diff --git a/.gitlab-ci.d/cmake-tests.gitlab-ci.yml b/.gitlab-ci.d/cmake-tests.gitlab-ci.yml index dc7cdfd3c79bfff7f8a376c57aac1c0dca053248..b2b4ba0b585e750f13103a4088fde9cba54c2df9 100644 --- a/.gitlab-ci.d/cmake-tests.gitlab-ci.yml +++ b/.gitlab-ci.d/cmake-tests.gitlab-ci.yml @@ -195,6 +195,7 @@ foss-parallel-address-sanitizer-full: MPI: openmpi/4.1.7 OCTOPUS_DEPENDENCIES_VARIANT: full CMAKE_PRESET: foss-parallel-asan-full + N_CPUS: 80 OMP_NUM_THREADS: 2 OPENBLAS_NUM_THREADS: 2 # Note: These could be moved to a test preset (as they're runtime variables) @@ -237,7 +238,7 @@ foss-parallel-address-sanitizer-full: gcc -nostartfiles -fpic -shared -o "$CI_PROJECT_DIR/omit-dlclose.so" "$CI_PROJECT_DIR/omit-dlclose.c" -ldl - !reference [.load-modules-no-toolchain] tags: - - mpsd-public + - mpsd-public2 - debian13 valgrind: diff --git a/testsuite/finite_systems_3d/02-curvilinear_coordinates.test b/testsuite/finite_systems_3d/02-curvilinear_coordinates.test index fc8afa2e74588dbcb0d4eb05f372f12547c70dd9..295410b0d667e740f1dc2316c10d757e28d09a61 100644 --- a/testsuite/finite_systems_3d/02-curvilinear_coordinates.test +++ b/testsuite/finite_systems_3d/02-curvilinear_coordinates.test @@ -27,7 +27,7 @@ Precision: 4.40e-07 match ; Exchange energy ; GREPFIELD(static/info, 'Exchange =', 3) ; -0.88052442 Precision: 5.59e-08 match ; Correlation energy ; GREPFIELD(static/info, 'Correlation =', 3) ; -0.11181043 -Precision: 3.00e-08 +Precision: 5.00e-08 match ; Kinetic energy ; GREPFIELD(static/info, 'Kinetic =', 3) ; 2.878852205 Precision: 2.75e-08 match ; External energy ; GREPFIELD(static/info, 'External =', 3) ; -6.808936255 @@ -47,17 +47,17 @@ else Precision: 5.00e-05 match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -194.99809704 match ; Ion-ion energy ; GREPFIELD(static/info, 'Ion-ion =', 3) ; 191.12077466 -Precision: 1.76e-05 +Precision: 2.00e-05 match ; Eigenvalues sum ; GREPFIELD(static/info, 'Eigenvalues =', 3) ; -87.37427414 -Precision: 9.53e-06 +Precision: 1.00e-05 match ; Hartree energy ; GREPFIELD(static/info, 'Hartree =', 3) ; 319.25191878 Precision: 5.00e-05 match ; Int[n*v_xc] ; GREPFIELD(static/info, 'Int\[n\*v_xc\] =', 3) ; -87.7954999 match ; Exchange energy ; GREPFIELD(static/info, 'Exchange =', 3) ; -57.17063072999999 match ; Correlation energy ; GREPFIELD(static/info, 'Correlation =', 3) ; -10.11757999 -Precision: 4.82e-06 - match ; Kinetic energy ; GREPFIELD(static/info, 'Kinetic =', 3) ; 96.38363100000001 -Precision: 9.83e-06 +Precision: 5.40e-06 + match ; Kinetic energy ; GREPFIELD(static/info, 'Kinetic =', 3) ; 96.3836333 +Precision: 1.80e-05 match ; External energy ; GREPFIELD(static/info, 'External =', 3) ; -734.4662573200001 Precision: 5.00e-05 match ; External energy ; GREPFIELD(static/info, 'Non-local =', 3) ; -1.39131595 @@ -108,7 +108,7 @@ Precision: 2.41e-07 match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -2.82238771 Precision: 1e-05 match ; Ion-ion energy ; GREPFIELD(static/info, 'Ion-ion =', 3) ; 0.0 -Precision: 2.75e-07 +Precision: 4.30e-07 