214413817124775e+01
3 -2.7636357984251024e+01 -5.7337574124714479e+01 -2.0403805085496774e+01
4 -7.2317785854410477e-01 2.3012123701053938e-01 -6.6823608613143703e-01
6 -1.0262924881477738e+02 9.8816237387658376e+01 2.2855193724464026e+01
7 6.1333589842761382e+00 -2.0873161524587445e+01 -9.1814842253625784e+01
19 2.4019142416935022e+00 -5.5367962380624247e-01 5.6339568740020347e+00
15 2.7208381309904195e-01 3.6587486744073483e-01 -8.1685924248146502e-01
18 -2.5869095557408950e-01 4.4686551047675911e+00 -7.2828189151954286e+00
20 -2.8152373515552673e+00 -3.8648878320546749e+00 3.5989260194555599e+00
9 1.2262349493515732e+01 4.7122380894283964e+00 4.7760547137590017e+01
27 5.0614248732351106e+00 -2.6848508064764058e+01 9.7078824781754722e+00
28 -2.3388993359146266e+01 7.9794289283979971e+00 -1.5074199889115411e+01
29 1.8779127218260577e+01 1.8871368090294894e+01 5.3310206621943710e+00
16 3.4214015839121672e+01 -2.8191470216648039e+01 -7.6737915466954263e+01
17 -3.4009785374980900e+01 2.8847636510026227e+01 7.7410681470074508e+01
1 5.1280232738595588e+00 4.7497083333751377e+01 4.7207507633508961e+01
5 -7.5185963468190198e-01 3.7240533102585693e-01 8.4489581899975552e-01
25 -2.5722474282894748e+01 1.5860619601688897e+00 -2.1000349201418295e+01
24 8.1932098112220579e+00 -2.7824981451273331e+01 1.6895024121350271e+01
26 1.6906584472297784e+01 2.5988679456562966e+01 3.4371702387023735e+00
...

109
unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml Normal file
View File

@ -0,0 +1,109 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 17:09:16 202
epsilon: 5e-12
prerequisites: ! |
atom full
pair nm/cut/coul/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: nm/cut/coul/long 8.0
pair_coeff: ! |
1 1 0.02 2.5 12.0 6.0
1 2 0.01 1.75 9.0 6.0
1 3 0.02 2.85 12.0 6.0 8.0
1 4 0.0173205 2.8 12.0 6.0
1 5 0.0173205 2.8 9.0 6.0 7.0
2 2 0.005 1 10.0 8.0
2 3 0.01 2.1 12.0 6.0
2 4 0.005 0.5 12.0 6.0
2 5 0.00866025 2.05 12.0 6.0
3 3 0.02 3.2 12.0 6.0
3 4 0.0173205 3.15 12.0 6.0
3 5 0.0173205 3.15 12.0 6.0
4 4 0.015 3.1 12.0 6.0
4 5 0.015 3.1 12.0 6.0
5 5 0.015 3.1 12.0 6.0
extract: ! |
e0 2
r0 2
nn 2
mm 2
cut_coul 0
natoms: 29
init_vdwl: 184.286785891603
init_coul: 225.821851347828
init_stress: ! |2-
5.1535563668501300e+02 5.0058663228965906e+02 1.1159625416266908e+03 -1.8397465772983549e+02 -2.0220541814186075e+00 1.7544854959858193e+02
init_forces: ! |2
8 3.4572733596567637e+01 -2.2709011431274082e+01 1.0190201593114163e+02
10 1.3163065406656153e+02 -1.5255187717021275e+02 -4.7566872791707098e+01
11 -1.0673115707973471e+00 6.0655351752474329e-01 -1.2545987554013556e+00
12 7.7809586887870594e+00 3.1160399372388605e+00 -1.4701800924466619e+00
13 5.3014565234400191e-01 -2.5075128500262650e-01 -1.8692002168697544e-01
14 -1.3123790631110117e+00 4.0626403937555045e-01 -7.3662725812128549e-01
21 -1.5875836014985955e+01 -1.5889862643744696e+01 4.7172259002528357e+01
22 -2.5015660385936844e+01 -7.0704105161901349e+00 -3.6174325746867012e+01
23 4.0477625196492205e+01 2.3373135655738206e+01 -1.0495869916757165e+01
2 3.9068865513677615e+01 2.9455617099928201e+01 -4.7591020157569005e+01
3 -3.5280048398649157e+01 -9.6589707037291518e+01 -3.5074530567243464e+01
4 -6.6290079171346505e-01 1.7069544377339213e-01 -6.5698955820925042e-01
6 -2.0569141450616158e+02 2.3627567585415383e+02 2.8443812919367736e+02
7 1.4533356899344014e+01 -8.2901362616912394e+01 -4.2411675492205256e+02
