[INFO] fetching crate dynamics 0.2.2...
[INFO] testing dynamics-0.2.2 against 1.99.0-beta.8+cargoflags=--release for beta-release-1.100-2
[INFO] extracting crate dynamics 0.2.2 into /workspace/builds/worker-7-tc1/source
[INFO] started tweaking crates.io crate dynamics 0.2.2
[INFO] removed 0 missing examples
[INFO] finished tweaking crates.io crate dynamics 0.2.2
[INFO] tweaked toml for crates.io crate dynamics 0.2.2 written to /workspace/builds/worker-7-tc1/source/Cargo.toml
[INFO] validating manifest of crates.io crate dynamics 0.2.2 on toolchain 1.99.0-beta.8
[INFO] running `Command { std: CARGO_HOME="/workspace/cargo-home" RUSTUP_HOME="/workspace/rustup-home" "/workspace/cargo-home/bin/cargo" "+1.99.0-beta.8" "metadata" "--manifest-path" "Cargo.toml" "--no-deps", kill_on_drop: false }`
[INFO] crate crates.io crate dynamics 0.2.2 already has a lockfile, it will not be regenerated
[INFO] running `Command { std: CARGO_HOME="/workspace/cargo-home" RUSTUP_HOME="/workspace/rustup-home" "/workspace/cargo-home/bin/cargo" "+1.99.0-beta.8" "fetch" "--manifest-path" "Cargo.toml", kill_on_drop: false }`
[INFO] [stderr]     Updating crates.io index
[INFO] [stderr]  Downloading crates ...
[INFO] [stderr]   Downloaded na_seq v0.3.15
[INFO] [stderr]   Downloaded lin_alg v1.4.3
[INFO] [stderr]   Downloaded cuda_setup v0.1.10
[INFO] [stderr]   Downloaded macro_rules_attribute v0.2.3
[INFO] [stderr]   Downloaded macro_rules_attribute-proc_macro v0.2.3
[INFO] [stderr]   Downloaded candle-nn v0.11.0
[INFO] [stderr]   Downloaded bio_apis v0.2.8
[INFO] [stderr]   Downloaded bio_files v0.5.3
[INFO] [stderr]   Downloaded candle-core v0.11.0
[INFO] [stderr]   Downloaded nalgebra v0.33.2
[INFO] [stderr]   Downloaded cudarc v0.19.9
[INFO] [stderr]   Downloaded bio_apis v0.3.0
[INFO] [stderr]   Downloaded mcubes v0.1.7
[INFO] [stderr]   Downloaded ewald v0.1.14
[INFO] running `Command { std: "docker" "create" "-v" "/var/lib/crater-agent-workspace/builds/worker-7-tc1/source:/opt/rustwide/workdir:ro,Z" "-v" "/var/lib/crater-agent-workspace/builds/worker-7-tc1/target:/opt/rustwide/target:rw,Z" "-v" "/var/lib/crater-agent-workspace/cargo-home:/opt/rustwide/cargo-home:ro,Z" "-v" "/var/lib/crater-agent-workspace/rustup-home:/opt/rustwide/rustup-home:ro,Z" "-m" "1610612736" "--network" "none" "ghcr.io/rust-lang/crates-build-env/linux@sha256:77db811e55d90add9212f6832c23229e3de5f1c1f9905e8cb07319ea15df73ac" "sleep" "infinity", kill_on_drop: false }`
[INFO] [stdout] 28576eb9117c7db8845fc790f4187a943ac98201789267df288fe1f015b0bcab
[INFO] running `Command { std: "docker" "start" "28576eb9117c7db8845fc790f4187a943ac98201789267df288fe1f015b0bcab", kill_on_drop: false }`
[INFO] running `Command { std: "docker" "inspect" "28576eb9117c7db8845fc790f4187a943ac98201789267df288fe1f015b0bcab", kill_on_drop: false }`
[INFO] running `Command { std: "docker" "exec" "-e" "SOURCE_DIR=/opt/rustwide/workdir" "-e" "CARGO_HOME=/opt/rustwide/cargo-home" "-e" "RUSTUP_HOME=/opt/rustwide/rustup-home" "-e" "CARGO_TARGET_DIR=/opt/rustwide/target" "-w" "/opt/rustwide/workdir" "--user" "0:0" "28576eb9117c7db8845fc790f4187a943ac98201789267df288fe1f015b0bcab" "/opt/rustwide/cargo-home/bin/cargo" "+1.99.0-beta.8" "metadata" "--no-deps" "--format-version=1", kill_on_drop: false }`
[INFO] running `Command { std: "docker" "inspect" "28576eb9117c7db8845fc790f4187a943ac98201789267df288fe1f015b0bcab", kill_on_drop: false }`
[INFO] running `Command { std: "docker" "exec" "-e" "SOURCE_DIR=/opt/rustwide/workdir" "-e" "CARGO_HOME=/opt/rustwide/cargo-home" "-e" "RUSTUP_HOME=/opt/rustwide/rustup-home" "-e" "CARGO_TARGET_DIR=/opt/rustwide/target" "-e" "CARGO_INCREMENTAL=0" "-e" "RUST_BACKTRACE=full" "-e" "RUSTFLAGS=--cap-lints=warn" "-e" "RUSTDOCFLAGS=--cap-lints=warn" "-w" "/opt/rustwide/workdir" "--user" "0:0" "28576eb9117c7db8845fc790f4187a943ac98201789267df288fe1f015b0bcab" "/opt/rustwide/cargo-home/bin/cargo" "+1.99.0-beta.8" "build" "--frozen" "--message-format=json" "--release", kill_on_drop: false }`
[INFO] [stderr]    Compiling proc-macro2 v1.0.103
[INFO] [stderr]    Compiling quote v1.0.42
[INFO] [stderr]    Compiling libm v0.2.15
[INFO] [stderr]    Compiling zerocopy v0.8.27
[INFO] [stderr]    Compiling num-traits v0.2.19
[INFO] [stderr]    Compiling find-msvc-tools v0.1.5
[INFO] [stderr]    Compiling getrandom v0.3.4
[INFO] [stderr]    Compiling either v1.15.0
[INFO] [stderr]    Compiling rayon-core v1.13.0
[INFO] [stderr]    Compiling getrandom v0.2.16
[INFO] [stderr]    Compiling cc v1.2.47
[INFO] [stderr]    Compiling rand_core v0.9.3
[INFO] [stderr]    Compiling getrandom v0.4.2
[INFO] [stderr]    Compiling smallvec v1.15.1
[INFO] [stderr]    Compiling pulp v0.22.3
[INFO] [stderr]    Compiling raw-cpuid v11.6.0
[INFO] [stderr]    Compiling serde_json v1.0.151
[INFO] [stderr]    Compiling reborrow v0.5.5
[INFO] [stderr]    Compiling dyn-stack-macros v0.1.3
[INFO] [stderr]    Compiling pulp-wasm-simd-flag v0.1.1
[INFO] [stderr]    Compiling syn v2.0.110
[INFO] [stderr]    Compiling syn v3.0.3
[INFO] [stderr]    Compiling seq-macro v0.3.6
[INFO] [stderr]    Compiling rayon v1.12.0
[INFO] [stderr]    Compiling virtue v0.0.18
[INFO] [stderr]    Compiling ring v0.17.14
[INFO] [stderr]    Compiling bincode_derive v2.0.1
[INFO] [stderr]    Compiling unty v0.0.4
[INFO] [stderr]    Compiling cpufeatures v0.3.0
[INFO] [stderr]    Compiling chacha20 v0.10.0
[INFO] [stderr]    Compiling num-integer v0.1.46
[INFO] [stderr]    Compiling rustls-pki-types v1.13.0
[INFO] [stderr]    Compiling serde_derive v1.0.229
[INFO] [stderr]    Compiling bincode v2.0.1
[INFO] [stderr]    Compiling httparse v1.10.1
[INFO] [stderr]    Compiling onig_sys v69.9.3
