[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] 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[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 - <::print::DisplayBacktrace as core[df12db4294e9bfd3]::fmt::Display>::fmt [INFO] [stdout] 1: 0x58da62c365ba - core[df12db4294e9bfd3]::fmt::write [INFO] [stdout] 2: 0x58da62c2211c - 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::::{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:: [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 - >::call_once [INFO] [stdout] 15: 0x58da62953f0b - test[9d35eded1c95d3be]::__rust_begin_short_backtrace::, 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:: [INFO] [stdout] 18: 0x58da629646d2 - ::{closure#1} as core[df12db4294e9bfd3]::ops::function::FnOnce<()>>::call_once::{shim:vtable#0} [INFO] [stdout] 19: 0x58da62c1c2b9 - ::new::thread_start [INFO] [stdout] 20: 0x7799faab4dfa - [INFO] [stdout] 21: 0x7799fab483d4 - clone [INFO] [stdout] 22: 0x0 - [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 - <::print::DisplayBacktrace as core[df12db4294e9bfd3]::fmt::Display>::fmt [INFO] [stdout] 1: 0x58da62c365ba - core[df12db4294e9bfd3]::fmt::write [INFO] [stdout] 2: 0x58da62c2211c - 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::::{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:: [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 - >::call_once [INFO] [stdout] 15: 0x58da62953f0b - test[9d35eded1c95d3be]::__rust_begin_short_backtrace::, 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:: [INFO] [stdout] 18: 0x58da629646d2 - ::{closure#1} as core[df12db4294e9bfd3]::ops::function::FnOnce<()>>::call_once::{shim:vtable#0} [INFO] [stdout] 19: 0x58da62c1c2b9 - ::new::thread_start [INFO] [stdout] 20: 0x7799faab4dfa - [INFO] [stdout] 21: 0x7799fab483d4 - clone [INFO] [stdout] 22: 0x0 - [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 - <::print::DisplayBacktrace as core[df12db4294e9bfd3]::fmt::Display>::fmt [INFO] [stdout] 1: 0x58da62c365ba - core[df12db4294e9bfd3]::fmt::write [INFO] [stdout] 2: 0x58da62c2211c - 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::::{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:: [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 - >::call_once [INFO] [stdout] 15: 0x58da62953f0b - test[9d35eded1c95d3be]::__rust_begin_short_backtrace::, 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:: [INFO] [stdout] 18: 0x58da629646d2 - ::{closure#1} as core[df12db4294e9bfd3]::ops::function::FnOnce<()>>::call_once::{shim:vtable#0} [INFO] [stdout] 19: 0x58da62c1c2b9 - ::new::thread_start [INFO] [stdout] 20: 0x7799faab4dfa - [INFO] [stdout] 21: 0x7799fab483d4 - clone [INFO] [stdout] 22: 0x0 - [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 - <::print::DisplayBacktrace as core[df12db4294e9bfd3]::fmt::Display>::fmt [INFO] [stdout] 1: 0x58da62c365ba - core[df12db4294e9bfd3]::fmt::write [INFO] [stdout] 2: 0x58da62c2211c - 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::::{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:: [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 - >::call_once [INFO] [stdout] 15: 0x58da62953f0b - test[9d35eded1c95d3be]::__rust_begin_short_backtrace::, 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:: [INFO] [stdout] 18: 0x58da629646d2 - ::{closure#1} as core[df12db4294e9bfd3]::ops::function::FnOnce<()>>::call_once::{shim:vtable#0} [INFO] [stdout] 19: 0x58da62c1c2b9 - ::new::thread_start [INFO] [stdout] 20: 0x7799faab4dfa - [INFO] [stdout] 21: 0x7799fab483d4 - clone [INFO] [stdout] 22: 0x0 - [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 - <::print::DisplayBacktrace as core[df12db4294e9bfd3]::fmt::Display>::fmt [INFO] [stdout] 1: 0x58da62c365ba - core[df12db4294e9bfd3]::fmt::write [INFO] [stdout] 2: 0x58da62c2211c - 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::::{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:: [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 - >::call_once [INFO] [stdout] 15: 0x58da62953f0b - test[9d35eded1c95d3be]::__rust_begin_short_backtrace::, 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:: [INFO] [stdout] 18: 0x58da629646d2 - ::{closure#1} as core[df12db4294e9bfd3]::ops::function::FnOnce<()>>::call_once::{shim:vtable#0} [INFO] [stdout] 19: 0x58da62c1c2b9 - ::new::thread_start [INFO] [stdout] 20: 0x7799faab4dfa - [INFO] [stdout] 21: 0x7799fab483d4 - clone [INFO] [stdout] 22: 0x0 - [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 - <::print::DisplayBacktrace as core[df12db4294e9bfd3]::fmt::Display>::fmt [INFO] [stdout] 1: 0x58da62c365ba - core[df12db4294e9bfd3]::fmt::write [INFO] [stdout] 2: 0x58da62c2211c - 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::::{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:: [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 - >::call_once [INFO] [stdout] 15: 0x58da62953f0b - test[9d35eded1c95d3be]::__rust_begin_short_backtrace::, 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:: [INFO] [stdout] 18: 0x58da629646d2 - ::{closure#1} as core[df12db4294e9bfd3]::ops::function::FnOnce<()>>::call_once::{shim:vtable#0} [INFO] [stdout] 19: 0x58da62c1c2b9 - ::new::thread_start [INFO] [stdout] 20: 0x7799faab4dfa - [INFO] [stdout] 21: 0x7799fab483d4 - clone [INFO] [stdout] 22: 0x0 - [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 - <::print::DisplayBacktrace as core[df12db4294e9bfd3]::fmt::Display>::fmt [INFO] [stdout] 1: 0x58da62c365ba - core[df12db4294e9bfd3]::fmt::write [INFO] [stdout] 2: 0x58da62c2211c - 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::::{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:: [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 - >::call_once [INFO] [stdout] 15: 0x58da62953f0b - test[9d35eded1c95d3be]::__rust_begin_short_backtrace::, 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:: [INFO] [stdout] 18: 0x58da629646d2 - ::{closure#1} as core[df12db4294e9bfd3]::ops::function::FnOnce<()>>::call_once::{shim:vtable#0} [INFO] [stdout] 19: 0x58da62c1c2b9 - ::new::thread_start [INFO] [stdout] 20: 0x7799faab4dfa - [INFO] [stdout] 21: 0x7799fab483d4 - clone [INFO] [stdout] 22: 0x0 - [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