Process termination without information for AWH 2D potential calculation with transformation pull coordinate
Summary
When trying to run a AWH simulation with 2D potential and transformation pull coordinates, the simulation crashes without any further information (terminal just prints: killed).
GROMACS version
I ran this on top of the current release-2022 branch, using an ASAN build to try and find any leaks, on MacOS (Arm).
../../../../2022/build-asan/bin/gmx -quiet --version
:-) GROMACS - gmx, 2022.5-dev-20221213-aafe640054 (-:
Executable: /Users/acmnpv/gerrit/bugs/memleak/Paul/AWH/../../../../2022/build-asan/bin/gmx
Data prefix: /Users/acmnpv/gerrit/2022 (source tree)
Working dir: /Users/acmnpv/gerrit/bugs/memleak/Paul/AWH
Command line:
gmx -quiet --version
GROMACS version: 2022.5-dev-20221213-aafe640054
GIT SHA1 hash: aafe64005455c4424503e866617be759627f86b0
Precision: mixed
Memory model: 64 bit
MPI library: thread_mpi
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 128)
GPU support: disabled
SIMD instructions: ARM_NEON_ASIMD
CPU FFT library: fftw-3.3.8
GPU FFT library: none
TNG support: enabled
Hwloc support: disabled
Tracing support: disabled
C compiler: /opt/homebrew/opt/llvm/bin/clang Clang 15.0.6
C compiler flags: -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wno-missing-field-initializers -O1 -g -fsanitize=address -fno-omit-frame-pointer
C++ compiler: /opt/homebrew/opt/llvm/bin/clang++ Clang 15.0.6
C++ compiler flags: -Wall -Wextra -Wpointer-arith -Wmissing-prototypes -Wdeprecated -Wno-unused-function -Wno-reserved-identifier -Wno-missing-field-initializers -Weverything -Wno-c++98-compat -Wno-c++98-compat-pedantic -Wno-source-uses-openmp -Wno-c++17-extensions -Wno-documentation-unknown-command -Wno-covered-switch-default -Wno-switch-enum -Wno-extra-semi-stmt -Wno-weak-vtables -Wno-shadow -Wno-padded -Wno-reserved-id-macro -Wno-double-promotion -Wno-exit-time-destructors -Wno-global-constructors -Wno-documentation -Wno-format-nonliteral -Wno-used-but-marked-unused -Wno-float-equal -Wno-conditional-uninitialized -Wno-conversion -Wno-disabled-macro-expansion -Wno-unused-macros -fopenmp=libomp -O1 -g -fsanitize=address -fno-omit-frame-pointer
Steps to reproduce
Run attached TPR file in the archive Paul.zip. See https://gromacs.bioexcel.eu/t/memory-issue-with-2d-awh-and-angle/ for initial discussion
What is the current bug behavior?
Simulation gets terminated with "Killed".
What did you expect the correct behavior to be?
Simulation should run, or at least a proper error message should be printed to inform the user about the issue with their simulation setup and the error of their ways.
Possible fixes
According to the initial discussion this might be a memory leak, but I have not been able to confirm this yet.