[INFO] [stderr]    Compiling rand v0.10.2
[INFO] [stderr]    Compiling rand_core v0.6.4
[INFO] [stderr]    Compiling aho-corasick v1.1.4
[INFO] [stderr]    Compiling rustix v1.1.3
[INFO] [stderr]    Compiling regex-syntax v0.8.8
[INFO] [stderr]    Compiling synstructure v0.13.2
[INFO] [stderr]    Compiling darling_core v0.20.11
[INFO] [stderr]    Compiling rustls v0.23.35
[INFO] [stderr]    Compiling simd-adler32 v0.3.7
[INFO] [stderr]    Compiling http v1.3.1
[INFO] [stderr]    Compiling miniz_oxide v0.8.9
[INFO] [stderr]    Compiling zerocopy-derive v0.8.27
[INFO] [stderr]    Compiling bytemuck_derive v1.10.2
[INFO] [stderr]    Compiling bytemuck v1.24.0
[INFO] [stderr]    Compiling zerofrom-derive v0.1.6
[INFO] [stderr]    Compiling yoke-derive v0.8.1
[INFO] [stderr]    Compiling num-complex v0.4.6
[INFO] [stderr]    Compiling serde v1.0.229
[INFO] [stderr]    Compiling zerovec-derive v0.11.2
[INFO] [stderr]    Compiling displaydoc v0.2.5
[INFO] [stderr]    Compiling zerofrom v0.1.6
[INFO] [stderr]    Compiling yoke v0.8.1
[INFO] [stderr]    Compiling zerotrie v0.2.3
[INFO] [stderr]    Compiling dyn-stack v0.13.2
[INFO] [stderr]    Compiling darling_macro v0.20.11
[INFO] [stderr]    Compiling ppv-lite86 v0.2.21
[INFO] [stderr]    Compiling zerovec v0.11.5
[INFO] [stderr]    Compiling darling v0.20.11
[INFO] [stderr]    Compiling hashbrown v0.16.0
[INFO] [stderr]    Compiling derive_builder_core v0.20.2
[INFO] [stderr]    Compiling rand_chacha v0.9.0
[INFO] [stderr]    Compiling rand v0.9.2
[INFO] [stderr]    Compiling tinystr v0.8.2
[INFO] [stderr]    Compiling potential_utf v0.1.4
[INFO] [stderr]    Compiling icu_locale_core v2.1.1
[INFO] [stderr]    Compiling rand_chacha v0.3.1
[INFO] [stderr]    Compiling icu_collections v2.1.1
[INFO] [stderr]    Compiling rand_distr v0.5.1
[INFO] [stderr]    Compiling safe_arch v0.7.4
[INFO] [stderr]    Compiling regex-automata v0.4.13
[INFO] [stderr]    Compiling num_enum_derive v0.7.5
[INFO] [stderr]    Compiling half v2.7.1
[INFO] [stderr]    Compiling icu_provider v2.1.1
[INFO] [stderr]    Compiling icu_properties v2.1.1
[INFO] [stderr]    Compiling icu_normalizer v2.1.1
[INFO] [stderr]    Compiling ordered-float v2.10.1
[INFO] [stderr]    Compiling gemm-common v0.19.0
[INFO] [stderr]    Compiling idna_adapter v1.2.1
[INFO] [stderr]    Compiling idna v1.1.0
[INFO] [stderr]    Compiling matrixmultiply v0.3.10
[INFO] [stderr]    Compiling base64 v0.23.1
[INFO] [stderr]    Compiling linux-raw-sys v0.11.0
[INFO] [stderr]    Compiling iana-time-zone v0.1.64
[INFO] [stderr]    Compiling esaxx-rs v0.1.10
[INFO] [stderr]    Compiling nom v7.1.3
[INFO] [stderr]    Compiling chrono v0.4.42
[INFO] [stderr]    Compiling gemm-f32 v0.19.0
[INFO] [stderr]    Compiling rustls-webpki v0.103.8
[INFO] [stderr]    Compiling regex v1.12.2
[INFO] [stderr]    Compiling ureq-proto v0.6.1
[INFO] [stderr]    Compiling url v2.5.8
[INFO] [stderr]    Compiling serde-value v0.7.0
[INFO] [stderr]    Compiling num_enum v0.7.5
[INFO] [stderr]    Compiling wide v0.7.33
[INFO] [stderr]    Compiling rand v0.8.5
[INFO] [stderr]    Compiling derive_builder_macro v0.20.2
[INFO] [stderr]    Compiling flate2 v1.1.9
[INFO] [stderr]    Compiling monostate-impl v0.1.18
[INFO] [stderr]    Compiling thiserror-impl v2.0.20
[INFO] [stderr]    Compiling webpki-roots v1.0.4
[INFO] [stderr]    Compiling approx v0.5.1
[INFO] [stderr]    Compiling castaway v0.2.4
[INFO] [stderr]    Compiling itertools v0.14.0
[INFO] [stderr]    Compiling pastey v0.2.3
[INFO] [stderr]    Compiling strength_reduce v0.2.4
[INFO] [stderr]    Compiling utf8-zero v0.8.1
[INFO] [stderr]    Compiling macro_rules_attribute-proc_macro v0.2.3
[INFO] [stderr]    Compiling spm_precompiled v0.1.4
[INFO] [stderr]    Compiling macro_rules_attribute v0.2.3
[INFO] [stderr]    Compiling tempfile v3.25.0
[INFO] [stderr]    Compiling compact_str v0.9.1
[INFO] [stderr]    Compiling thiserror v2.0.20
[INFO] [stderr]    Compiling ureq v3.4.0
[INFO] [stderr]    Compiling transpose v0.2.3
[INFO] [stderr]    Compiling rayon-cond v0.4.0
[INFO] [stderr]    Compiling simba v0.9.1
[INFO] [stderr]    Compiling monostate v0.1.18
[INFO] [stderr]    Compiling rand_distr v0.4.3
[INFO] [stderr]    Compiling derive_builder v0.20.2
[INFO] [stderr]    Compiling webbrowser v1.2.4
[INFO] [stderr]    Compiling na_seq v0.3.15
[INFO] [stderr]    Compiling serde-aux v4.7.0
[INFO] [stderr]    Compiling ahash v0.8.12
[INFO] [stderr]    Compiling gemm-f16 v0.19.0
[INFO] [stderr]    Compiling gemm-c64 v0.19.0
[INFO] [stderr]    Compiling gemm-f64 v0.19.0
[INFO] [stderr]    Compiling gemm-c32 v0.19.0
[INFO] [stderr]    Compiling onig v6.5.3
[INFO] [stderr]    Compiling indexmap v2.12.0
[INFO] [stderr]    Compiling dary_heap v0.3.9
[INFO] [stderr]    Compiling lin_alg v1.4.3
[INFO] [stderr]    Compiling num-rational v0.4.2
[INFO] [stderr]    Compiling primal-check v0.3.4
[INFO] [stderr]    Compiling unicode-normalization-alignments v0.1.12
[INFO] [stderr]    Compiling typed-path v0.12.3
[INFO] [stderr]    Compiling rustfft v6.4.1
[INFO] [stderr]    Compiling tokenizers v0.22.2
[INFO] [stderr]    Compiling nalgebra v0.33.2
[INFO] [stderr]    Compiling zip v8.6.0
[INFO] [stderr]    Compiling gemm v0.19.0
[INFO] [stderr]    Compiling safetensors v0.8.0
[INFO] [stderr]    Compiling float8 v0.7.0
[INFO] [stderr]    Compiling ewald v0.1.14
[INFO] [stderr]    Compiling memmap2 v0.9.9
[INFO] [stderr]    Compiling num_cpus v1.17.0
[INFO] [stderr]    Compiling bio_apis v0.2.8
[INFO] [stderr]    Compiling dynamics v0.2.2 (/opt/rustwide/workdir)
[INFO] [stderr]    Compiling mcubes v0.1.7
[INFO] [stderr]    Compiling bio_apis v0.3.0
[INFO] [stderr]    Compiling rand_distr v0.6.0
