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Merge branch 'master' into nofdotr-tests-and-updates

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# Conflicts:
#	unittest/cplusplus/test_lammps_class.cpp
This commit is contained in:
Axel Kohlmeyer
2021-07-10 22:36:43 -04:00
parent 3a6e27e0e8 b2a396da3c
commit 0e55c2c4f2
5991 changed files with 157337 additions and 75133 deletions
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10
unittest/force-styles/CMakeLists.txt
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@ -15,7 +15,7 @@ if(CMAKE_VERSION VERSION_LESS 3.12)
else()
find_package(Python COMPONENTS Interpreter)
endif()
if (Python_EXECUTABLE)
if(Python_EXECUTABLE)
add_custom_target(check-tests
${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/check_tests.py
-s ${LAMMPS_SOURCE_DIR} -t ${CMAKE_CURRENT_SOURCE_DIR}/tests
@ -26,14 +26,14 @@ set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR}/tests)
add_library(style_tests STATIC yaml_writer.cpp error_stats.cpp test_config_reader.cpp test_main.cpp)
target_compile_definitions(style_tests PRIVATE -DTEST_INPUT_FOLDER=${TEST_INPUT_FOLDER})
target_include_directories(style_tests PRIVATE ${LAMMPS_SOURCE_DIR})
target_link_libraries(style_tests PUBLIC GTest::GTest GTest::GMock Yaml::Yaml)
target_link_libraries(style_tests PUBLIC GTest::GTest GTest::GMock Yaml::Yaml lammps)
if(BUILD_MPI)
target_link_libraries(style_tests PUBLIC MPI::MPI_CXX)
else()
target_link_libraries(style_tests PUBLIC mpi_stubs)
endif()
# propagate sanitizer options to test tools
if (ENABLE_SANITIZER AND (NOT ENABLE_SANITIZER STREQUAL "none"))
if(ENABLE_SANITIZER AND (NOT (ENABLE_SANITIZER STREQUAL "none")))
if(CMAKE_VERSION VERSION_GREATER_EQUAL 3.13)
target_compile_options(style_tests PUBLIC -fsanitize=${ENABLE_SANITIZER})
target_link_options(style_tests PUBLIC -fsanitize=${ENABLE_SANITIZER})
@ -56,7 +56,7 @@ 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)
if(FFT_SINGLE)
list(FILTER MOL_PAIR_TESTS EXCLUDE REGEX "msm")
endif()
foreach(TEST ${MOL_PAIR_TESTS})
@ -106,7 +106,7 @@ 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)
if(FFT_SINGLE)
list(FILTER KSPACE_TESTS EXCLUDE REGEX "msm")
endif()
foreach(TEST ${KSPACE_TESTS})

2
unittest/force-styles/check_tests.py
View File

@ -31,7 +31,7 @@ if not tests_dir:
try:
src_dir = os.path.abspath(os.path.expanduser(src_dir))
tests_dir = os.path.abspath(os.path.expanduser(tests_dir))
except:
except: # lgtm [py/catch-base-exception]
parser.print_help()
sys.exit(1)

2
unittest/force-styles/error_stats.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://lammps.sandia.gov/, Sandia National Laboratories
https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/force-styles/error_stats.h
View File

@ -1,6 +1,6 @@
/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://www.lammps.org/ Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

10
unittest/force-styles/test_angle_style.cpp
View File

@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://lammps.sandia.gov/, Sandia National Laboratories
https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
@ -533,7 +533,7 @@ TEST(AngleStyle, plain)
TEST(AngleStyle, omp)
{
if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite",
@ -564,7 +564,7 @@ TEST(AngleStyle, omp)
const int nlocal = lmp->atom->nlocal;
ASSERT_EQ(lmp->atom->natoms, nlocal);
// relax error a bit for USER-OMP package
// relax error a bit for OPENMP package
double epsilon = 5.0 * test_config.epsilon;
auto f = lmp->atom->f;
@ -628,7 +628,7 @@ TEST(AngleStyle, omp)
int id = lmp->modify->find_compute("sum");
double energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for USER-OMP with angle style hybrid
// TODO: this is currently broken for OPENMP with angle style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
if (test_config.angle_style.substr(0, 6) != "hybrid")
EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
@ -695,7 +695,7 @@ TEST(AngleStyle, omp)
id = lmp->modify->find_compute("sum");
energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for USER-OMP with angle style hybrid
// TODO: this is currently broken for OPENMP with angle style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
if (test_config.angle_style.substr(0, 6) != "hybrid")
EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);

10
unittest/force-styles/test_bond_style.cpp
View File

@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://lammps.sandia.gov/, Sandia National Laboratories
https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
@ -533,7 +533,7 @@ TEST(BondStyle, plain)
TEST(BondStyle, omp)
{
if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite",
@ -564,7 +564,7 @@ TEST(BondStyle, omp)
const int nlocal = lmp->atom->nlocal;
ASSERT_EQ(lmp->atom->natoms, nlocal);
// relax error a bit for USER-OMP package
// relax error a bit for OPENMP package
double epsilon = 5.0 * test_config.epsilon;
auto f = lmp->atom->f;
@ -627,7 +627,7 @@ TEST(BondStyle, omp)
int id = lmp->modify->find_compute("sum");
double energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for USER-OMP with bond style hybrid
// TODO: this is currently broken for OPENMP with bond style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
if (test_config.bond_style.substr(0, 6) != "hybrid")
EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon);
@ -694,7 +694,7 @@ TEST(BondStyle, omp)
id = lmp->modify->find_compute("sum");
energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for USER-OMP with bond style hybrid
// TODO: this is currently broken for OPENMP with bond style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
if (test_config.bond_style.substr(0, 6) != "hybrid")
EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon);

2
unittest/force-styles/test_config.h
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@ -1,6 +1,6 @@
/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://www.lammps.org/ Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/force-styles/test_config_reader.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://lammps.sandia.gov/, Sandia National Laboratories
https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/force-styles/test_config_reader.h
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@ -1,6 +1,6 @@
/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://www.lammps.org/ Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

