Closed colin-daniels closed 4 years ago
Found it. This occurs when there is a non-translational mode with positive eigenvalue that is less than one of the translational acoustic modes. The search for suspicious modes should iterate up to t_end
, not zero_index
.
Version:
rustc 1.38.0 (625451e37 2019-09-23)
Commit: e9cc9bb8ef51865fb5a13367b9639b55d2f66685Output:
Notes
Pretty hard for me to repro this, first I had about 15 runs fail out of ~11k, then when I re-ran them from
snapshot.structure/POSCAR
I had 3 left that still kept failing. Re-running them from the initial structure seemed to fix it for the rest though.Files/Info
Since it was hard for me to reproduce, I've attached a core file (plus the executable for symbols) in case that's easier to deal with.
Backtrace
``` #0 core::option::expect_failed () at src/libcore/option.rs:1166 #1 0x0000562efa4f3828 in core::option::Option::expect (self=..., msg=...)
at /rustc/625451e376bb2e5283fc4741caa0a3e8a2ca4d54/src/libcore/option.rs:345
#2 0x0000562efa56b008 in rsp2_tasks::cmd::acoustic_search::perform_acoustic_search::{{closure}} (opt=...) at src/tasks/cmd/acoustic_search.rs:223
#3 0x0000562efa51da9c in as core::iter::traits::iterator::Iterator>::fold::{{closure}} (acc=(), elt=...)
at /rustc/625451e376bb2e5283fc4741caa0a3e8a2ca4d54/src/libcore/iter/adapters/mod.rs:622
#4 0x0000562efa6410b7 in core::iter::traits::iterator::Iterator::fold::{{closure}} (acc=(), x=...)
at /rustc/625451e376bb2e5283fc4741caa0a3e8a2ca4d54/src/libcore/iter/traits/iterator.rs:1783
#5 0x0000562efa22e47a in core::iter::traits::iterator::Iterator::try_fold (self=0x7ffc99713410, init=(), f=...)
at /rustc/625451e376bb2e5283fc4741caa0a3e8a2ca4d54/src/libcore/iter/traits/iterator.rs:1671
#6 0x0000562efa228d57 in core::iter::traits::iterator::Iterator::fold (self=..., init=(), f=...)
at /rustc/625451e376bb2e5283fc4741caa0a3e8a2ca4d54/src/libcore/iter/traits/iterator.rs:1783
#7 0x0000562efa519401 in as core::iter::traits::iterator::Iterator>::fold (self=..., init=(), g=...)
at /rustc/625451e376bb2e5283fc4741caa0a3e8a2ca4d54/src/libcore/iter/adapters/mod.rs:622
#8 0x0000562efa50efc1 in core::iter::traits::iterator::Iterator::for_each (self=..., f=...)
at /rustc/625451e376bb2e5283fc4741caa0a3e8a2ca4d54/src/libcore/iter/traits/iterator.rs:602
#9 0x0000562efa264601 in as alloc::vec::SpecExtend>::spec_extend (self=0x7ffc99713768, iterator=...)
at /rustc/625451e376bb2e5283fc4741caa0a3e8a2ca4d54/src/liballoc/vec.rs:1961
#10 0x0000562efa29026c in as alloc::vec::SpecExtend>::from_iter (iterator=...)
at /rustc/625451e376bb2e5283fc4741caa0a3e8a2ca4d54/src/liballoc/vec.rs:1944
#11 0x0000562efa2a5257 in as core::iter::traits::collect::FromIterator>::from_iter (iter=...)
at /rustc/625451e376bb2e5283fc4741caa0a3e8a2ca4d54/src/liballoc/vec.rs:1831
#12 0x0000562efa50b1b9 in core::iter::traits::iterator::Iterator::collect (self=...)
at /rustc/625451e376bb2e5283fc4741caa0a3e8a2ca4d54/src/libcore/iter/traits/iterator.rs:1464
#13 0x0000562efa5e95b7 in rsp2_tasks::cmd::acoustic_search::perform_acoustic_search (pot=..., frequencies=..., eigenvectors=0x7ffc99716420,
coords=0x7ffc99716a30, meta=..., settings=0x7ffc9971af60) at src/tasks/cmd/acoustic_search.rs:222
#14 0x0000562efa2fac20 in rsp2_tasks::cmd::relaxation::::do_ev_loop_stuff_after_diagonalization (
self=0x7ffc9971ba50, settings=0x7ffc9971af18, pot=..., meta=..., iteration=..., coords=..., freqs=0x7ffc99716408, evecs=0x7ffc99716420)
at src/tasks/cmd/relaxation.rs:162
#15 0x0000562efa2f92a2 in rsp2_tasks::cmd::relaxation::::do_main_ev_loop (self=0x7ffc9971ba50,
settings=0x7ffc9971af18, pot=..., original_coords=..., meta=..., stop_after_dynmat=false) at src/tasks/cmd/relaxation.rs:90
#16 0x0000562efa2fdba6 in rsp2_tasks::cmd::::run_relax_with_eigenvectors (self=..., on_demand=...,
settings=0x7ffc9971af18, file_format=rsp2_tasks::cmd::StructureFileType::Poscar, input=0x7ffc9971abb0, stop_after_dynmat=false)
at src/tasks/cmd/mod.rs:165
#17 0x0000562efa2dd7d8 in rsp2_tasks::entry_points::_rsp2_acgsd::{{closure}} (logfile=..., mpi_on_demand=...) at src/tasks/entry_points.rs:354
#18 0x0000562efa2dba83 in rsp2_tasks::entry_points::wrap_main::{{closure}}::{{closure}} () at src/tasks/entry_points.rs:55
#19 0x0000562efa2dbc25 in rsp2_tasks::entry_points::wrap_main::{{closure}} (on_demand=...) at src/tasks/entry_points.rs:47
#20 0x0000562efa2dbf66 in rsp2_tasks::entry_points::wrap_main_with_lammps_on_demand::{{closure}}::{{closure}} (on_demand=...)