[INFO] [stderr]    Compiling itertools v0.15.0
[INFO] [stderr]    Compiling bio_files v0.5.3
[INFO] [stderr]    Compiling realfft v3.5.0
[INFO] [stderr]    Compiling candle-core v0.11.0
[INFO] [stderr]    Compiling statrs v0.18.0
[INFO] [stderr]    Compiling candle-nn v0.11.0
[INFO] [stdout] warning: use of deprecated method `itertools::Itertools::tuple_combinations`: Use .array_combinations() instead
[INFO] [stdout]   --> src/param_inference/frcmod_missing_params.rs:67:48
[INFO] [stdout]    |
[INFO] [stdout] 67 |             for (&n0, &n1) in neighbors.iter().tuple_combinations() {
[INFO] [stdout]    |                                                ^^^^^^^^^^^^^^^^^^
[INFO] [stdout]    |
[INFO] [stdout]    = note: `#[warn(deprecated)]` on by default
[INFO] [stdout] 
[INFO] [stdout] 
[INFO] [stderr]     Finished `release` profile [optimized] target(s) in 9m 11s
[INFO] running `Command { std: "docker" "inspect" "28576eb9117c7db8845fc790f4187a943ac98201789267df288fe1f015b0bcab", kill_on_drop: false }`
[INFO] running `Command { std: "docker" "exec" "-e" "SOURCE_DIR=/opt/rustwide/workdir" "-e" "CARGO_HOME=/opt/rustwide/cargo-home" "-e" "RUSTUP_HOME=/opt/rustwide/rustup-home" "-e" "CARGO_TARGET_DIR=/opt/rustwide/target" "-e" "CARGO_INCREMENTAL=0" "-e" "RUST_BACKTRACE=full" "-e" "RUSTFLAGS=--cap-lints=warn" "-e" "RUSTDOCFLAGS=--cap-lints=warn" "-w" "/opt/rustwide/workdir" "--user" "0:0" "28576eb9117c7db8845fc790f4187a943ac98201789267df288fe1f015b0bcab" "/opt/rustwide/cargo-home/bin/cargo" "+1.99.0-beta.8" "test" "--frozen" "--no-run" "--message-format=json" "--release", kill_on_drop: false }`
[INFO] [stderr]    Compiling dynamics v0.2.2 (/opt/rustwide/workdir)
[INFO] [stdout] warning: use of deprecated method `itertools::Itertools::tuple_combinations`: Use .array_combinations() instead
[INFO] [stdout]   --> src/param_inference/frcmod_missing_params.rs:67:48
[INFO] [stdout]    |
[INFO] [stdout] 67 |             for (&n0, &n1) in neighbors.iter().tuple_combinations() {
[INFO] [stdout]    |                                                ^^^^^^^^^^^^^^^^^^
[INFO] [stdout]    |
[INFO] [stdout]    = note: `#[warn(deprecated)]` on by default
[INFO] [stdout] 
[INFO] [stdout] 
[INFO] [stdout] warning: use of deprecated method `itertools::Itertools::tuple_combinations`: Use .array_combinations() instead
[INFO] [stdout]   --> src/param_inference/frcmod_missing_params.rs:67:48
[INFO] [stdout]    |
[INFO] [stdout] 67 |             for (&n0, &n1) in neighbors.iter().tuple_combinations() {
[INFO] [stdout]    |                                                ^^^^^^^^^^^^^^^^^^
[INFO] [stdout]    |
[INFO] [stdout]    = note: `#[warn(deprecated)]` on by default
[INFO] [stdout] 
[INFO] [stdout] 
[INFO] [stderr]     Finished `release` profile [optimized] target(s) in 25.12s
[INFO] running `Command { std: "docker" "inspect" "28576eb9117c7db8845fc790f4187a943ac98201789267df288fe1f015b0bcab", kill_on_drop: false }`
[INFO] running `Command { std: "docker" "exec" "-e" "SOURCE_DIR=/opt/rustwide/workdir" "-e" "CARGO_HOME=/opt/rustwide/cargo-home" "-e" "RUSTUP_HOME=/opt/rustwide/rustup-home" "-e" "CARGO_TARGET_DIR=/opt/rustwide/target" "-e" "CARGO_INCREMENTAL=0" "-e" "RUST_BACKTRACE=full" "-e" "RUSTFLAGS=--cap-lints=warn" "-e" "RUSTDOCFLAGS=--cap-lints=warn" "-w" "/opt/rustwide/workdir" "--user" "0:0" "28576eb9117c7db8845fc790f4187a943ac98201789267df288fe1f015b0bcab" "/opt/rustwide/cargo-home/bin/cargo" "+1.99.0-beta.8" "test" "--frozen" "--release", kill_on_drop: false }`
[INFO] [stderr] warning: use of deprecated method `itertools::Itertools::tuple_combinations`: Use .array_combinations() instead
[INFO] [stderr]   --> src/param_inference/frcmod_missing_params.rs:67:48
[INFO] [stderr]    |
[INFO] [stderr] 67 |             for (&n0, &n1) in neighbors.iter().tuple_combinations() {
[INFO] [stderr]    |                                                ^^^^^^^^^^^^^^^^^^
[INFO] [stderr]    |
[INFO] [stderr]    = note: `#[warn(deprecated)]` on by default
[INFO] [stderr] 
[INFO] [stderr] warning: `dynamics` (lib) generated 1 warning
[INFO] [stderr] warning: `dynamics` (lib test) generated 1 warning (1 duplicate)
[INFO] [stderr]     Finished `release` profile [optimized] target(s) in 0.25s
[INFO] [stderr]      Running unittests src/lib.rs (/opt/rustwide/target/release/deps/dynamics-f6de7b029d1f1647)
[INFO] [stdout] 
[INFO] [stdout] running 44 tests
[INFO] [stdout] test tests::force_components::angle_forces_match_energy_gradient_and_conserve_force ... ok
[INFO] [stdout] test tests::force_components::bond_force_uses_minimum_image ... ok
[INFO] [stdout] test tests::force_components::bond_force_energy_matches_amber_harmonic ... ok
[INFO] [stdout] test tests::force_components::dihedral_forces_match_energy_gradient_and_conserve_force ... ok
[INFO] [stdout] test tests::forces::test_alchemical_lj_soft_core_endpoints ... ok
[INFO] [stdout] test tests::forces::test_alchemical_lj_soft_core_overlap_is_finite ... ok
[INFO] [stdout] test tests::forces::test_coulomb_short_range_cutoff ... ok
[INFO] [stdout] test tests::forces::test_coulomb_short_range_newton3 ... ok
[INFO] [stdout] test tests::forces::test_coulomb_short_range_direction ... ok
[INFO] [stdout] test tests::forces::test_coulomb_short_range_force_energy_consistency ... ok
[INFO] [stdout] test tests::forces::test_lennard_jones ... ok
[INFO] [stdout] test tests::forces::test_lennard_jones_newton3 ... ok
[INFO] [stdout] test tests::forces::test_alchemical_lj_soft_core_dhdl_matches_finite_difference ... ok
[INFO] [stdout] test tests::gromacs_compare::gromacs_angle_matches_dynamics ... FAILED
[INFO] [stdout] test tests::gromacs_compare::gromacs_bond_matches_dynamics ... FAILED