10
unittest/force-styles/test_dihedral_style.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://lammps.sandia.gov/, Sandia National Laboratories
https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
@ -536,7 +536,7 @@ TEST(DihedralStyle, plain)
TEST(DihedralStyle, omp)
{
if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite",
@ -567,7 +567,7 @@ TEST(DihedralStyle, omp)
const int nlocal = lmp->atom->nlocal;
ASSERT_EQ(lmp->atom->natoms, nlocal);
// relax error a bit for USER-OMP package
// relax error a bit for OPENMP package
double epsilon = 5.0 * test_config.epsilon;
auto f = lmp->atom->f;
@ -631,7 +631,7 @@ TEST(DihedralStyle, omp)
int id = lmp->modify->find_compute("sum");
double energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for USER-OMP with dihedral style hybrid
// TODO: this is currently broken for OPENMP with dihedral style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
if (test_config.dihedral_style.substr(0, 6) != "hybrid")
EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
@ -698,7 +698,7 @@ TEST(DihedralStyle, omp)
id = lmp->modify->find_compute("sum");
energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for USER-OMP with dihedral style hybrid
// TODO: this is currently broken for OPENMP with dihedral style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
if (test_config.dihedral_style.substr(0, 6) != "hybrid")
EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);

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

@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://lammps.sandia.gov/, Sandia National Laboratories
https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
@ -696,7 +696,7 @@ TEST(FixTimestep, plain)
TEST(FixTimestep, omp)
{
if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();

10
unittest/force-styles/test_improper_style.cpp
View File

@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://lammps.sandia.gov/, Sandia National Laboratories
https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
@ -527,7 +527,7 @@ TEST(ImproperStyle, plain)
TEST(ImproperStyle, omp)
{
if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite",
@ -558,7 +558,7 @@ TEST(ImproperStyle, omp)
const int nlocal = lmp->atom->nlocal;
ASSERT_EQ(lmp->atom->natoms, nlocal);
// relax error a bit for USER-OMP package
// relax error a bit for OPENMP package
double epsilon = 5.0 * test_config.epsilon;
auto f = lmp->atom->f;
@ -622,7 +622,7 @@ TEST(ImproperStyle, omp)
int id = lmp->modify->find_compute("sum");
double energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for USER-OMP with improper style hybrid
// TODO: this is currently broken for OPENMP with improper style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
if (test_config.improper_style.substr(0, 6) != "hybrid")
EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon);
@ -689,7 +689,7 @@ TEST(ImproperStyle, omp)
id = lmp->modify->find_compute("sum");
energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for USER-OMP with improper style hybrid
// TODO: this is currently broken for OPENMP with improper style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
if (test_config.improper_style.substr(0, 6) != "hybrid")
EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon);

2
unittest/force-styles/test_main.cpp
View File

@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://lammps.sandia.gov/, Sandia National Laboratories
https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/force-styles/test_main.h
View File

@ -1,6 +1,6 @@
/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://www.lammps.org/ Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

13
unittest/force-styles/test_pair_style.cpp
View File

@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://lammps.sandia.gov/, Sandia National Laboratories
https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
@ -634,7 +634,7 @@ TEST(PairStyle, plain)
TEST(PairStyle, omp)
{
if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite",
@ -668,7 +668,7 @@ TEST(PairStyle, omp)
const int nlocal = lmp->atom->nlocal;
ASSERT_EQ(lmp->atom->natoms, nlocal);
// relax error a bit for USER-OMP package
// relax error a bit for OPENMP package
double epsilon = 5.0 * test_config.epsilon;
// relax test precision when using pppm and single precision FFTs
#if defined(FFT_SINGLE)
@ -846,6 +846,7 @@ TEST(PairStyle, omp)
TEST(PairStyle, gpu)
{
if (!LAMMPS::is_installed_pkg("GPU")) GTEST_SKIP();
if (!Info::has_gpu_device()) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args_neigh[] = {"PairStyle", "-log", "none", "-echo",
@ -968,7 +969,7 @@ TEST(PairStyle, gpu)
TEST(PairStyle, intel)
{
if (!LAMMPS::is_installed_pkg("USER-INTEL")) GTEST_SKIP();
if (!LAMMPS::is_installed_pkg("INTEL")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite",
@ -996,7 +997,7 @@ TEST(PairStyle, intel)
GTEST_SKIP();
}
// relax error a bit for USER-INTEL package
// relax error a bit for INTEL package
double epsilon = 7.5 * test_config.epsilon;
// relax test precision when using pppm and single precision FFTs
#if defined(FFT_SINGLE)
@ -1082,7 +1083,7 @@ TEST(PairStyle, intel)
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
// rebo family of pair styles will have a large error in per-atom energy for USER-INTEL
// rebo family of pair styles will have a large error in per-atom energy for INTEL
if (test_config.pair_style.find("rebo") != std::string::npos) epsilon *= 100000.0;
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);

8
unittest/force-styles/tests/angle-fourier_simple.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:24 2021
lammps_version: 2 Jul 2021
date_generated: Sun Jul 4 18:23:42 2021
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -17,7 +17,7 @@ angle_coeff: ! |
equilibrium: 4 3.141592653589793 1.5707963267948966 1.0471975511965976 2.0943951023931953
extract: ! ""
natoms: 29
init_energy: 2474.07480135906
init_energy: 2474.0748013590646
init_stress: ! |-
-7.0442354264952769e+00 2.2461003781604686e+02 -2.1756580238955158e+02 -3.3320762800031582e+02 -2.8001007053395438e+02 3.7586975072452852e+01
init_forces: ! |2
@ -50,7 +50,7 @@ init_forces: ! |2
27 1.3169752428031160e+01 -1.0811335053602835e+02 3.6826995619636030e+01
28 2.8796447607995553e+01 6.4642561032416026e+01 -1.5016412228095177e+00
29 -4.1966200036026713e+01 4.3470789503612323e+01 -3.5325354396826512e+01
run_energy: 2473.12574569709
run_energy: 2473.1257456970907
run_stress: ! |-
-4.9754396810415287e+00 2.2858091244313221e+02 -2.2360547276209070e+02 -3.3609442061303969e+02 -2.8303432598637687e+02 3.9880332185018744e+01
run_forces: ! |2

4
unittest/force-styles/tests/atomic-pair-meam_c.yaml → unittest/force-styles/tests/atomic-pair-meam.yaml
View File