19 1.9899942949153411e+00 -7.2139693846497077e-01 5.5216057638120377e+00
15 3.2883559728278194e-01 4.2874259749687393e-01 -7.8340316469885862e-01
18 3.5910722977056597e-01 4.7762805084795117e+00 -7.8633666628226111e+00
20 -2.9130806625761494e+00 -3.9872064081602967e+00 4.1253385233400710e+00
9 2.1302136717273982e+01 1.5382115964517633e+01 8.8486497965632879e+01
27 1.0861995864629581e+01 -4.6328821976580151e+01 1.8883010049856995e+01
28 -4.0470177594126923e+01 1.5020794116966732e+01 -2.6766825117758021e+01
29 2.9999322027766638e+01 3.1302945696716428e+01 7.8628937666919105e+00
16 1.1459556694004317e+02 -8.2820744612264363e+01 -2.9444590318663785e+02
17 -1.1537978278388316e+02 8.4825361961770099e+01 2.9365401989722858e+02
1 -3.0654541322175968e+00 6.6615863677171617e+01 8.2943971924222254e+01
5 -7.3666014335594099e-01 3.1866598696678072e-01 8.0597176706748563e-01
25 -3.3807149952465473e+01 2.9988014337987989e+00 -2.7577373212676150e+01
24 7.4996665312988062e+00 -4.3426856369883282e+01 2.2815324088130364e+01
26 2.5746891183225689e+01 4.0174455514363842e+01 4.1505232593253609e+00
run_vdwl: 88.7890422789723
run_coul: 227.618586939201
run_stress: ! |2-
3.0635600098872106e+02 2.9999995289189127e+02 3.7651680833706763e+02 -1.0183873211601917e+02 2.8406309590055290e+01 6.8731222756055018e+01
run_forces: ! |2
8 6.2570940260324752e+00 5.9968126670698441e-01 5.4229329539586693e+01
10 7.7930468463002626e+01 -9.2569654139327270e+01 -3.3800107666501951e+01
11 -1.1664508451530349e+00 6.4847545619732350e-01 -1.3877843715123990e+00
12 7.6322954402554641e+00 3.2220875190003779e+00 -1.3912725743532917e+00
13 4.9947012164950816e-01 -2.0404050057584325e-01 -2.3038024525948572e-01
14 -1.4338049088950942e+00 4.1530810571010296e-01 -6.7535138868887457e-01
21 -9.4559930331241464e+00 -8.0098991004632829e+00 2.7906114436487847e+01
22 -1.5683873987266850e+01 -4.8962622933594009e+00 -2.1602316781003321e+01
23 2.4665469650798119e+01 1.3368881448015728e+01 -5.7175956219170798e+00
2 1.9339058453227608e+01 1.3183894289572546e+01 -2.4214412700412733e+01
3 -2.7636357943608498e+01 -5.7337574523637755e+01 -2.0403805282314181e+01
4 -7.2317789779541941e-01 2.3012174062259275e-01 -6.6823592461312853e-01
6 -1.0262924878381020e+02 9.8816237249108255e+01 2.2855192964190866e+01
7 6.1333586737843051e+00 -2.0873160449701448e+01 -9.1814844136140763e+01
19 2.4019122527189483e+00 -5.5368134730505247e-01 5.6339568269314775e+00
15 2.7208370482131622e-01 3.6587465686794030e-01 -8.1685862767273021e-01
18 -2.5869082563799595e-01 4.4686548401107347e+00 -7.2828196393286673e+00
20 -2.8152355285376500e+00 -3.8648865796955136e+00 3.5989268468207034e+00
9 1.2262351504698112e+01 4.7122358361183512e+00 4.7760548283524834e+01
27 5.0614242834928946e+00 -2.6848507245527379e+01 9.7078819846058231e+00
28 -2.3388994927528717e+01 7.9794278762031974e+00 -1.5074200518113049e+01
29 1.8779128597647372e+01 1.8871367696255678e+01 5.3310220942768991e+00
16 3.4214016589614211e+01 -2.8191470627142657e+01 -7.6737915428339093e+01
17 -3.4009785880008764e+01 2.8847638686563727e+01 7.7410680077600475e+01
1 5.1280215043131987e+00 4.7497083318141257e+01 4.7207506076282677e+01
5 -7.5185946215991617e-01 3.7240620371666983e-01 8.4489606238073323e-01
25 -2.5722475501144746e+01 1.5860605449071223e+00 -2.1000349420565563e+01
24 8.1932100263784342e+00 -2.7824980073290487e+01 1.6895023389689289e+01
26 1.6906586232236457e+01 2.5988680146207475e+01 3.4371717443579688e+00
...