NaN in relaxation - Githubissues

colin-daniels commented 6 years ago

Only sometimes (?) fails, input is an all-carbon structure with high symmetry and 960 atoms. Output files are here g10.tar.gz, commit ref is 6b6a7b884fec4171b2bbb824af0b627a1f2fca74. Standard output/err is as follows:

[   0.225s][INFO] Available resources for parallelism:
[   0.225s][INFO]     MPI: 4 process(es)
[   0.225s][INFO]  OpenMP: 1 thread(s) per process (OMP_NUM_THREADS)
[   0.225s][INFO]        : 4 thread(s) in single-process tasks (RSP2_MAX_THREADS)
[   0.225s][INFO]   rayon: 4 thread(s) on the root process
[   0.228s][WARN] 'lammps-update-style: fast' is experimental (this message will not be shown again)
[   0.229s][TRACE] bond graph: intermediate supercell: [1, 1, 1], r = 1.70017
[   0.229s][TRACE] bond graph: true supercell: centered_diagonal([1, 1, 1])
[   0.317s][TRACE] Writing 'g10/initial.structure'
[   0.365s][TRACE] ============================
[   0.365s][TRACE] Begin relaxation # 1
thread 'main' panicked at 'called `Result::unwrap()` on an `Err` value: FloatIsNaN', libcore/result.rs:945:5
stack backtrace:
   0: std::sys::unix::backtrace::tracing::imp::unwind_backtrace
             at libstd/sys/unix/backtrace/tracing/gcc_s.rs:49
   1: std::sys_common::backtrace::print
             at libstd/sys_common/backtrace.rs:71
             at libstd/sys_common/backtrace.rs:59
   2: std::panicking::default_hook::{{closure}}
             at libstd/panicking.rs:211
   3: std::panicking::default_hook
             at libstd/panicking.rs:227
   4: std::panicking::rust_panic_with_hook
             at libstd/panicking.rs:511
   5: std::panicking::continue_panic_fmt
             at libstd/panicking.rs:426
   6: rust_begin_unwind
             at libstd/panicking.rs:337
   7: core::panicking::panic_fmt
             at libcore/panicking.rs:92
   8: core::result::unwrap_failed
   9: <alloc::vec::Vec<T> as alloc::vec::SpecExtend<T, I>>::from_iter
  10: rsp2_minimize::acgsd::_acgsd
  11: rsp2_minimize::acgsd::acgsd
  12: rsp2_tasks::cmd::relaxation::do_relax
  13: rsp2_tasks::cmd::<impl rsp2_tasks::cmd::trial::TrialDir>::run_relax_with_eigenvectors
  14: <rsp2_lammps_wrap::low_level::mpi_helper::MpiOnDemand<D>>::install
  15: rsp2_tasks::entry_points::wrap_main_with_lammps_on_demand
  16: rsp2_tasks::entry_points::wrap_main
  17: rsp2_tasks::entry_points::_rsp2_acgsd
  18: rsp2_tasks::entry_points::rsp2
  19: std::rt::lang_start::{{closure}}
  20: std::panicking::try::do_call
             at libstd/rt.rs:59
             at libstd/panicking.rs:310
  21: __rust_maybe_catch_panic
             at libpanic_unwind/lib.rs:105
  22: std::rt::lang_start_internal
             at libstd/panicking.rs:289
             at libstd/panic.rs:392
             at libstd/rt.rs:58
  23: main
  24: __libc_start_main
  25: _start
[   0.489s][INFO] successfully leaked tempdir at /tmp/rsp2-.fKwiFZCYsDt7

colin-daniels commented 6 years ago

Actually fails harder if you let it run it seems g10-fail2.txt (exact same inputs as before).

Edit: This time it at least properly kills the other threads, for the first crash it doesn't (or I killed them before it did).