@ -3,13 +3,13 @@ lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:03 2021
epsilon: 5e-13
prerequisites: ! |
pair meam/c
pair meam
pre_commands: ! |
variable newton_pair delete
if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
post_commands: ! ""
input_file: in.metal
pair_style: meam/c
pair_style: meam
pair_coeff: ! |
* * library.meam Al Si Mg Cu Fe AlSiMgCuFe.meam Mg Fe
extract: ! |

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

@ -1,7 +1,7 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:04 2021
epsilon: 1e-12
epsilon: 1e-14
prerequisites: ! |
pair polymorphic
pre_commands: ! |

86
unittest/force-styles/tests/data.brownian Normal file
View File

@ -0,0 +1,86 @@
LAMMPS data file via write_data, version 30 Nov 2020, timestep = 120000
32 atoms
1 atom types
-2.7144176165949063 2.7144176165949063 xlo xhi
-2.7144176165949063 2.7144176165949063 ylo yhi
-1.3572088082974532 1.3572088082974532 zlo zhi
Masses
1 1
Pair Coeffs # zero
1
Atoms # hybrid
1 1 0.8174385639059338 -1.5010271964354949 1.0637924298773633 0 0.6257069940596588 -0.111108944542851 -0.7721046302331049 1 1 -1 0 -1
2 1 -1.5885878110813303 2.2401728691740113 0.47068930278928994 0 -0.5102593570021903 0.8585717488647711 -0.049899305035241655 1 1 0 -1 -1
3 1 -1.1818944957014061 -2.6848623178033457 -1.1800939297629425 0 -0.004166477179696561 0.19766436575888424 0.9802609035236738 1 1 0 0 0
4 1 0.1720589621174558 1.3643946759490944 -1.1522506184595422 0 0.11721568749368932 0.2990753541702089 -0.9470028590945996 1 1 0 -1 0
5 1 -2.5038595242428823 -1.624930716630223 -1.1484315973168586 0 -0.3868419197154481 -0.6136739748888413 0.6883005024660352 1 1 0 0 0
6 1 -1.2345478646498314 -0.3224402671532977 0.5533955773621407 0 0.24969915142093102 -0.15640101573329426 -0.9556092590893315 1 1 0 0 -1
7 1 1.1946150666115714 0.4921384424233923 -0.516829526742452 0 0.0036359783326705107 -0.4590891155800383 -0.8883827798969893 1 1 0 0 -1
8 1 1.8342027600045443 1.516095010832566 0.043843911607852545 0 -0.8435468778359277 0.11782686457134713 -0.5239708912511688 1 1 0 -1 -1
9 1 -0.5406701027756321 2.23952568921304 0.5241488585364904 0 0.045872039042421424 0.13268297551853248 -0.9900964518882184 1 1 0 0 -1
10 1 -0.3972258497968314 0.7566024687022016 -0.2323435643206888 0 0.655171514572036 -0.43050189344470563 0.6208207520966965 1 1 0 0 -1
11 1 -0.7183933447005026 1.1587411649504586 0.20950093049531074 0 0.22933670283280452 -0.6843477395075139 -0.6921508854034168 1 1 0 0 -1
12 1 1.022524253197315 0.17877446802634833 0.29899480569943504 0 0.6711103355965887 -0.41621190608313047 -0.6134969981100816 1 1 0 0 -2
13 1 -1.4250800612966135 -2.4056565408365356 0.21801121763465003 0 -0.5029961497078136 0.46126362983367525 -0.7309108955076378 1 1 0 1 0
14 1 -1.7432369014700662 1.621196939810902 0.07955801420882219 0 -0.7988534279257005 0.3194109740977685 -0.5097154405325315 1 1 0 0 -1
15 1 -0.9908151496097626 -2.6488792381485773 -1.1948117198271224 0 0.5516163133238324 -0.6234158094772195 0.5541409309633126 1 1 0 1 0
16 1 2.6948716697156523 0.41280900513864877 0.1548529904178103 0 -0.8512724888069316 0.23988291811633639 0.4666811924605956 1 1 0 0 -1
17 1 -1.5494542712095147 -0.53420074244155 -0.6250925146711168 0 -0.07678144567993991 -0.03950496198488684 0.9962650087089635 1 1 0 0 0
18 1 -2.3151948315996678 -2.6221617748715036 -0.1899804833264763 0 -0.7569384929404162 -0.33315612552157964 -0.562184234866597 1 1 0 0 0
19 1 2.1590179665621467 1.6095466091914918 -1.2253859221608403 0 0.20879037375649698 -0.06905534931949565 0.9755193173674137 1 1 0 -1 0
20 1 2.202409043221526 0.14395355359028536 1.335860415061412 0 -0.14984238844204667 -0.9847320173066201 0.08860086183112265 1 1 0 -1 -1
21 1 -1.4500395490531754 -1.5281375693866057 0.00020797713894412338 0 -0.9915462127271186 0.08451237717795997 0.09845692525281326 1 1 0 0 0
22 1 -1.0657362106538344 0.6350242518491277 -0.7513800843604899 0 -0.6569043427466144 -0.07223746743273625 0.7505054515321944 1 1 0 -1 0
23 1 -0.5619632776222234 1.8699713384517294 -0.9467270322768698 0 0.7911745431454184 0.5177930983571434 -0.3254737310019788 1 1 0 0 0
24 1 -2.1040517028343215 -2.247249268720423 0.11322260281322279 0 -0.04193441020358475 0.2313330374822751 -0.9719704373128341 1 1 1 0 -1
25 1 -0.868354233492487 -0.14640654973697223 -0.9035771863161228 0 -0.15652971300701132 0.0848859275832726 -0.9840187133608133 1 1 0 0 0
26 1 -0.4652717213714348 0.12334049868763304 -0.3826888902964762 0 0.6487662426744875 0.7578954080882759 0.06853402632804934 1 1 -1 0 -1
