diff --git a/fix-broken-fft-check.patch b/fix-broken-fft-check.patch new file mode 100644 index 0000000..d9ffb42 --- /dev/null +++ b/fix-broken-fft-check.patch @@ -0,0 +1,260 @@ +From 12b1c3a77060a0d402984ce88b230744fa31c79d Mon Sep 17 00:00:00 2001 +From: =?UTF-8?q?Jean-No=C3=ABl=20Grad?= +Date: Thu, 1 Sep 2022 13:37:40 +0200 +Subject: [PATCH] core: Fix broken FFT check + +Properly check the magnitude of complex residuals. Add a parameter +to disable the check for debugging purposes. +--- + src/core/electrostatics/p3m.cpp | 8 +++++--- + src/core/electrostatics/p3m.hpp | 3 ++- + src/core/p3m/fft.cpp | 2 +- + .../unit_tests/EspressoSystemStandAlone_test.cpp | 2 +- + src/python/espressomd/electrostatics.py | 7 +++++++ + src/script_interface/electrostatics/CoulombP3M.hpp | 6 ++++-- + .../electrostatics/CoulombP3MGPU.hpp | 6 ++++-- + testsuite/python/coulomb_interface.py | 6 ++++-- + testsuite/python/icc_interface.py | 14 ++++++++++---- + testsuite/python/save_checkpoint.py | 1 + + testsuite/python/test_checkpoint.py | 2 ++ + 11 files changed, 41 insertions(+), 16 deletions(-) + +diff --git a/src/core/electrostatics/p3m.cpp b/src/core/electrostatics/p3m.cpp +index d0d059157f1..b06300fed9e 100644 +--- a/src/core/electrostatics/p3m.cpp ++++ b/src/core/electrostatics/p3m.cpp +@@ -270,9 +270,11 @@ void CoulombP3M::init() { + } + + CoulombP3M::CoulombP3M(P3MParameters &¶meters, double prefactor, +- int tune_timings, bool tune_verbose) ++ int tune_timings, bool tune_verbose, ++ bool check_complex_residuals) + : p3m{std::move(parameters)}, tune_timings{tune_timings}, +- tune_verbose{tune_verbose} { ++ tune_verbose{tune_verbose}, check_complex_residuals{ ++ check_complex_residuals} { + + m_is_tuned = !p3m.params.tuning; + p3m.params.tuning = false; +@@ -490,7 +492,7 @@ double CoulombP3M::long_range_kernel(bool force_flag, bool energy_flag, + } + + /* Back FFT force component mesh */ +- auto const check_complex = !p3m.params.tuning; ++ auto const check_complex = !p3m.params.tuning and check_complex_residuals; + for (int d = 0; d < 3; d++) { + fft_perform_back(p3m.E_mesh[d].data(), check_complex, p3m.fft, comm_cart); + } +diff --git a/src/core/electrostatics/p3m.hpp b/src/core/electrostatics/p3m.hpp +index 4f682bf7fa8..a8d02b055b4 100644 +--- a/src/core/electrostatics/p3m.hpp ++++ b/src/core/electrostatics/p3m.hpp +@@ -89,13 +89,14 @@ struct CoulombP3M : public Coulomb::Actor { + + int tune_timings; + bool tune_verbose; ++ bool check_complex_residuals; + + private: + bool m_is_tuned; + + public: + CoulombP3M(P3MParameters &¶meters, double prefactor, int tune_timings, +- bool tune_verbose); ++ bool tune_verbose, bool check_complex_residuals); + + bool is_tuned() const { return m_is_tuned; } + +diff --git a/src/core/p3m/fft.cpp b/src/core/p3m/fft.cpp +index 55ff03c66d3..2c1d193155c 100644 +--- a/src/core/p3m/fft.cpp ++++ b/src/core/p3m/fft.cpp +@@ -738,7 +738,7 @@ void fft_perform_back(double *data, bool check_complex, fft_data_struct &fft, + for (int i = 0; i < fft.plan[1].new_size; i++) { + fft.data_buf[i] = data[2 * i]; /* real value */ + // Vincent: +- if (check_complex && (data[2 * i + 1] > 1e-5)) { ++ if (check_complex and std::abs(data[2 * i + 1]) > 1e-5) { + printf("Complex value is not zero (i=%d,data=%g)!!!\n", i, + data[2 * i + 1]); + if (i > 100) +diff --git a/src/core/unit_tests/EspressoSystemStandAlone_test.cpp b/src/core/unit_tests/EspressoSystemStandAlone_test.cpp +index 94cbc51a24d..ddf19a283ed 100644 +--- a/src/core/unit_tests/EspressoSystemStandAlone_test.cpp ++++ b/src/core/unit_tests/EspressoSystemStandAlone_test.cpp +@@ -115,7 +115,7 @@ static void mpi_set_tuned_p3m_local(double prefactor) { + 0.654, + 1e-3}; + auto solver = +- std::make_shared(std::move(p3m), prefactor, 1, false); ++ std::make_shared(std::move(p3m), prefactor, 1, false, true); + ::Coulomb::add_actor(solver); + } + +diff --git a/src/python/espressomd/electrostatics.py b/src/python/espressomd/electrostatics.py +index 6b91ec6d355..60a12cc4483 100644 +--- a/src/python/espressomd/electrostatics.py ++++ b/src/python/espressomd/electrostatics.py +@@ -155,6 +155,7 @@ def default_params(self): + "mesh_off": [-1., -1., -1.], + "prefactor": 0., + "check_neutrality": True, ++ "check_complex_residuals": True, + "tune": True, + "timings": 10, + "verbose": True} +@@ -231,6 +232,9 @@ class P3M(_P3MBase): + check_neutrality : :obj:`bool`, optional + Raise a warning if the system is not electrically neutral when + set to ``True`` (default). ++ check_complex_residuals: :obj:`bool`, optional ++ Raise a warning if the backward Fourier transform has non-zero ++ complex residuals when set to ``True`` (default). + + """ + _so_name = "Coulomb::CoulombP3M" +@@ -281,6 +285,9 @@ class P3MGPU(_P3MBase): + check_neutrality : :obj:`bool`, optional + Raise a warning if the system is not electrically neutral when + set to ``True`` (default). ++ check_complex_residuals: :obj:`bool`, optional ++ Raise a warning if the backward Fourier transform has non-zero ++ complex residuals when set to ``True`` (default). + + """ + _so_name = "Coulomb::CoulombP3MGPU" +diff --git a/src/script_interface/electrostatics/CoulombP3M.hpp b/src/script_interface/electrostatics/CoulombP3M.hpp +index 147ee7d0af7..0f167cfa442 100644 +--- a/src/script_interface/electrostatics/CoulombP3M.hpp ++++ b/src/script_interface/electrostatics/CoulombP3M.hpp +@@ -69,6 +69,8 @@ class CoulombP3M : public Actor { + {"timings", AutoParameter::read_only, + [this]() { return actor()->tune_timings; }}, + {"tune", AutoParameter::read_only, [this]() { return m_tune; }}, ++ {"check_complex_residuals", AutoParameter::read_only, ++ [this]() { return actor()->check_complex_residuals; }}, + }); + } + +@@ -85,8 +87,8 @@ class CoulombP3M : public Actor { + get_value(params, "accuracy")}; + m_actor = std::make_shared( + std::move(p3m), get_value(params, "prefactor"), +- get_value(params, "timings"), +- get_value(params, "verbose")); ++ get_value(params, "timings"), get_value(params, "verbose"), ++ get_value(params, "check_complex_residuals")); + }); + set_charge_neutrality_tolerance(params); + } +diff --git a/src/script_interface/electrostatics/CoulombP3MGPU.hpp b/src/script_interface/electrostatics/CoulombP3MGPU.hpp +index d212a5e671f..3fe11a9de85 100644 +--- a/src/script_interface/electrostatics/CoulombP3MGPU.hpp ++++ b/src/script_interface/electrostatics/CoulombP3MGPU.hpp +@@ -70,6 +70,8 @@ class CoulombP3MGPU : public Actor { + {"timings", AutoParameter::read_only, + [this]() { return actor()->tune_timings; }}, + {"tune", AutoParameter::read_only, [this]() { return m_tune; }}, ++ {"check_complex_residuals", AutoParameter::read_only, ++ [this]() { return actor()->check_complex_residuals; }}, + }); + } + +@@ -86,8 +88,8 @@ class CoulombP3MGPU : public Actor { + get_value(params, "accuracy")}; + m_actor = std::make_shared( + std::move(p3m), get_value(params, "prefactor"), +- get_value(params, "timings"), +- get_value(params, "verbose")); ++ get_value(params, "timings"), get_value(params, "verbose"), ++ get_value(params, "check_complex_residuals")); + }); + m_actor->request_gpu(); + set_charge_neutrality_tolerance(params); +diff --git a/testsuite/python/coulomb_interface.py b/testsuite/python/coulomb_interface.py +index eff174e6e08..a5a1dc6b828 100644 +--- a/testsuite/python/coulomb_interface.py ++++ b/testsuite/python/coulomb_interface.py +@@ -59,7 +59,8 @@ def tearDown(self): + system, espressomd.electrostatics.P3M, + dict(prefactor=2., epsilon=0., mesh_off=[0.6, 0.7, 0.8], r_cut=1.5, + cao=2, mesh=[8, 10, 8], alpha=12., accuracy=0.01, tune=False, +- check_neutrality=True, charge_neutrality_tolerance=7e-12)) ++ check_neutrality=True, charge_neutrality_tolerance=7e-12, ++ check_complex_residuals=False)) + test_p3m_cpu_non_metallic = tests_common.generate_test_for_actor_class( + system, espressomd.electrostatics.P3M, + dict(prefactor=2., epsilon=3., mesh_off=[0.6, 0.7, 0.8], r_cut=1.5, +@@ -78,7 +79,8 @@ def tearDown(self): + system, espressomd.electrostatics.P3MGPU, + dict(prefactor=2., epsilon=0., mesh_off=[0.6, 