[INFO] [stdout] test tests::gromacs_compare::gromacs_dihedral_matches_dynamics ... FAILED
[INFO] [stdout] test tests::gromacs_compare::gromacs_short_range_lj_matches_dynamics ... FAILED
[INFO] [stdout] test tests::spme::test_short_range_cutoff ... ok
[INFO] [stdout] test tests::gromacs_compare::gromacs_cutoff_coulomb_matches_dynamics ... FAILED
[INFO] [stdout] test tests::spme::test_spme_energy_fractional_charges ... ok
[INFO] [stdout] test tests::spme::test_spme_energy_non_cubic_box ... ok
[INFO] [stdout] test tests::spme::test_spme_energy_box_convergence ... ok
[INFO] [stdout] test tests::spme::test_spme_force_like_charges ... ok
[INFO] [stdout] test tests::spme::test_spme_energy_opposite_charges ... ok
[INFO] [stdout] test tests::spme::test_spme_force_magnitude ... ok
[INFO] [stdout] test tests::gromacs_compare::gromacs_spme_matches_dynamics ... FAILED
[INFO] [stdout] test tests::test_ff_types_geostd ... ok
[INFO] [stdout] test tests::therm_baro::generate_water_30a_template ... ignored
[INFO] [stdout] test tests::therm_baro::test_measure_kinetic_energy_atoms ... ok
[INFO] [stdout] test tests::therm_baro::test_measure_kinetic_energy_excludes_static ... ok
[INFO] [stdout] test tests::therm_baro::test_measure_kinetic_energy_includes_water ... ok
[INFO] [stdout] test tests::therm_baro::test_measure_kinetic_energy_translational_excludes_rotation ... ok
[INFO] [stdout] test tests::therm_baro::test_measure_kinetic_energy_translational_rigid_translation ... ok
[INFO] [stdout] test tests::therm_baro::test_measure_temperature_roundtrip_300k ... ok
[INFO] [stdout] test tests::spme::test_spme_force_matches_energy_gradient ... ok
[INFO] [stdout] test tests::spme::test_spme_force_newton3 ... ok
[INFO] [stdout] test tests::therm_baro::test_pressure_water_sim_1bar ... ignored, requires a box-specific, pre-equilibrated water template and is too slow for CI
[INFO] [stdout] test tests::force_components::cpu_short_range_pair_matches_lj_and_screened_coulomb_reference ... ok
[INFO] [stdout] test tests::force_components::cpu_spme_pair_has_correct_total_coulomb_force_and_energy ... ok
[INFO] [stdout] test tests::gromacs_compare::gromacs_combined_bonded_lj_and_spme_matches_dynamics ... FAILED
[INFO] [stdout] test tests::force_components::cpu_all_force_components_equal_sum_of_individual_components ... ok
[INFO] [stdout] test tests::therm_baro::test_pressure_lj_virial ... ok
[INFO] [stdout] test tests::forces::test_forces_general_on_pair ... ok
[INFO] [stdout] test tests::therm_baro::test_pressure_no_forces ... ok
[INFO] [stdout] 
[INFO] [stdout] failures:
[INFO] [stdout] 
[INFO] [stdout] ---- tests::gromacs_compare::gromacs_angle_matches_dynamics stdout ----
[INFO] [stdout] 
[INFO] [stdout] thread 'tests::gromacs_compare::gromacs_angle_matches_dynamics' (3340) panicked at src/tests/gromacs_compare.rs:383:6:
[INFO] [stdout] called `Result::unwrap()` on an `Err` value: Custom { kind: NotFound, error: "`gmx` executable not found on the system PATH" }
[INFO] [stdout] stack backtrace:
[INFO] [stdout]    0:     0x58da62c1d2a1 - <<std[70759c8f55707aa4]::sys::backtrace::BacktraceLock>::print::DisplayBacktrace as core[df12db4294e9bfd3]::fmt::Display>::fmt
[INFO] [stdout]    1:     0x58da62c365ba - core[df12db4294e9bfd3]::fmt::write
[INFO] [stdout]    2:     0x58da62c2211c - <alloc[2182bb758b4b3781]::vec::Vec<u8> as core[df12db4294e9bfd3]::io::write::Write>::write_fmt
[INFO] [stdout]    3:     0x58da62bf66d6 - std[70759c8f55707aa4]::panicking::default_hook::{closure#0}
[INFO] [stdout]    4:     0x58da62c143e9 - std[70759c8f55707aa4]::panicking::default_hook
[INFO] [stdout]    5:     0x58da62960c20 - test[9d35eded1c95d3be]::test_main_inner::<test[9d35eded1c95d3be]::test_main_static::{closure#0}>::{closure#0}
[INFO] [stdout]    6:     0x58da62c14712 - std[70759c8f55707aa4]::panicking::panic_with_hook
[INFO] [stdout]    7:     0x58da62bf6782 - std[70759c8f55707aa4]::panicking::panic_handler::{closure#0}
[INFO] [stdout]    8:     0x58da62beec29 - std[70759c8f55707aa4]::sys::backtrace::__rust_end_short_backtrace::<std[70759c8f55707aa4]::panicking::panic_handler::{closure#0}, !>
[INFO] [stdout]    9:     0x58da62bf748d - __rustc[8fa7c3cbc660c2b3]::rust_begin_unwind
[INFO] [stdout]   10:     0x58da62c36cec - core[df12db4294e9bfd3]::panicking::panic_fmt
[INFO] [stdout]   11:     0x58da62c36ac2 - core[df12db4294e9bfd3]::result::unwrap_failed
[INFO] [stdout]   12:     0x58da628f9ebc - dynamics[445ebba54cd8a1c0]::tests::gromacs_compare::run_reference
[INFO] [stdout]   13:     0x58da628fc5b7 - dynamics[445ebba54cd8a1c0]::tests::gromacs_compare::gromacs_angle_matches_dynamics
[INFO] [stdout]   14:     0x58da628c3079 - <dynamics[445ebba54cd8a1c0]::tests::gromacs_compare::gromacs_angle_matches_dynamics::{closure#0} as core[df12db4294e9bfd3]::ops::function::FnOnce<()>>::call_once
[INFO] [stdout]   15:     0x58da62953f0b - test[9d35eded1c95d3be]::__rust_begin_short_backtrace::<core[df12db4294e9bfd3]::result::Result<(), alloc[2182bb758b4b3781]::string::String>, fn() -> core[df12db4294e9bfd3]::result::Result<(), alloc[2182bb758b4b3781]::string::String>>
[INFO] [stdout]   16:     0x58da62961575 - test[9d35eded1c95d3be]::run_test::{closure#0}
[INFO] [stdout]   17:     0x58da6295ae34 - std[70759c8f55707aa4]::sys::backtrace::__rust_begin_short_backtrace::<test[9d35eded1c95d3be]::run_test::{closure#1}, ()>
[INFO] [stdout]   18:     0x58da629646d2 - <std[70759c8f55707aa4]::thread::lifecycle::spawn_unchecked<test[9d35eded1c95d3be]::run_test::{closure#1}, ()>::{closure#1} as core[df12db4294e9bfd3]::ops::function::FnOnce<()>>::call_once::{shim:vtable#0}
[INFO] [stdout]   19:     0x58da62c1c2b9 - <std[70759c8f55707aa4]::sys::thread::unix::Thread>::new::thread_start