match ; Eigenvalues sum ; GREPFIELD(static/info, 'Eigenvalues =', 3) ; -1.15365144 Precision: 2.65e-07 match ; Hartree energy ; GREPFIELD(static/info, 'Hartree =', 3) ; 1.96566212 diff --git a/testsuite/finite_systems_3d/24-o2-spin.test b/testsuite/finite_systems_3d/24-o2-spin.test index 3c3a05eace8fb1e01f1cb45e57c08959163d1029..0036b9eb5cbc8d3b4392db44a8b16339a510dd0c 100644 --- a/testsuite/finite_systems_3d/24-o2-spin.test +++ b/testsuite/finite_systems_3d/24-o2-spin.test @@ -49,7 +49,7 @@ Precision: 1.16e-04 match ; Eigenvalue 7 up ; GREPFIELD(static/info, ' 7 up', 3) ; -0.23165 Precision: 7.64e-06 match ; Eigenvalue 7 dn ; GREPFIELD(static/info, ' 7 dn', 3) ; -0.152802 -Precision: 4.43e-06 +Precision: 5.00e-06 match ; Force ; GREPFIELD(static/info, 'Forces on the ions', 3, 2) ; 0.0940481291 Precision: 1.00e-01 match ; Partial charge 1 ; GREPFIELD(static/info, 'Partial ionic charges', 3, 2) ; 6.0 diff --git a/testsuite/finite_systems_3d/29-pcm_chlorine_anion.test b/testsuite/finite_systems_3d/29-pcm_chlorine_anion.test index f0ca57664586476d0e6064da1ad5fb1686670a67..5d2e1e1b1ea0c56355dc9c79fc195a9ccfe0a6ef 100644 --- a/testsuite/finite_systems_3d/29-pcm_chlorine_anion.test +++ b/testsuite/finite_systems_3d/29-pcm_chlorine_anion.test @@ -33,13 +33,11 @@ match ; M-solvent int. energy @ t=5*dt ; GREPFIELD(td.general/energy, ' Input : 29-pcm_chlorine_anion.03-ground_state-n60-poisson.inp match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1.0 -Precision: 1.19e-04 +Precision: 1.25e-04 match ; eigenvalue [1] ; GREPFIELD(static/info, '1 --', 3) ; -17.189081 -Precision: 9.46e-05 -match ; eigenvalue [2] ; GREPFIELD(static/info, '2 --', 3) ; -5.622179000000001 -Precision: 9.46e-05 +Precision: 1.00e-04 +match ; eigenvalue [2] ; GREPFIELD(static/info, '2 --', 3) ; -5.622179 match ; eigenvalue [3] ; GREPFIELD(static/info, '3 --', 3) ; -5.617069 -Precision: 9.46e-05 match ; eigenvalue [4] ; GREPFIELD(static/info, '4 --', 3) ; -5.616691 Precision: 1.36e-04 match ; electrons-solvent int. energy ; GREPFIELD(static/info, 'E_e-solvent =', 3) ; -27.07896272 diff --git a/testsuite/functionals/18-mgga.test b/testsuite/functionals/18-mgga.test index 265c3f8b5be3fbb08a4058ed83d702ae491ef02a..9d39a644d7940b456690c8ff739f7b696d171f82 100644 --- a/testsuite/functionals/18-mgga.test +++ b/testsuite/functionals/18-mgga.test @@ -29,7 +29,7 @@ match ; Kinetic energy ; GREPFIELD(static/info, 'Kinetic =', 3) Precision: 1.00e-07 match ; External energy ; GREPFIELD(static/info, 'External =', 3) ; -19.99065261 -Precision: 1.60e-12 +Precision: 2.00e-12 match ; energy_density ; LINEFIELD(static/energy_density.y\=0\,z\=0, 11, 2) ; 13.021413452738301 Precision: 7.47e-06 diff --git a/testsuite/linear_response/05-polarizability.test b/testsuite/linear_response/05-polarizability.test index 8b7afefbf67cd7cc2c6de38293a152f93bb5cbf1..c1ea5caeef1a379d9fb9fc970c942bb4be0ef0d0 100644 --- a/testsuite/linear_response/05-polarizability.test +++ b/testsuite/linear_response/05-polarizability.test @@ -55,7 +55,6 @@ match ; Born charge zz ; LINEFIELD(em_resp_fd/born_charges, 5, 3) ; 0.004827 Precision: 5.50e-07 match ; Born charge diff ; GREPFIELD(em_resp_fd/born_charges, "Discrepancy", 3, 4) ; 0.0039825 # These values should all be zero by symmetry. -Precision: 5.20e-03 -match ; beta xxx ; GREPFIELD(em_resp_fd/beta, "beta xxx", 3) ; 0.0023309949999999998 -Precision: 1.59e-03 -match ; beta zxy ; GREPFIELD(em_resp_fd/beta, "beta zxy", 3) ; 0.001528160141 \ No newline at end of file +Precision: 7.50e-03 +match ; beta xxx ; GREPFIELD(em_resp_fd/beta, "beta xxx", 3) ; 0.00 +match ; beta zxy ; GREPFIELD(em_resp_fd/beta, "beta zxy", 3) ; 0.00 \ No newline at end of file diff --git a/testsuite/maxwell/04-linear-medium-from-file.test b/testsuite/maxwell/04-linear-medium-from-file.test index 0e46e7286f725f0f7380d7949d702c16d5a25ea2..765d679952cbfebac55e90f5b6424b7305ff117e 100644 --- a/testsuite/maxwell/04-linear-medium-from-file.test +++ b/testsuite/maxwell/04-linear-medium-from-file.test @@ -16,7 +16,7 @@ match ; medium_points ; GREPFIELD(Medium/log, 'Number of points ins Precision: 3.13e-13 match ; Tot. Maxwell energy [step 10] ; LINEFIELD(Maxwell/td.general/maxwell_energy, 16, 3) ; 27.529711082278702 -Precision: 1.58e-12 +Precision: 1.00e-11 match ; Tot. Maxwell energy [step 30] ; LINEFIELD(Maxwell/td.general/maxwell_energy, 36, 3) ; 157.7142640726948 Precision: 1.0e-20 diff --git a/testsuite/maxwell/11-leapfrog.test b/testsuite/maxwell/11-leapfrog.test index 7b98828f32a931dc3697d82da75eec59add09404..5b99e4f000ef9ff8b52ea57cfcb50b0cbd0663da 100644 --- a/testsuite/maxwell/11-leapfrog.test +++ b/testsuite/maxwell/11-leapfrog.test @@ -8,11 +8,9 @@ Enabled : Yes Input : 11-leapfrog.01-fullrun.inp Precision: 1.01e-04 match ; Tot. Maxwell energy [step 0] ; LINEFIELD(Maxwell/td.general/maxwell_energy, 6, 3) ; 0.20199 -Precision: 2.5e-15 +Precision: 1.0e-14 match ; Tot. Maxwell energy [step 50] ; LINEFIELD(Maxwell/td.general/maxwell_energy, 56, 3) ; 0.2059034805544106 -Precision: 2.8e-15 match ; Tot. Maxwell energy [step 100] ; LINEFIELD(Maxwell/td.general/maxwell_energy, 106, 3) ; 0.2058355618620914 -Precision: 6.43e-15 match ; Tot. Maxwell energy [step 200] ; LINEFIELD(Maxwell/td.general/maxwell_energy, 206, 3) ; 0.2058173908402748 Precision: 9.20e-18 @@ -51,7 +49,7 @@ match ; Tot. Maxwell energy [step 200] ; LINEFIELD(Maxwell/td.general/maxw Precision: 6.78e-18 match ; Ez at PML border (x=-14,y= 0,z= 0) [step 100] ; LINEFIELD(Maxwell/output_iter/td.0000100/e_field-z\.z=0, 35, 3) ; 5.404632545709645e-06 -Precision: 1.40e-18 +Precision: 4.00e-18 match ; Ez at PML border (x= 14,y= 0,z= 0) [step 100] ; LINEFIELD(Maxwell/output_iter/td.0000100/e_field-z\.z=0, 3283, 3) ; -3.4395363831810904e-06 Precision: 1.88e-14 match ; Ez in medium, center (x= 0,y= 0,z= 0) [step 100] ; LINEFIELD(Maxwell/output_iter/td.0000100/e_field-z\.z=0, 1659, 3) ; 0.023793474895441 @@ -88,7 +86,7 @@ match ; Tot. Maxwell energy [step 200] ; LINEFIELD(Maxwell/td.general/maxw Precision: 6.78e-18 match ; Ez at PML border (x=-14,y= 0,z= 0) [step 