27 1 -1.0478542019398558 2.3814414358320106 1.2039965288246885 0 0.10846325104076994 -0.6457073741173193 -0.7558423844851409 1 1 0 0 -1
28 1 2.500698605198214 -0.728008572758278 0.48410831318342695 0 -0.3622892345018212 0.911584495321123 0.19431988692415955 1 1 0 0 -1
29 1 -1.416084269787537 -1.7066588654378656 0.8328319180724224 0 -0.08971242415920104 -0.44687722085944426 0.8900856309526737 1 1 0 1 -1
30 1 -0.6370519124977301 0.47113373856505564 -0.08549434306971403 0 -0.6030496979424049 -0.7976847581640081 -0.0054852898193420265 1 1 0 0 0
31 1 0.8225325721319097 -0.441545584269452 0.3381678086542899 0 -0.6909877678544062 -0.7162885851668209 0.09729628685258002 1 1 0 0 0
32 1 2.1861742760925518 1.5740929150306235 -0.01693950575830974 0 0.890366016527044 0.3247001065794207 0.3190896385047258 1 1 0 0 0
Velocities
1 -524.6769664299819 215.42199277006424 -112.27005568908588 -462.03530876082846 -551.9512642384534 -196.46403300264745
2 391.3416799472542 48.7957761872576 -623.1311508507263 489.33832403519347 -260.3072072833973 -529.7105564646685
3 109.86388293585976 665.5499875054874 -583.4371492475789 -678.3137468561738 622.6210695594215 37.427168579931944
4 398.4814329387423 -117.47798197974335 -376.25882363220865 44.966011242133156 -720.7197483734453 654.1933839835833
5 584.5314601424474 159.82839534760055 -199.69054648577074 298.5492685852273 657.8565691587017 -616.4449676099423
6 609.4975570025578 738.2439586459146 284.06966373218285 143.74329023895925 256.75048911205783 -57.96098774586574
7 -27.968041606728725 752.3634409363073 223.6145040530379 -496.9033910070852 198.22198514310026 -81.32767873220877
8 -451.1189781565461 -759.642533657806 547.0603381420482 316.5054412546416 669.7302717449263 -447.9786170711034
9 -54.531235862640735 -115.1466962517251 -610.7279757582849 -731.9703465871636 -735.0301879611621 -584.8114323501295
10 748.6292469789635 701.8693636792311 -498.1997398935133 208.99011146198362 -538.4269075676226 130.16593091403558
11 -174.9453247974202 153.40962619436522 390.8158086666639 -381.20607659097726 548.6301954978544 225.4382939850729
12 -393.58450479962613 562.7494007708912 -512.2495061493412 425.83486537187855 260.1521699032197 -605.409242525273
13 294.0485676041469 -416.4803586200817 -678.9550420350499 284.48925268723156 -67.2753269810592 559.4386740115784
14 -764.1287373972617 733.8169442814999 720.6030317274988 357.0913464046234 521.8205481343224 173.7714175822938
15 -91.18940426263303 224.9036504882129 284.4326488075122 -207.62866349692237 501.5282881027212 445.99895870682315
16 179.07740801693492 -535.4403834538152 -318.55850921823156 266.7175735768374 444.97898080245074 -381.12832705309194
17 -428.2045641732463 -491.50884735767914 -270.6175162521197 727.5062118970601 128.20058511314278 270.88345291377027
18 395.0795674693432 306.1681692632796 -13.216405710204159 671.3857274637012 102.79070644890297 322.4136674209789
19 -203.6409986589429 -54.701509197392014 581.0635722032287 -186.75568274826543 476.4083542709755 -601.0363388843747
20 -115.92502268264624 -762.0000436955148 -223.1167962036293 489.85643882981896 -247.41158767130918 -365.8330907652003
21 658.7418242889948 586.715926671846 -624.8573383343708 -10.66175165422313 359.69577124554525 -340.2786090411881
22 56.13036471905219 261.41167548131494 373.8653013382346 673.5607754029996 -245.8613985477709 353.0482780954667
23 -252.99394908800596 -466.09490577221976 -670.846651689147 -616.9981712696467 -541.8114132827196 -369.70154580103025
24 -627.059810991902 278.53716543954556 457.18418082455213 -101.65170342061822 225.64771910612274 649.9004460194175
25 -542.388717452386 -105.31239543953356 69.1170307021082 -204.78231016519337 -522.3497436231834 -357.49930063072486
26 -213.4605252121538 -534.3449644895232 244.1099101456221 275.4530388773477 212.2684271906576 -165.97485643999994
27 595.2153731851414 626.5401264322599 -736.723964414168 -188.93350086112284 -459.44316502268424 -484.4606024327521
28 -400.55444615195614 606.638183855102 121.6628831751137 359.49918126198475 668.2849798601502 -135.04633035091715
29 -347.6624143232117 -365.7917228400548 -541.6372617049859 160.0398519292602 -624.5129134218859 -448.13097661684066
30 -104.98117502101249 500.1388613847156 731.4317325082025 -481.0858846642298 -574.8809141763269 122.21267028742885
31 754.8558584263326 -34.937336585228245 -726.0948084688208 -103.81133072710576 431.8053281041717 -479.89267857331
32 140.02839515740888 643.0847109951975 -535.5893264521633 -373.10470401809016 -661.5529040774077 37.5722333352976