at src/tasks/entry_points.rs:103
#21 0x0000562efa425066 in rsp2_lammps_wrap::LammpsOnDemand::install::{{closure}} (on_demand=...) at /home/daniec4/build/rsp2/src/io/lammps/lib.rs:532
#22 0x0000562efa534854 in rsp2_lammps_wrap::low_level::mpi_helper::MpiOnDemand::install::{{closure}} (root=...)
at /home/daniec4/build/rsp2/src/io/lammps/low_level/mpi_helper.rs:134
#23 0x0000562efa53458a in rsp2_lammps_wrap::low_level::mpi_helper::with_default_root (continuation=...)
at /home/daniec4/build/rsp2/src/io/lammps/low_level/mpi_helper.rs:212
#24 0x0000562efa534702 in rsp2_lammps_wrap::low_level::mpi_helper::MpiOnDemand::install (dispatch=...,
func=) at /home/daniec4/build/rsp2/src/io/lammps/low_level/mpi_helper.rs:131
#25 0x0000562efa424fed in rsp2_lammps_wrap::LammpsOnDemand::install (continuation=...) at /home/daniec4/build/rsp2/src/io/lammps/lib.rs:530
#26 0x0000562efa2dbf96 in rsp2_tasks::entry_points::wrap_main_with_lammps_on_demand::{{closure}} () at src/tasks/entry_points.rs:103
#27 0x0000562efa600098 in std::panicking::try::do_call (data=0x7ffc9971c0b0 "p\304q\231\374\177\000")
at /rustc/625451e376bb2e5283fc4741caa0a3e8a2ca4d54/src/libstd/panicking.rs:296
#28 0x0000562efb51473a in __rust_maybe_catch_panic () at src/libpanic_unwind/lib.rs:80
#29 0x0000562efa5f80b3 in std::panicking::try (f=...) at /rustc/625451e376bb2e5283fc4741caa0a3e8a2ca4d54/src/libstd/panicking.rs:275
#30 0x0000562efa5d7899 in std::panic::catch_unwind (f=...) at /rustc/625451e376bb2e5283fc4741caa0a3e8a2ca4d54/src/libstd/panic.rs:394
#31 0x0000562efa534a2c in rsp2_lammps_wrap::low_level::mpi_helper::with_mpi_abort_on_unwind::{{closure}} (root=...)
at /home/daniec4/build/rsp2/src/io/lammps/low_level/mpi_helper.rs:190
#32 0x0000562efa53468a in rsp2_lammps_wrap::low_level::mpi_helper::with_default_root (continuation=...)
at /home/daniec4/build/rsp2/src/io/lammps/low_level/mpi_helper.rs:212
#33 0x0000562efa5349f6 in rsp2_lammps_wrap::low_level::mpi_helper::with_mpi_abort_on_unwind (func=...)
at /home/daniec4/build/rsp2/src/io/lammps/low_level/mpi_helper.rs:189
#34 0x0000562efa424f86 in rsp2_lammps_wrap::LammpsOnDemand::with_mpi_abort_on_unwind (func=...) at /home/daniec4/build/rsp2/src/io/lammps/lib.rs:541
#35 0x0000562efa2dbd85 in rsp2_tasks::entry_points::wrap_main_with_lammps_on_demand (continuation=...) at src/tasks/entry_points.rs:102
#36 0x0000562efa2db3cf in rsp2_tasks::entry_points::wrap_main (version=..., main=...) at src/tasks/entry_points.rs:45
#37 0x0000562efa221680 in rsp2_tasks::entry_points::_rsp2_acgsd (stop_after_dynmat=false, bin_name=..., version=...) at src/tasks/entry_points.rs:336
#38 0x0000562efa221626 in rsp2_tasks::entry_points::rsp2 (bin_name=..., version=...) at src/tasks/entry_points.rs:322
#39 0x0000562efa21f51a in rsp2::main () at src/binary-shims/rsp2.rs:4
```