[INFO] [stdout]   20:     0x7799faab4dfa - <unknown>
[INFO] [stdout]   21:     0x7799fab483d4 - clone
[INFO] [stdout]   22:                0x0 - <unknown>
[INFO] [stdout] 
[INFO] [stdout] ---- tests::gromacs_compare::gromacs_bond_matches_dynamics stdout ----
[INFO] [stdout] 
[INFO] [stdout] thread 'tests::gromacs_compare::gromacs_bond_matches_dynamics' (3342) panicked at src/tests/gromacs_compare.rs:383:6:
[INFO] [stdout] called `Result::unwrap()` on an `Err` value: Custom { kind: NotFound, error: "`gmx` executable not found on the system PATH" }
[INFO] [stdout] stack backtrace:
[INFO] [stdout]    0:     0x58da62c1d2a1 - <<std[70759c8f55707aa4]::sys::backtrace::BacktraceLock>::print::DisplayBacktrace as core[df12db4294e9bfd3]::fmt::Display>::fmt
[INFO] [stdout]    1:     0x58da62c365ba - core[df12db4294e9bfd3]::fmt::write
[INFO] [stdout]    2:     0x58da62c2211c - <alloc[2182bb758b4b3781]::vec::Vec<u8> as core[df12db4294e9bfd3]::io::write::Write>::write_fmt
[INFO] [stdout]    3:     0x58da62bf66d6 - std[70759c8f55707aa4]::panicking::default_hook::{closure#0}
[INFO] [stdout]    4:     0x58da62c143e9 - std[70759c8f55707aa4]::panicking::default_hook
[INFO] [stdout]    5:     0x58da62960c20 - test[9d35eded1c95d3be]::test_main_inner::<test[9d35eded1c95d3be]::test_main_static::{closure#0}>::{closure#0}
[INFO] [stdout]    6:     0x58da62c14712 - std[70759c8f55707aa4]::panicking::panic_with_hook
[INFO] [stdout]    7:     0x58da62bf6782 - std[70759c8f55707aa4]::panicking::panic_handler::{closure#0}
[INFO] [stdout]    8:     0x58da62beec29 - std[70759c8f55707aa4]::sys::backtrace::__rust_end_short_backtrace::<std[70759c8f55707aa4]::panicking::panic_handler::{closure#0}, !>
[INFO] [stdout]    9:     0x58da62bf748d - __rustc[8fa7c3cbc660c2b3]::rust_begin_unwind
[INFO] [stdout]   10:     0x58da62c36cec - core[df12db4294e9bfd3]::panicking::panic_fmt
[INFO] [stdout]   11:     0x58da62c36ac2 - core[df12db4294e9bfd3]::result::unwrap_failed
[INFO] [stdout]   12:     0x58da628f9ebc - dynamics[445ebba54cd8a1c0]::tests::gromacs_compare::run_reference
[INFO] [stdout]   13:     0x58da628faee0 - dynamics[445ebba54cd8a1c0]::tests::gromacs_compare::gromacs_bond_matches_dynamics
[INFO] [stdout]   14:     0x58da628c3039 - <dynamics[445ebba54cd8a1c0]::tests::gromacs_compare::gromacs_bond_matches_dynamics::{closure#0} as core[df12db4294e9bfd3]::ops::function::FnOnce<()>>::call_once
[INFO] [stdout]   15:     0x58da62953f0b - test[9d35eded1c95d3be]::__rust_begin_short_backtrace::<core[df12db4294e9bfd3]::result::Result<(), alloc[2182bb758b4b3781]::string::String>, fn() -> core[df12db4294e9bfd3]::result::Result<(), alloc[2182bb758b4b3781]::string::String>>
[INFO] [stdout]   16:     0x58da62961575 - test[9d35eded1c95d3be]::run_test::{closure#0}
[INFO] [stdout]   17:     0x58da6295ae34 - std[70759c8f55707aa4]::sys::backtrace::__rust_begin_short_backtrace::<test[9d35eded1c95d3be]::run_test::{closure#1}, ()>
[INFO] [stdout]   18:     0x58da629646d2 - <std[70759c8f55707aa4]::thread::lifecycle::spawn_unchecked<test[9d35eded1c95d3be]::run_test::{closure#1}, ()>::{closure#1} as core[df12db4294e9bfd3]::ops::function::FnOnce<()>>::call_once::{shim:vtable#0}
[INFO] [stdout]   19:     0x58da62c1c2b9 - <std[70759c8f55707aa4]::sys::thread::unix::Thread>::new::thread_start
[INFO] [stdout]   20:     0x7799faab4dfa - <unknown>
[INFO] [stdout]   21:     0x7799fab483d4 - clone
[INFO] [stdout]   22:                0x0 - <unknown>
[INFO] [stdout] 
[INFO] [stdout] ---- tests::gromacs_compare::gromacs_dihedral_matches_dynamics stdout ----
[INFO] [stdout] 
[INFO] [stdout] thread 'tests::gromacs_compare::gromacs_dihedral_matches_dynamics' (3346) panicked at src/tests/gromacs_compare.rs:383:6:
[INFO] [stdout] called `Result::unwrap()` on an `Err` value: Custom { kind: NotFound, error: "`gmx` executable not found on the system PATH" }
[INFO] [stdout] stack backtrace:
[INFO] [stdout]    0:     0x58da62c1d2a1 - <<std[70759c8f55707aa4]::sys::backtrace::BacktraceLock>::print::DisplayBacktrace as core[df12db4294e9bfd3]::fmt::Display>::fmt
[INFO] [stdout]    1:     0x58da62c365ba - core[df12db4294e9bfd3]::fmt::write
[INFO] [stdout]    2:     0x58da62c2211c - <alloc[2182bb758b4b3781]::vec::Vec<u8> as core[df12db4294e9bfd3]::io::write::Write>::write_fmt
[INFO] [stdout]    3:     0x58da62bf66d6 - std[70759c8f55707aa4]::panicking::default_hook::{closure#0}
[INFO] [stdout]    4:     0x58da62c143e9 - std[70759c8f55707aa4]::panicking::default_hook
[INFO] [stdout]    5:     0x58da62960c20 - test[9d35eded1c95d3be]::test_main_inner::<test[9d35eded1c95d3be]::test_main_static::{closure#0}>::{closure#0}
[INFO] [stdout]    6:     0x58da62c14712 - std[70759c8f55707aa4]::panicking::panic_with_hook
[INFO] [stdout]    7:     0x58da62bf6782 - std[70759c8f55707aa4]::panicking::panic_handler::{closure#0}
[INFO] [stdout]    8:     0x58da62beec29 - std[70759c8f55707aa4]::sys::backtrace::__rust_end_short_backtrace::<std[70759c8f55707aa4]::panicking::panic_handler::{closure#0}, !>
[INFO] [stdout]    9:     0x58da62bf748d - __rustc[8fa7c3cbc660c2b3]::rust_begin_unwind
[INFO] [stdout]   10:     0x58da62c36cec - core[df12db4294e9bfd3]::panicking::panic_fmt
[INFO] [stdout]   11:     0x58da62c36ac2 - core[df12db4294e9bfd3]::result::unwrap_failed
[INFO] [stdout]   12:     0x58da628f9ebc - dynamics[445ebba54cd8a1c0]::tests::gromacs_compare::run_reference
[INFO] [stdout]   13:     0x58da628fcc66 - dynamics[445ebba54cd8a1c0]::tests::gromacs_compare::gromacs_dihedral_matches_dynamics
[INFO] [stdout]   14:     0x58da628c3099 - <dynamics[445ebba54cd8a1c0]::tests::gromacs_compare::gromacs_dihedral_matches_dynamics::{closure#0} as core[df12db4294e9bfd3]::ops::function::FnOnce<()>>::call_once