0.7, 0.8], r_cut=1.5, + cao=2, mesh=[8, 10, 8], alpha=12., accuracy=0.01, tune=False, +- check_neutrality=True, charge_neutrality_tolerance=7e-12)) ++ check_neutrality=True, charge_neutrality_tolerance=7e-12, ++ check_complex_residuals=False)) + test_p3m_gpu_non_metallic = tests_common.generate_test_for_actor_class( + system, espressomd.electrostatics.P3MGPU, + dict(prefactor=2., epsilon=3., mesh_off=[0.6, 0.7, 0.8], r_cut=1.5, +diff --git a/testsuite/python/icc_interface.py b/testsuite/python/icc_interface.py +index 2b968d2432b..6eadca2d0e7 100644 +--- a/testsuite/python/icc_interface.py ++++ b/testsuite/python/icc_interface.py +@@ -121,15 +121,21 @@ def test_exceptions_small_r_cut(self): + + @utx.skipIfMissingFeatures(["P3M"]) + def test_exceptions_large_r_cut(self): +- icc, (_, p) = self.setup_icc_particles_and_solver(max_iterations=1) +- p3m = espressomd.electrostatics.P3M(**self.valid_p3m_parameters()) ++ icc, (_, p) = self.setup_icc_particles_and_solver( ++ max_iterations=1, convergence=10.) ++ p3m = espressomd.electrostatics.P3M( ++ check_complex_residuals=False, **self.valid_p3m_parameters()) + + self.system.actors.add(p3m) + self.system.actors.add(icc) +- + with self.assertRaisesRegex(Exception, f"Particle with id {p.id} has a charge .+ that is too large for the ICC algorithm"): +- p.q = 1e9 ++ p.q = 1e8 + self.system.integrator.run(0) ++ ++ self.system.actors.remove(icc) ++ self.system.part.clear() ++ icc, (_, p) = self.setup_icc_particles_and_solver(max_iterations=1) ++ self.system.actors.add(icc) + with self.assertRaisesRegex(Exception, "ICC failed to converge in the given number of maximal steps"): + p.q = 0. + self.system.integrator.run(0) +diff --git a/testsuite/python/save_checkpoint.py b/testsuite/python/save_checkpoint.py +index 09ebda6f002..55ab1b37b82 100644 +--- a/testsuite/python/save_checkpoint.py ++++ b/testsuite/python/save_checkpoint.py +@@ -125,6 +125,7 @@ + cao=1, + alpha=1.0, + r_cut=1.0, ++ check_complex_residuals=False, + timings=15, + tune=False) + if 'ELC' in modes: +diff --git a/testsuite/python/test_checkpoint.py b/testsuite/python/test_checkpoint.py +index 17363085c3f..98f9959f68f 100644 +--- a/testsuite/python/test_checkpoint.py ++++ b/testsuite/python/test_checkpoint.py +@@ -504,6 +504,7 @@ def test_p3m(self): + reference = {'prefactor': 1.0, 'accuracy': 0.1, 'mesh': 3 * [10], + 'cao': 1, 'alpha': 1.0, 'r_cut': 1.0, 'tune': False, + 'timings': 15, 'check_neutrality': True, ++ 'check_complex_residuals': False, + 'charge_neutrality_tolerance': 1e-12} + for key in reference: + self.assertIn(key, state) +@@ -519,6 +520,7 @@ def test_elc(self): + p3m_reference = {'prefactor': 1.0, 'accuracy': 0.1, 'mesh': 3 * [10], + 'cao': 1, 'alpha': 1.0, 'r_cut': 1.0, 'tune': False, + 'timings': 15, 'check_neutrality': True, ++ 'check_complex_residuals': False, + 'charge_neutrality_tolerance': 7e-12} + elc_reference = {'gap_size': 6.0, 'maxPWerror': 0.1, + 'delta_mid_top': 0.9, 'delta_mid_bot': 0.1, diff --git a/python3-espressomd.changes b/python3-espressomd.changes index 9b5c418..8546211 100644 --- a/python3-espressomd.changes +++ b/python3-espressomd.changes @@ -1,3 +1,9 @@ +------------------------------------------------------------------- +Thu Sep 15 07:47:38 UTC 2022 - Guillaume GARDET + +- Add upstream patch to fix test on aarch64: + * fix-broken-fft-check.patch + ------------------------------------------------------------------- Tue Jul 19 19:40:59 UTC 2022 - Matej Cepl diff --git a/python3-espressomd.spec b/python3-espressomd.spec index 04ffa14..af3c7f7 100644 --- a/python3-espressomd.spec +++ b/python3-espressomd.spec @@ -50,6 +50,8 @@ Patch1: missing_size_t.patch Patch2: hdf5.patch # PATCH-FIX-OPENSUSE rpath.patch boo#1198352 Patch3: rpath.patch +# PATCH-FIX-UPSTREAM fix-broken-fft-check.patch gh#espressomd/espresso#4567 +Patch4: fix-broken-fft-check.patch # According to gh#espressomd/espresso#4537 32bit architectures are not supported any more ExcludeArch: %{ix86} BuildRequires: cmake