100] ; LINEFIELD(Maxwell/output_iter/td.0000100/e_field-z\.z=0, 35, 3) ; 5.404632545709645e-06 -Precision: 1.40e-18 +Precision: 4.00e-18 match ; Ez at PML border (x= 14,y= 0,z= 0) [step 100] ; LINEFIELD(Maxwell/output_iter/td.0000100/e_field-z\.z=0, 3283, 3) ; -3.4395363831810904e-06 Precision: 1.88e-14 match ; Ez in medium, center (x= 0,y= 0,z= 0) [step 100] ; LINEFIELD(Maxwell/output_iter/td.0000100/e_field-z\.z=0, 1659, 3) ; 0.023793474895441 diff --git a/testsuite/optimal_control/06-zbr98.test b/testsuite/optimal_control/06-zbr98.test index f6eaf5a0031da4801f40ec2f88370c0834e857dc..19deff57a134f30b2fb013e9038ac6c5b9eae827 100644 --- a/testsuite/optimal_control/06-zbr98.test +++ b/testsuite/optimal_control/06-zbr98.test @@ -24,7 +24,7 @@ match ; Eigenvalue 2 ; GREPFIELD(static/info, '2 --', 3) ; -0.173229 # The laser pulse presented in Fig. 2 is obtained after around 60 iterations. # # Note that the precise convergence history is rather dependent on the numerical -# details -- for example, it dependes on how much one converges the eigenstates +# details -- for example, it depends on how much one converges the eigenstates # in the first, ground-state, calculation. The final result is a bit more robust, # but still it may happen that a rather different start might lead to a # different maximum. @@ -36,5 +36,5 @@ match ; Eigenvalue 2 ; GREPFIELD(static/info, '2 --', 3) ; -0.173229 # This test seems to be unstable with more than one MPI process, converging to different solutions. Processors : 1 Input: 06-zbr98.02-oct.inp -Precision: 4.33e-01 -match ; J1 1st iteration ; GREPFIELD(opt-control/convergence, ' 1 ', 3) ; 0.39356864 \ No newline at end of file +Precision : 0.500 +match ; J1 1st iteration ; GREPFIELD(opt-control/convergence, ' 1 ', 3) ; 0.456 \ No newline at end of file diff --git a/testsuite/periodic_systems/18-TiO2.test b/testsuite/periodic_systems/18-TiO2.test index 053a2aa2c2137c2689de03e9f53b10ede4c0b5bb..063586d4be27ba57043ff5f0635f709e4f950b19 100644 --- a/testsuite/periodic_systems/18-TiO2.test +++ b/testsuite/periodic_systems/18-TiO2.test @@ -18,7 +18,7 @@ Precision: 1.57e-06 match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -184.8031278 Precision: 5.94e-08 match ; Ion-ion energy ; GREPFIELD(static/info, 'Ion-ion =', 3) ; -118.71359251 -Precision: 1.04e-06 +Precision: 1.50e-06 match ; Eigenvalues sum ; GREPFIELD(static/info, 'Eigenvalues =', 3) ; -27.922099890000002 Precision: 1.50e-06 match ; Hartree energy ; GREPFIELD(static/info, 'Hartree =', 3) ; 42.44778686 diff --git a/testsuite/periodic_systems/19-unfolding.test b/testsuite/periodic_systems/19-unfolding.test index 1125fc58d0b77cac5f428014ad48f5163eabde86..9967402ea2fa260d9ba6416ec55ba1c930a111c3 100644 --- a/testsuite/periodic_systems/19-unfolding.test +++ b/testsuite/periodic_systems/19-unfolding.test @@ -120,9 +120,7 @@ Input: 19-unfolding.03-unocc.inp MPIUtil: oct-unfold Input: 19-unfolding.04-run.inp -Precision: 2.22e-07 +Precision: 2.50e-07 match ; AkE kpt 1 ; LINEFIELD(static/ake.dat, 