2
unittest/force-styles/tests/dihedral-table_cut_linear.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 10 Mar 2021
date_generated: Tue Mar 23 08:05:02 202
epsilon: 1e-14
epsilon: 2e-14
prerequisites: ! |
atom full
dihedral table/cut

2
unittest/force-styles/tests/dihedral-table_cut_spline.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 10 Mar 2021
date_generated: Tue Mar 23 08:06:45 202
epsilon: 1e-14
epsilon: 2e-14
prerequisites: ! |
atom full
dihedral table/cut

80
unittest/force-styles/tests/fix-timestep-brownian.yaml Normal file
View File

@ -0,0 +1,80 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Dec 08 12:28:40 2020
epsilon: 1e-12
prerequisites: ! |
atom hybrid dipole sphere
fix brownian/sphere
pre_commands: ! ""
post_commands: ! |
fix test solute brownian/sphere 1.0 1.0 1.0 1.0 1049270 dipole
fix_modify test virial yes
input_file: in.brownian
natoms: 32
run_pos: ! |2
1 0.8198132185477983 -1.5120221815010249 1.069236010215717
2 -1.583657719347759 2.2448791290372445 0.48185576252150486
3 -1.1880610036164596 -2.678219122115848 -1.1824396130063375
4 0.1908794667962731 1.3593710068293134 -1.1524405138570022
5 -2.502067366922716 -1.6291621715156412 -1.155308629818198
6 -1.214213515524568 -0.33667539680264325 0.5468489960944642
7 1.2020658999364164 0.5045561046001554 -0.5265404283266816
8 1.8138899397447894 1.5212405777462397 0.04943268689972926
9 -0.547736141448719 2.2385521615789026 0.5146647473679599
10 -0.38821952892982114 0.7570899758491753 -0.23554333362488367
11 -0.7101567507222957 1.1587573566149103 0.19674801175715137
12 1.0217947252204158 0.1732739652383159 0.3064332055619567
13 -1.43254480550968 -2.4145346257525504 0.22508495277327453
14 -1.7469141674373843 1.605802890508775 0.07604534549063337
15 -0.9840165887382163 -2.631709004347024 -1.1933270065258215
16 2.6947076505094056 0.4027838910781582 0.16197472527708037
17 -1.553343026077184 -0.5326249015108566 -0.6372569894483383
18 -2.32697929027452 -2.6229660088889384 -0.1908463010722981
19 2.161025566743724 1.613342829181601 -1.2185964188334404
20 2.200299550516107 0.13388691832171218 1.3492239308384593
21 -1.444652156145116 -1.5251851082502694 -0.01486082239207267
22 -1.069098522661769 0.6345737477571621 -0.7476592232484849
23 -0.5530156382651018 1.8581482829486815 -0.9359906503001887
24 -2.1057002294256346 -2.2411635326026076 0.1027461222133986
25 -0.846470575235486 -0.16100145290710122 -0.8945542130124591
26 -0.4600833044897612 0.1168099650353831 -0.3780372490219117
27 -1.0507601010756238 2.380597031527799 1.2042435415073673
28 2.4951223446270854 -0.7272384746662179 0.49148118274363145
29 -1.4227701815513125 -1.7103131555856865 0.8522428843219197
30 -0.6362527497446904 0.4809930863631752 -0.09023977411046079
31 0.8307577317570568 -0.43366523738108803 0.3435388363003548
32 2.193071783870056 1.5720818983016567 -0.002617308630618007
run_vel: ! |2
1 -199.33264006196603 -425.90458140644324 687.4446082626521
2 -437.96841023792416 91.79431782876951 428.57844526457393
3 256.4136360073004 753.6546188320922 -477.2093961250793
4 566.9823183079484 -598.4626629699561 -572.6010613373849
5 193.3673483203161 517.2757090545375 86.71381952181962
6 330.2395000638781 -14.096120493379578 -736.8264608358458
7 772.6058378438489 335.4342218605717 -492.47120565202727
8 -379.69346948872095 328.07026948905315 212.8907928502149
9 -32.22616772317161 520.1349898628745 -354.5179475075607
10 1.0828608441585152 -152.03654350035677 -287.63229160711455
11 -8.398427517515586 462.54972999070884 -696.8949630195855
12 -35.97938353895289 590.1362599649709 750.3193298672243
13 -738.0063700936831 2.1036698005985586 521.0581963709241
14 734.7145728536893 -576.3310076952716 -212.8973489276375
15 462.14962458969075 517.8011186395346 582.1970348843957
16 579.8864331189503 -723.7080269305067 -397.93358494791835
17 -74.75036331228799 -271.6937286797369 318.88308122021147
18 -390.80278885093725 -625.5459111419849 -678.090840223804
19 -598.6933260882906 41.7579655827356 750.013779723682
20 158.9763823000137 310.0053213378944 226.83667759758563
21 -578.1763126419472 755.241466585726 -387.1851268613029
22 -686.649568451259 496.2326396493665 -392.30182210275524
23 139.72339904857833 686.4901911325059 460.94182891802774
24 625.6387119562066 -178.79780516572728 194.63377933230842
25 761.5753760889415 -550.6374632586046 -355.3666363468769
26 -167.9925585211552 -748.0176849962858 537.6949353742531
27 -687.973065038564 -637.3675344653028 -231.07938308121751
28 -480.2313784604401 372.9809695991278 24.972745276651647
29 67.21410614540838 54.58636231646205 639.3712010004265
30 -469.9090654062959 715.7242943947524 -386.21519675922724
31 -380.59017466972404 487.7214660680053 177.24466119039292
32 138.31144158562722 31.005629253137737 621.8772779588675
...

16
unittest/force-styles/tests/in.brownian Normal file
View File

@ -0,0 +1,16 @@
variable newton_pair index on
variable newton_bond index on
variable units index lj
variable input_dir index .
variable data_file index ${input_dir}/data.brownian
variable pair_style index 'zero 8.0'
atom_style hybrid dipole sphere
atom_modify map array
neigh_modify delay 2 every 2 check no
units ${units}
timestep 0.00001
newton ${newton_pair} ${newton_bond}
pair_style ${pair_style}
read_data ${data_file}

2
unittest/force-styles/tests/kspace-msm.yaml
View File

@ -11,7 +11,7 @@ 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
kspace_modify pressure/scalar no # required for OPENMP with msm
input_file: in.fourmol
pair_style: coul/msm 12.0
pair_coeff: ! |

2
unittest/force-styles/tests/kspace-msm_cg.yaml
View File

@ -15,7 +15,7 @@ post_commands: ! |
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
kspace_modify pressure/scalar no # required for OPENMP with msm
input_file: in.fourmol
pair_style: coul/msm 12.0
pair_coeff: ! |

2
unittest/force-styles/tests/kspace-msm_nopbc.yaml
View File

@ -12,7 +12,7 @@ post_commands: ! |
pair_modify compute no
kspace_style msm 1.0e-4
kspace_modify cutoff/adjust yes
kspace_modify pressure/scalar no # required for USER-OMP with msm
kspace_modify pressure/scalar no # required for OPENMP with msm
input_file: in.fourmol
pair_style: coul/msm 10.0
pair_coeff: ! |

1175
unittest/force-styles/tests/manybody-pair-bop.yaml
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1175
unittest/force-styles/tests/manybody-pair-bop_save.yaml
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File diff suppressed because it is too large Load Diff