[INFO] [stdout]   15:     0x58da62953f0b - test[9d35eded1c95d3be]::__rust_begin_short_backtrace::<core[df12db4294e9bfd3]::result::Result<(), alloc[2182bb758b4b3781]::string::String>, fn() -> core[df12db4294e9bfd3]::result::Result<(), alloc[2182bb758b4b3781]::string::String>>
[INFO] [stdout]   16:     0x58da62961575 - test[9d35eded1c95d3be]::run_test::{closure#0}
[INFO] [stdout]   17:     0x58da6295ae34 - std[70759c8f55707aa4]::sys::backtrace::__rust_begin_short_backtrace::<test[9d35eded1c95d3be]::run_test::{closure#1}, ()>
[INFO] [stdout]   18:     0x58da629646d2 - <std[70759c8f55707aa4]::thread::lifecycle::spawn_unchecked<test[9d35eded1c95d3be]::run_test::{closure#1}, ()>::{closure#1} as core[df12db4294e9bfd3]::ops::function::FnOnce<()>>::call_once::{shim:vtable#0}
[INFO] [stdout]   19:     0x58da62c1c2b9 - <std[70759c8f55707aa4]::sys::thread::unix::Thread>::new::thread_start
[INFO] [stdout]   20:     0x7799faab4dfa - <unknown>
[INFO] [stdout]   21:     0x7799fab483d4 - clone
[INFO] [stdout]   22:                0x0 - <unknown>
[INFO] [stdout] 
[INFO] [stdout] ---- tests::gromacs_compare::gromacs_short_range_lj_matches_dynamics stdout ----
[INFO] [stdout] 
[INFO] [stdout] thread 'tests::gromacs_compare::gromacs_short_range_lj_matches_dynamics' (3349) panicked at src/tests/gromacs_compare.rs:383:6:
[INFO] [stdout] called `Result::unwrap()` on an `Err` value: Custom { kind: NotFound, error: "`gmx` executable not found on the system PATH" }
[INFO] [stdout] stack backtrace:
[INFO] [stdout]    0:     0x58da62c1d2a1 - <<std[70759c8f55707aa4]::sys::backtrace::BacktraceLock>::print::DisplayBacktrace as core[df12db4294e9bfd3]::fmt::Display>::fmt
[INFO] [stdout]    1:     0x58da62c365ba - core[df12db4294e9bfd3]::fmt::write
[INFO] [stdout]    2:     0x58da62c2211c - <alloc[2182bb758b4b3781]::vec::Vec<u8> as core[df12db4294e9bfd3]::io::write::Write>::write_fmt
[INFO] [stdout]    3:     0x58da62bf66d6 - std[70759c8f55707aa4]::panicking::default_hook::{closure#0}
[INFO] [stdout]    4:     0x58da62c143e9 - std[70759c8f55707aa4]::panicking::default_hook
[INFO] [stdout]    5:     0x58da62960c20 - test[9d35eded1c95d3be]::test_main_inner::<test[9d35eded1c95d3be]::test_main_static::{closure#0}>::{closure#0}
[INFO] [stdout]    6:     0x58da62c14712 - std[70759c8f55707aa4]::panicking::panic_with_hook
[INFO] [stdout]    7:     0x58da62bf6782 - std[70759c8f55707aa4]::panicking::panic_handler::{closure#0}
[INFO] [stdout]    8:     0x58da62beec29 - std[70759c8f55707aa4]::sys::backtrace::__rust_end_short_backtrace::<std[70759c8f55707aa4]::panicking::panic_handler::{closure#0}, !>
[INFO] [stdout]    9:     0x58da62bf748d - __rustc[8fa7c3cbc660c2b3]::rust_begin_unwind
[INFO] [stdout]   10:     0x58da62c36cec - core[df12db4294e9bfd3]::panicking::panic_fmt
[INFO] [stdout]   11:     0x58da62c36ac2 - core[df12db4294e9bfd3]::result::unwrap_failed
[INFO] [stdout]   12:     0x58da628f9ebc - dynamics[445ebba54cd8a1c0]::tests::gromacs_compare::run_reference
[INFO] [stdout]   13:     0x58da628fd655 - dynamics[445ebba54cd8a1c0]::tests::gromacs_compare::gromacs_short_range_lj_matches_dynamics
[INFO] [stdout]   14:     0x58da628c30d9 - <dynamics[445ebba54cd8a1c0]::tests::gromacs_compare::gromacs_short_range_lj_matches_dynamics::{closure#0} as core[df12db4294e9bfd3]::ops::function::FnOnce<()>>::call_once
[INFO] [stdout]   15:     0x58da62953f0b - test[9d35eded1c95d3be]::__rust_begin_short_backtrace::<core[df12db4294e9bfd3]::result::Result<(), alloc[2182bb758b4b3781]::string::String>, fn() -> core[df12db4294e9bfd3]::result::Result<(), alloc[2182bb758b4b3781]::string::String>>
[INFO] [stdout]   16:     0x58da62961575 - test[9d35eded1c95d3be]::run_test::{closure#0}
[INFO] [stdout]   17:     0x58da6295ae34 - std[70759c8f55707aa4]::sys::backtrace::__rust_begin_short_backtrace::<test[9d35eded1c95d3be]::run_test::{closure#1}, ()>
[INFO] [stdout]   18:     0x58da629646d2 - <std[70759c8f55707aa4]::thread::lifecycle::spawn_unchecked<test[9d35eded1c95d3be]::run_test::{closure#1}, ()>::{closure#1} as core[df12db4294e9bfd3]::ops::function::FnOnce<()>>::call_once::{shim:vtable#0}
[INFO] [stdout]   19:     0x58da62c1c2b9 - <std[70759c8f55707aa4]::sys::thread::unix::Thread>::new::thread_start
[INFO] [stdout]   20:     0x7799faab4dfa - <unknown>
[INFO] [stdout]   21:     0x7799fab483d4 - clone
[INFO] [stdout]   22:                0x0 - <unknown>
[INFO] [stdout] 
[INFO] [stdout] ---- tests::gromacs_compare::gromacs_cutoff_coulomb_matches_dynamics stdout ----
[INFO] [stdout] 
[INFO] [stdout] thread 'tests::gromacs_compare::gromacs_cutoff_coulomb_matches_dynamics' (3345) panicked at src/tests/gromacs_compare.rs:383:6:
[INFO] [stdout] called `Result::unwrap()` on an `Err` value: Custom { kind: NotFound, error: "`gmx` executable not found on the system PATH" }
[INFO] [stdout] stack backtrace:
[INFO] [stdout]    0:     0x58da62c1d2a1 - <<std[70759c8f55707aa4]::sys::backtrace::BacktraceLock>::print::DisplayBacktrace as core[df12db4294e9bfd3]::fmt::Display>::fmt
[INFO] [stdout]    1:     0x58da62c365ba - core[df12db4294e9bfd3]::fmt::write
[INFO] [stdout]    2:     0x58da62c2211c - <alloc[2182bb758b4b3781]::vec::Vec<u8> as core[df12db4294e9bfd3]::io::write::Write>::write_fmt
[INFO] [stdout]    3:     0x58da62bf66d6 - std[70759c8f55707aa4]::panicking::default_hook::{closure#0}
[INFO] [stdout]    4:     0x58da62c143e9 - std[70759c8f55707aa4]::panicking::default_hook
[INFO] [stdout]    5:     0x58da62960c20 - test[9d35eded1c95d3be]::test_main_inner::<test[9d35eded1c95d3be]::test_main_static::{closure#0}>::{closure#0}
[INFO] [stdout]    6:     0x58da62c14712 - std[70759c8f55707aa4]::panicking::panic_with_hook