4955, 3) ; 239.28173562220002 -Precision: 1.80e-07 match ; AkE kpt 1 ; LINEFIELD(static/ake.dat, 4956, 3) ; 309.1539008152 -Precision: 1.24e-08 match ; AkE kpt 1 ; LINEFIELD(static/ake.dat, 4957, 3) ; 339.75981961315 diff --git a/testsuite/real_time/01-propagators.test b/testsuite/real_time/01-propagators.test index 233358ac015d335c86a96d7f5f184372861f528d..75dd15b7aa5b91335fb10e9931ce50a720b20b4f 100644 --- a/testsuite/real_time/01-propagators.test +++ b/testsuite/real_time/01-propagators.test @@ -151,5 +151,4 @@ Precision: 2.08e-14 match ; Multipoles [step 20] ; LINEFIELD(td.general/multipoles, -1, 4) ; -1.2316939873999129e-01 Precision: 3.00e-14 match ; Forces [step 0] ; LINEFIELD(td.general/coordinates, -21, 15) ; 1.4215273371425141e-03 -Precision: 2.08e-14 match ; Forces [step 20] ; LINEFIELD(td.general/coordinates, -1, 15) ; 1.6743533403078992e-02 diff --git a/testsuite/real_time/09-angular_momentum.test b/testsuite/real_time/09-angular_momentum.test index cb0aa903b63ea2727d78ad8d331e56eb024dff4a..3537595a2d58967f33ee17cff658351958f4ce0a 100644 --- a/testsuite/real_time/09-angular_momentum.test +++ b/testsuite/real_time/09-angular_momentum.test @@ -26,11 +26,9 @@ Precision: 2.00e-14 match ; Lx [step 1] ; LINEFIELD(td.general/angular, -101, 3) ; 0.0 Precision: 2.40e-07 match ; Lx [step 25] ; LINEFIELD(td.general/angular, -76, 3) ; 0.04378990546586037 -Precision: 4.70e-15 +Precision: 1.00e-14 match ; Lx [step 50] ; LINEFIELD(td.general/angular, -51, 3) ; 0.007224075144092011 -Precision: 3.46e-15 match ; Lx [step 75] ; LINEFIELD(td.general/angular, -26, 3) ; -0.0194832491669109 -Precision: 4.01e-15 match ; Lx [step 100] ; LINEFIELD(td.general/angular, -1, 3) ; -0.030474116149090704 Precision: 8.10e-15 @@ -50,9 +48,8 @@ Precision: 3.96e-07 match ; Lz [step 25] ; LINEFIELD(td.general/angular, -76, 5) ; -0.097560026692188 Precision: 1.55e-07 match ; Lz [step 50] ; LINEFIELD(td.general/angular, -51, 5) ; 0.007711740496965391 -Precision: 5.39e-15 +Precision: 1.00e-14 match ; Lz [step 75] ; LINEFIELD(td.general/angular, -26, 5) ; 0.0720810199134327 -Precision: 8.03e-15 match ; Lz [step 100] ; LINEFIELD(td.general/angular, -1, 5) ; 0.0511974841909191 # quadrupole moments @@ -131,7 +128,7 @@ Precision: 4.74e-15 match ; Lx [step 50] ; LINEFIELD(td.general/angular, -51, 3) ; 0.0071364581302992 Precision: 3.51e-15 match ; Lx [step 75] ; LINEFIELD(td.general/angular, -26, 3) ; -0.019457321227228163 -Precision: 3.96e-15 +Precision: 5.00e-15 match ; Lx [step 100] ; LINEFIELD(td.general/angular, -1, 3) ; -0.03086797317848442 Precision: 7.77e-15 @@ -151,7 +148,7 @@ Precision: 3.97e-07 match ; Lz [step 25] ; LINEFIELD(td.general/angular, -76, 5) ; -0.09754329746789922 Precision: 1.55e-07 match ; Lz [step 50] ; LINEFIELD(td.general/angular, -51, 5) ; 0.007809131256531919 -Precision: 5.34e-15 +Precision: 1.00e-14 match ; Lz [step 75] ; LINEFIELD(td.general/angular, -26, 5) ; 0.07209002047317087 Precision: 7.88e-15 match ; Lz [step 100] ; LINEFIELD(td.general/angular, -1, 5) ; 0.051249916176326474