4
unittest/force-styles/tests/manybody-pair-meam_c.yaml → unittest/force-styles/tests/manybody-pair-meam.yaml
View File

@ -3,13 +3,13 @@ lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:15 2021
epsilon: 7.5e-12
prerequisites: ! |
pair meam/c
pair meam
pre_commands: ! |
variable newton_pair delete
if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
post_commands: ! ""
input_file: in.manybody
pair_style: meam/c
pair_style: meam
pair_coeff: ! |
* * library.meam Si C SiC.meam C C C C Si Si Si Si
extract: ! |

156
unittest/force-styles/tests/manybody-pair-mliap_so3.yaml Normal file
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@ -0,0 +1,156 @@
---
lammps_version: 27 May 2021
date_generated: Sun Jun 13 17:44:07 2021
epsilon: 5e-13
skip_tests:
prerequisites: ! |
pair mliap
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: mliap model nn Si.nn.mliap.model descriptor so3 Si.nn.mliap.descriptor
pair_coeff: ! |
* * Si Si Si Si Si Si Si Si
extract: ! ""
natoms: 64
init_vdwl: -242.08541438097282
init_coul: 0
init_stress: ! |2-
3.5856243389095512e+00 4.3178319509851431e+00 5.1450742391421338e+00 -2.3382445177587403e+00 6.3444541794487845e+00 9.1752299438021412e-01
init_forces: ! |2
1 -3.1962501950595823e-01 5.6761412892541685e-01 3.5767479262345103e-01
2 -3.4055902237163499e-01 -3.3463048947437657e-01 -2.0463281550586621e-01
3 1.0965493482185078e-01 1.1852119996899939e-02 -6.8690216469585785e-02
4 -4.2917681710400246e-01 5.8785334295730940e-01 2.6944024734509658e-01
5 -2.8480011500666280e-01 -2.4246371636263281e-02 2.6371880866650411e-02
6 1.4478663596031660e-01 5.0373076788511817e-01 2.4754536884184455e-01
7 -1.6648111143006419e-01 -2.1580818190690107e-01 4.5962059999665661e-01
8 5.1793872208577641e-03 9.8258205721181310e-02 -2.1237239804032296e-01
9 -2.2695156450444193e-01 -3.0886720222241792e-01 -3.3982471524904129e-01
10 -5.4899280049504409e-02 -2.6361580602848766e-01 -4.6186547428794356e-01
11 7.0822516902798582e-01 -6.5855726964151540e-01 6.8445843697172026e-01
12 -9.3227603274412574e-01 -9.3228190927668686e-01 -7.6938876929731748e-01
13 -3.0470726616180671e-01 8.0435103580644729e-01 -2.4756252000756823e-01
14 -2.3479043824466983e-01 7.3220393122987470e-01 -1.4939914893452921e-01
15 -7.1082131811158800e-01 8.5118662256190825e-01 -9.4363341636616416e-01
16 3.0519311772485996e-01 2.8483674897946326e-01 1.2395992551492252e+00
17 6.5956915047965214e-01 4.8254693346624744e-01 -5.2567354105831976e-01
18 -7.9689468944905612e-02 6.8196067151325090e-02 5.9874054660106668e-01
19 -2.3763697545215456e-01 -4.2724396450632990e-01 -1.8684043081463819e-01
20 -9.7721019192374103e-01 1.9998108603209278e-01 8.6010353204828152e-02
21 2.2013361219973313e-01 -1.2294990669541571e-01 -2.6697320196243068e-01
22 -1.2285340017853370e+00 1.1690349275168264e+00 -1.4237226265347376e+00
23 3.8898630617701757e-01 4.6455023282884689e-01 3.3423521635638376e-01
24 3.8226040090622126e-01 2.9557989393434092e-01 5.5205109933714203e-01
25 9.3521601977790650e-02 -1.6073416835582686e-02 1.3983336197196455e-01
26 7.0434112329697054e-02 -2.1616954791777516e-02 1.1838121146432676e-01
27 4.3053526631612626e-01 -1.8120315965038483e-01 3.2118273346822135e-01
28 -8.5222587593901430e-02 2.5053534569095887e-01 8.4998194456908627e-01
29 -5.2824806036659966e-01 3.7688334350435798e-01 -2.9342945950696531e-01
30 -2.0630152439038446e-01 1.1742029257880499e-01 -1.5472597043542272e-01
31 -1.5461602575510483e-01 1.7652146539226263e-01 -3.9084496119253777e-02
32 -4.5837827660003577e-01 2.0385249301614106e-01 -1.2398969536978524e-01
33 7.9471459720084048e-01 -6.9190694940632047e-01 8.3162926736539400e-01
34 1.4890352006720189e-01 1.2051093068835445e-02 -1.4903892467477795e-02
35 2.2834220821773751e-01 -1.2404653069908662e-01 4.7043869369199348e-01
36 -6.0161946119659152e-02 -3.5011696674253306e-01 6.9827025926206300e-03
37 -3.5755783353896464e-01 3.4293192644746495e-01 -3.3035510255109329e-01
38 -1.5264515528290096e-01 -1.8578933375676593e-02 7.6231207427680664e-02
39 5.0950710874938010e-01 -4.8343099863687994e-01 -5.9731921195378934e-01
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63 4.0392077364288381e-01 -6.5683525718558333e-01 -3.5450072515244213e-01
64 8.3136790206790612e-01 8.4030959270424599e-01 9.6744125066169429e-01
run_vdwl: -242.07509367477505
run_coul: 0
run_stress: ! |2-
3.6067334447532695e+00 4.3471333638967478e+00 5.1979080340147519e+00 -2.2917015647694656e+00 6.3545457412614894e+00 1.0105656026958723e+00
run_forces: ! |2
1 -3.2099025878012155e-01 5.6621647667818076e-01 3.5950167010603051e-01
2 -3.4509776918969848e-01 -3.3867254821455528e-01 -2.0920538372184505e-01
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32 -4.5523972305123062e-01 2.0385758964290804e-01 -1.2369373913464421e-01
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35 2.2885578071414028e-01 -1.2375478283251561e-01 4.7035167000612227e-01
36 -6.6712338981015251e-02 -3.4784959749591643e-01 -8.2434566151845740e-04
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38 -1.5190134438030195e-01 -1.7408563012483787e-02 7.7163920440187175e-02
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61 -2.0591458098965063e-01 2.1482058504135643e-01 -1.7680341681360623e-01
62 -4.8938738154162575e-01 5.5387119501671334e-01 -4.8275712266641585e-01
63 4.0721801666660368e-01 -6.6333065414791259e-01 -3.6112779273985718e-01
64 8.4666802609774161e-01 8.5876008835428574e-01 9.8070536947452069e-01
...