[INFO] [stdout]    7:     0x58da62bf6782 - std[70759c8f55707aa4]::panicking::panic_handler::{closure#0}
[INFO] [stdout]    8:     0x58da62beec29 - std[70759c8f55707aa4]::sys::backtrace::__rust_end_short_backtrace::<std[70759c8f55707aa4]::panicking::panic_handler::{closure#0}, !>
[INFO] [stdout]    9:     0x58da62bf748d - __rustc[8fa7c3cbc660c2b3]::rust_begin_unwind
[INFO] [stdout]   10:     0x58da62c36cec - core[df12db4294e9bfd3]::panicking::panic_fmt
[INFO] [stdout]   11:     0x58da62c36ac2 - core[df12db4294e9bfd3]::result::unwrap_failed
[INFO] [stdout]   12:     0x58da628f9ebc - dynamics[445ebba54cd8a1c0]::tests::gromacs_compare::run_reference
[INFO] [stdout]   13:     0x58da628fd1e4 - dynamics[445ebba54cd8a1c0]::tests::gromacs_compare::gromacs_cutoff_coulomb_matches_dynamics
[INFO] [stdout]   14:     0x58da628c30b9 - <dynamics[445ebba54cd8a1c0]::tests::gromacs_compare::gromacs_cutoff_coulomb_matches_dynamics::{closure#0} as core[df12db4294e9bfd3]::ops::function::FnOnce<()>>::call_once
[INFO] [stdout]   15:     0x58da62953f0b - test[9d35eded1c95d3be]::__rust_begin_short_backtrace::<core[df12db4294e9bfd3]::result::Result<(), alloc[2182bb758b4b3781]::string::String>, fn() -> core[df12db4294e9bfd3]::result::Result<(), alloc[2182bb758b4b3781]::string::String>>
[INFO] [stdout]   16:     0x58da62961575 - test[9d35eded1c95d3be]::run_test::{closure#0}
[INFO] [stdout]   17:     0x58da6295ae34 - std[70759c8f55707aa4]::sys::backtrace::__rust_begin_short_backtrace::<test[9d35eded1c95d3be]::run_test::{closure#1}, ()>
[INFO] [stdout]   18:     0x58da629646d2 - <std[70759c8f55707aa4]::thread::lifecycle::spawn_unchecked<test[9d35eded1c95d3be]::run_test::{closure#1}, ()>::{closure#1} as core[df12db4294e9bfd3]::ops::function::FnOnce<()>>::call_once::{shim:vtable#0}
[INFO] [stdout]   19:     0x58da62c1c2b9 - <std[70759c8f55707aa4]::sys::thread::unix::Thread>::new::thread_start
[INFO] [stdout]   20:     0x7799faab4dfa - <unknown>
[INFO] [stdout]   21:     0x7799fab483d4 - clone
[INFO] [stdout]   22:                0x0 - <unknown>
[INFO] [stdout] 
[INFO] [stdout] ---- tests::gromacs_compare::gromacs_spme_matches_dynamics stdout ----
[INFO] [stdout] Initializing solvent structure prior to production MD...
[INFO] [stdout] Solvent initialization MD complete in 0 ms
[INFO] [stdout] 
[INFO] [stdout] thread 'tests::gromacs_compare::gromacs_spme_matches_dynamics' (3351) panicked at src/tests/gromacs_compare.rs:383:6:
[INFO] [stdout] called `Result::unwrap()` on an `Err` value: Custom { kind: NotFound, error: "`gmx` executable not found on the system PATH" }
[INFO] [stdout] stack backtrace:
[INFO] [stdout]    0:     0x58da62c1d2a1 - <<std[70759c8f55707aa4]::sys::backtrace::BacktraceLock>::print::DisplayBacktrace as core[df12db4294e9bfd3]::fmt::Display>::fmt
[INFO] [stdout]    1:     0x58da62c365ba - core[df12db4294e9bfd3]::fmt::write
[INFO] [stdout]    2:     0x58da62c2211c - <alloc[2182bb758b4b3781]::vec::Vec<u8> as core[df12db4294e9bfd3]::io::write::Write>::write_fmt
[INFO] [stdout]    3:     0x58da62bf66d6 - std[70759c8f55707aa4]::panicking::default_hook::{closure#0}
[INFO] [stdout]    4:     0x58da62c143e9 - std[70759c8f55707aa4]::panicking::default_hook
[INFO] [stdout]    5:     0x58da62960c20 - test[9d35eded1c95d3be]::test_main_inner::<test[9d35eded1c95d3be]::test_main_static::{closure#0}>::{closure#0}
[INFO] [stdout]    6:     0x58da62c14712 - std[70759c8f55707aa4]::panicking::panic_with_hook
[INFO] [stdout]    7:     0x58da62bf6782 - std[70759c8f55707aa4]::panicking::panic_handler::{closure#0}
[INFO] [stdout]    8:     0x58da62beec29 - std[70759c8f55707aa4]::sys::backtrace::__rust_end_short_backtrace::<std[70759c8f55707aa4]::panicking::panic_handler::{closure#0}, !>
[INFO] [stdout]    9:     0x58da62bf748d - __rustc[8fa7c3cbc660c2b3]::rust_begin_unwind
[INFO] [stdout]   10:     0x58da62c36cec - core[df12db4294e9bfd3]::panicking::panic_fmt
[INFO] [stdout]   11:     0x58da62c36ac2 - core[df12db4294e9bfd3]::result::unwrap_failed
[INFO] [stdout]   12:     0x58da628f9ebc - dynamics[445ebba54cd8a1c0]::tests::gromacs_compare::run_reference
[INFO] [stdout]   13:     0x58da628fbbd5 - dynamics[445ebba54cd8a1c0]::tests::gromacs_compare::gromacs_spme_matches_dynamics
[INFO] [stdout]   14:     0x58da628c3059 - <dynamics[445ebba54cd8a1c0]::tests::gromacs_compare::gromacs_spme_matches_dynamics::{closure#0} as core[df12db4294e9bfd3]::ops::function::FnOnce<()>>::call_once
[INFO] [stdout]   15:     0x58da62953f0b - test[9d35eded1c95d3be]::__rust_begin_short_backtrace::<core[df12db4294e9bfd3]::result::Result<(), alloc[2182bb758b4b3781]::string::String>, fn() -> core[df12db4294e9bfd3]::result::Result<(), alloc[2182bb758b4b3781]::string::String>>
[INFO] [stdout]   16:     0x58da62961575 - test[9d35eded1c95d3be]::run_test::{closure#0}
[INFO] [stdout]   17:     0x58da6295ae34 - std[70759c8f55707aa4]::sys::backtrace::__rust_begin_short_backtrace::<test[9d35eded1c95d3be]::run_test::{closure#1}, ()>
[INFO] [stdout]   18:     0x58da629646d2 - <std[70759c8f55707aa4]::thread::lifecycle::spawn_unchecked<test[9d35eded1c95d3be]::run_test::{closure#1}, ()>::{closure#1} as core[df12db4294e9bfd3]::ops::function::FnOnce<()>>::call_once::{shim:vtable#0}
[INFO] [stdout]   19:     0x58da62c1c2b9 - <std[70759c8f55707aa4]::sys::thread::unix::Thread>::new::thread_start
[INFO] [stdout]   20:     0x7799faab4dfa - <unknown>
[INFO] [stdout]   21:     0x7799fab483d4 - clone
[INFO] [stdout]   22:                0x0 - <unknown>
[INFO] [stdout] 
[INFO] [stdout] ---- tests::gromacs_compare::gromacs_combined_bonded_lj_and_spme_matches_dynamics stdout ----
[INFO] [stdout] Initializing solvent structure prior to production MD...
[INFO] [stdout] Solvent initialization MD complete in 0 ms
[INFO] [stdout] 
[INFO] [stdout] thread 'tests::gromacs_compare::gromacs_combined_bonded_lj_and_spme_matches_dynamics' (3343) panicked at src/tests/gromacs_compare.rs:383:6:
[INFO] [stdout] called `Result::unwrap()` on an `Err` value: Custom { kind: NotFound, error: "`gmx` executable not found on the system PATH" }
[INFO] [stdout] stack backtrace:
[INFO] [stdout]    0:     0x58da62c1d2a1 - <<std[70759c8f55707aa4]::sys::backtrace::BacktraceLock>::print::DisplayBacktrace as core[df12db4294e9bfd3]::fmt::Display>::fmt
[INFO] [stdout]    1:     0x58da62c365ba - core[df12db4294e9bfd3]::fmt::write
[INFO] [stdout]    2:     0x58da62c2211c - <alloc[2182bb758b4b3781]::vec::Vec<u8> as core[df12db4294e9bfd3]::io::write::Write>::write_fmt
[INFO] [stdout]    3:     0x58da62bf66d6 - std[70759c8f55707aa4]::panicking::default_hook::{closure#0}
[INFO] [stdout]    4:     0x58da62c143e9 - std[70759c8f55707aa4]::panicking::default_hook
[INFO] [stdout]    5:     0x58da62960c20 - test[9d35eded1c95d3be]::test_main_inner::<test[9d35eded1c95d3be]::test_main_static::{closure#0}>::{closure#0}
[INFO] [stdout]    6:     0x58da62c14712 - std[70759c8f55707aa4]::panicking::panic_with_hook
[INFO] [stdout]    7:     0x58da62bf6782 - std[70759c8f55707aa4]::panicking::panic_handler::{closure#0}
[INFO] [stdout]    8:     0x58da62beec29 - std[70759c8f55707aa4]::sys::backtrace::__rust_end_short_backtrace::<std[70759c8f55707aa4]::panicking::panic_handler::{closure#0}, !>
[INFO] [stdout]    9:     0x58da62bf748d - __rustc[8fa7c3cbc660c2b3]::rust_begin_unwind
[INFO] [stdout]   10:     0x58da62c36cec - core[df12db4294e9bfd3]::panicking::panic_fmt
[INFO] [stdout]   11:     0x58da62c36ac2 - core[df12db4294e9bfd3]::result::unwrap_failed
[INFO] [stdout]   12:     0x58da628f9ebc - dynamics[445ebba54cd8a1c0]::tests::gromacs_compare::run_reference
[INFO] [stdout]   13:     0x58da628fe6ba - dynamics[445ebba54cd8a1c0]::tests::gromacs_compare::gromacs_combined_bonded_lj_and_spme_matches_dynamics
[INFO] [stdout]   14:     0x58da628c30f9 - <dynamics[445ebba54cd8a1c0]::tests::gromacs_compare::gromacs_combined_bonded_lj_and_spme_matches_dynamics::{closure#0} as core[df12db4294e9bfd3]::ops::function::FnOnce<()>>::call_once
[INFO] [stdout]   15:     0x58da62953f0b - test[9d35eded1c95d3be]::__rust_begin_short_backtrace::<core[df12db4294e9bfd3]::result::Result<(), alloc[2182bb758b4b3781]::string::String>, fn() -> core[df12db4294e9bfd3]::result::Result<(), alloc[2182bb758b4b3781]::string::String>>
[INFO] [stdout]   16:     0x58da62961575 - test[9d35eded1c95d3be]::run_test::{closure#0}
[INFO] [stdout]   17:     0x58da6295ae34 - std[70759c8f55707aa4]::sys::backtrace::__rust_begin_short_backtrace::<test[9d35eded1c95d3be]::run_test::{closure#1}, ()>
[INFO] [stdout]   18:     0x58da629646d2 - <std[70759c8f55707aa4]::thread::lifecycle::spawn_unchecked<test[9d35eded1c95d3be]::run_test::{closure#1}, ()>::{closure#1} as core[df12db4294e9bfd3]::ops::function::FnOnce<()>>::call_once::{shim:vtable#0}
[INFO] [stdout]   19:     0x58da62c1c2b9 - <std[70759c8f55707aa4]::sys::thread::unix::Thread>::new::thread_start
[INFO] [stdout]   20:     0x7799faab4dfa - <unknown>
[INFO] [stdout]   21:     0x7799fab483d4 - clone
[INFO] [stdout]   22:                0x0 - <unknown>
[INFO] [stdout] 
[INFO] [stdout] 
[INFO] [stdout] failures:
[INFO] [stdout]     tests::gromacs_compare::gromacs_angle_matches_dynamics
[INFO] [stdout]     tests::gromacs_compare::gromacs_bond_matches_dynamics
[INFO] [stdout]     tests::gromacs_compare::gromacs_combined_bonded_lj_and_spme_matches_dynamics
[INFO] [stdout]     tests::gromacs_compare::gromacs_cutoff_coulomb_matches_dynamics
[INFO] [stdout]     tests::gromacs_compare::gromacs_dihedral_matches_dynamics
[INFO] [stdout]     tests::gromacs_compare::gromacs_short_range_lj_matches_dynamics
[INFO] [stdout]     tests::gromacs_compare::gromacs_spme_matches_dynamics
[INFO] [stdout] 
[INFO] [stdout] test result: FAILED. 35 passed; 7 failed; 2 ignored; 0 measured; 0 filtered out; finished in 1.76s
[INFO] [stdout] 
[INFO] [stderr] error: test failed, to rerun pass `--lib`
[INFO] running `Command { std: "docker" "inspect" "28576eb9117c7db8845fc790f4187a943ac98201789267df288fe1f015b0bcab", kill_on_drop: false }`
[INFO] running `Command { std: "docker" "rm" "-f" "28576eb9117c7db8845fc790f4187a943ac98201789267df288fe1f015b0bcab", kill_on_drop: false }`
[INFO] [stdout] 28576eb9117c7db8845fc790f4187a943ac98201789267df288fe1f015b0bcab
