ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

rename USER-OMP to OPENMP

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-06-29 17:48:22 -04:00
parent c085e55695
commit 1dc25b0e10
586 changed files with 257 additions and 276 deletions
Download Patch File Download Diff File Expand all files Collapse all files

8
unittest/force-styles/test_angle_style.cpp
View File

@ -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);

8
unittest/force-styles/test_bond_style.cpp
View File

@ -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);

8
unittest/force-styles/test_dihedral_style.cpp
View File

@ -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);

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

@ -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();

8
unittest/force-styles/test_improper_style.cpp
View File

@ -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);

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

@ -598,7 +598,7 @@ 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",
@ -632,7 +632,7 @@ 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)

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: ! |

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_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: ! |