1
unittest/force-styles/tests/manybody-pair-pace_product.yaml
View File

@ -2,7 +2,6 @@
lammps_version: 10 Mar 2021
date_generated: Wed Apr 7 19:29:52 2021
epsilon: 5e-13
skip_tests:
prerequisites: ! |
pair pace
pre_commands: ! |

1
unittest/force-styles/tests/manybody-pair-pace_recursive.yaml
View File

@ -2,7 +2,6 @@
lammps_version: 10 Mar 2021
date_generated: Wed Apr 7 19:30:07 2021
epsilon: 5e-13
skip_tests:
prerequisites: ! |
pair pace
pre_commands: ! |

2
unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:17 2021
epsilon: 4e-12
epsilon: 1e-14
prerequisites: ! |
pair polymorphic
pre_commands: ! |

2
unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:17 2021
epsilon: 1e-11
epsilon: 1e-14
prerequisites: ! |
pair polymorphic
pre_commands: ! |

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

@ -0,0 +1,155 @@
---
lammps_version: 27 May 2021
date_generated: Sun Jun 20 22:01:27 2021
epsilon: 1e-13
prerequisites: ! |
pair rann
pre_commands: ! |
variable newton_pair delete
if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
post_commands: ! ""
input_file: in.manybody
pair_style: rann
pair_coeff: ! |
* * MgAl.rann Mg Mg Mg Mg Al Al Al Al
extract: ! ""
natoms: 64
init_vdwl: -57815.47656880905
init_coul: 0
init_stress: ! |-
-7.0881835559558635e+02 -7.5315237753816689e+02 -7.1147226644808211e+02 -1.3837445587045201e+01 7.9866517038827411e+01 8.9378772876550237e+00
init_forces: ! |2
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58 7.4458183702635932e+00 6.4006896652883754e+00 1.4846001514185641e+00
59 4.2468314745600493e+00 4.8837352398485461e+00 7.4715386002889366e+00
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64 1.0874279615965592e+00 -4.9170286874942537e-01 4.7537030998447420e+00
run_vdwl: -57815.66014297714
run_coul: 0
run_stress: ! |-
-7.0869116726109485e+02 -7.5373913997143541e+02 -7.1068988893447613e+02 -1.4139831336883510e+01 8.0395589365061340e+01 9.6811648076162733e+00
run_forces: ! |2
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2 -2.0451664662046598e+00 6.2410758901940158e+00 7.1708616182228080e-01
3 -2.6187876162470634e+00 2.0077612728059795e+00 5.7578341707040437e+00
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23 -7.1176550021474245e+00 -6.8259244729850845e+00 4.6661230158049332e+00
24 -3.2752886889856341e+00 2.2241610428697935e+00 2.4262496545447712e+00
25 1.8871470660130780e+00 1.8475853677293788e+00 -4.1872857053050447e+00
26 -1.8371035001993494e+00 2.8008176367321327e+00 -5.3718517970787705e+00
27 2.4585135211135429e+00 -2.5491767243432082e+00 2.6080090532256439e+00
28 2.5620676036777296e-01 -2.7508658786328000e+00 4.1246184056872170e+00
29 -2.2352166633178294e+00 -2.9471742393352494e+00 2.7272822733783251e+00
30 -4.0830099358527532e+00 -2.7705162910139078e+00 -1.7452304485410103e-01
31 -1.7940513190554737e+00 -6.4512285885104674e+00 -4.3248612386826073e+00
32 -2.6248814306775730e+00 -1.0732579370751187e+00 1.1537637964247436e+00
33 -1.5809011491952372e+00 5.5959444950593369e+00 6.2699189434247939e+00
34 -7.5073731668034593e-01 4.7838700543326812e-01 5.9409217645478227e+00
35 3.6806082435379689e-01 -2.1392355084177073e+00 4.1125949203118877e+00
36 5.2555014413002086e+00 8.0623324577763125e+00 7.8450567180226111e-02
37 -3.8954285136872948e+00 1.8006508476654814e-01 -4.9553651920537547e+00
38 4.6739479317331889e-01 -3.2075191048405005e-01 -3.1263315842689776e+00
39 -2.5990193531942873e+00 -1.0503480074327525e+01 -9.9206908725289082e+00
40 2.2776909511688475e+00 -7.2272013974908491e+00 -1.0949973748806390e+00
41 5.2634967617826174e+00 5.9975342318388591e+00 1.9592850236319266e+00
42 4.1298475608017693e-01 -4.5012073626136351e-01 2.0388341524487363e+00
43 6.4851307417292938e+00 -2.4270555491114538e+00 -1.5510957010147048e+00
44 6.7050334739732609e+00 4.2351877958776400e+00 1.3662019064395065e-01
45 -1.4520326429862733e+00 8.8985932891199415e-01 -4.5847673817866754e+00
46 -6.5176703110169285e+00 -5.7896832826571902e+00 2.0164529662772797e+00
47 -1.5772238196381039e+00 -1.0643604580676200e+00 4.5919250471265505e+00
48 1.6434086748500107e+00 -2.9201829252289837e+00 3.0148396125202415e+00
49 7.6061197407749468e+00 4.0809827752794736e-01 -1.3682856885803798e+00
50 5.1496500604289324e+00 -1.2124243302524695e+00 5.8454004468517820e+00
51 3.0403813603950081e+00 5.4788649523580206e+00 2.3965201753036598e+00
52 2.0127111486379641e+00 3.6941609641936224e+00 7.4656457772777411e+00
53 -3.2280776448407265e+00 6.9251793179098997e-01 3.2838057514847323e+00
54 -1.9584928177337622e+00 -1.6108117691383494e-01 -3.8187403528965875e+00
55 2.3503121593887024e+00 -5.0521581687904717e+00 -2.3923854352489915e-01
56 -2.2250720983494894e+00 -3.1008291966318917e+00 -2.7229268457805018e+00
57 9.0396180854274135e+00 2.7127251166882260e-01 1.4264209876569987e+00
58 7.4836299850264547e+00 6.4714924907455389e+00 1.5005002620448258e+00
59 4.3262621327394761e+00 4.8954005782156989e+00 7.5198596786697163e+00
60 6.8608190839233263e+00 -5.9039360019985487e+00 -4.0344985080705280e+00
61 -3.6750318002056401e+00 -3.0620675120902491e-01 -2.0530575941000628e-01
62 -2.0745679381819597e+00 -6.4184372240446996e-01 3.9382267737875467e+00
63 -2.6791813177560067e+00 -1.6545271282630980e+00 -3.2611184683579104e+00
64 1.0460304173767785e+00 -3.2548292023914627e-01 4.8065400993499985e+00
...

3
unittest/force-styles/tests/manybody-pair-snap.yaml
View File

@ -14,7 +14,8 @@ pair_style: hybrid/overlay zbl 4.0 4.8 snap
pair_coeff: ! |
1*8 1*8 zbl 73 73
* * snap Ta06A.snapcoeff Ta06A.snapparam Ta Ta Ta Ta Ta Ta Ta Ta
extract: ! ""
extract: ! |
scale 2
natoms: 64
init_vdwl: -473.569864629026
init_coul: 0

3
unittest/force-styles/tests/manybody-pair-snap_chem.yaml
View File

@ -16,7 +16,8 @@ pair_coeff: ! |
1*4 5*8 zbl 49 15
5*8 5*8 zbl 15 15
* * snap InP_JCPA2020.snapcoeff InP_JCPA2020.snapparam In In In In P P P P
extract: ! ""
extract: ! |
scale 2
natoms: 64
init_vdwl: -185.3871232982
init_coul: 0

2
unittest/force-styles/tests/manybody-pair-tersoff.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:20 2021
epsilon: 1e-11
epsilon: 2e-11
prerequisites: ! |
pair tersoff
pre_commands: ! |

2
unittest/force-styles/tests/mol-pair-born_coul_msm.yaml
View File

@ -12,7 +12,7 @@ post_commands: ! |
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
kspace_modify pressure/scalar no # required for OPENMP with msm
input_file: in.fourmol
pair_style: born/coul/msm 12.0
pair_coeff: ! |

2
unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml
View File

@ -12,7 +12,7 @@ post_commands: ! |
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
kspace_modify pressure/scalar no # required for OPENMP with msm
input_file: in.fourmol
pair_style: born/coul/msm 12.0
pair_coeff: ! |

2
unittest/force-styles/tests/mol-pair-buck.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:40 2021
epsilon: 6e-14
epsilon: 1.5e-13
prerequisites: ! |
atom full
pair buck

2
unittest/force-styles/tests/mol-pair-buck_coul_cut.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:40 2021
epsilon: 5e-14
epsilon: 2e-13
prerequisites: ! |
atom full
pair buck/coul/cut

2
unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml
View File

@ -13,7 +13,7 @@ post_commands: ! |
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
kspace_modify pressure/scalar no # required for OPENMP with msm
input_file: in.fourmol
pair_style: buck/coul/msm 8.0
pair_coeff: ! |

2
unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml
View File

@ -14,7 +14,7 @@ post_commands: ! |
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
kspace_modify pressure/scalar no # required for OPENMP with msm
input_file: in.fourmol
pair_style: buck/coul/msm 8.0
pair_coeff: ! |

2
unittest/force-styles/tests/mol-pair-coul_msm.yaml
View File

@ -13,7 +13,7 @@ post_commands: ! |
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
kspace_modify pressure/scalar no # required for OPENMP with msm
input_file: in.fourmol
pair_style: coul/msm 12.0
pair_coeff: ! |

2
unittest/force-styles/tests/mol-pair-coul_msm_table.yaml
View File

@ -14,7 +14,7 @@ post_commands: ! |
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
kspace_modify pressure/scalar no # required for OPENMP with msm
input_file: in.fourmol
pair_style: coul/msm 12.0
pair_coeff: ! |

2
unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml
View File

@ -13,7 +13,7 @@ post_commands: ! |
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
kspace_modify pressure/scalar no # required for OPENMP with msm
input_file: in.fourmol
pair_style: lj/charmm/coul/msm 10.0 12.0
pair_coeff: ! |

2
unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm_table.yaml
View File

@ -14,7 +14,7 @@ post_commands: ! |
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
kspace_modify pressure/scalar no # required for OPENMP with msm
input_file: in.fourmol
pair_style: lj/charmm/coul/msm 10.0 12.0
pair_coeff: ! |

2
unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml
View File

@ -14,7 +14,7 @@ post_commands: ! |
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
kspace_modify pressure/scalar no # required for OPENMP with msm
input_file: in.fourmol
pair_style: lj/cut/coul/msm 12.0
pair_coeff: ! |

2
unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_table.yaml
View File

@ -14,7 +14,7 @@ post_commands: ! |
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
kspace_modify pressure/scalar no # required for OPENMP with msm
input_file: in.fourmol
pair_style: lj/cut/coul/msm 12.0
pair_coeff: ! |

2
unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml
View File

@ -13,7 +13,7 @@ post_commands: ! |
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
kspace_modify pressure/scalar no # required for OPENMP with msm
input_file: in.fourmol
pair_style: lj/sdk/coul/msm 12.0
pair_coeff: ! |

2
unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml
View File

@ -14,7 +14,7 @@ post_commands: ! |
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
kspace_modify pressure/scalar no # required for OPENMP with msm
input_file: in.fourmol
pair_style: lj/sdk/coul/msm 12.0
pair_coeff: ! |

2
unittest/force-styles/yaml_reader.h
View File

@ -1,6 +1,6 @@
/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://www.lammps.org/ Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/force-styles/yaml_writer.cpp
View File

@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://lammps.sandia.gov/, Sandia National Laboratories
https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract

2
unittest/force-styles/yaml_writer.h
View File

@ -1,6 +1,6 @@
/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://www.lammps.org/ Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract