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SSAGESproject / SSAGES

Software Suite for Advanced General Ensemble Simulations
GNU General Public License v3.0
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Segmentation fault when using ANN sampling. #9

Closed HanatoK closed 5 years ago

HanatoK commented 5 years ago

I have tried the ANN sampling with the NANMA(alanine dipeptide) system and gotten a segfault. The MD engine is GROMACS and SSAGES is the latest git version. Error log: https://gist.github.com/HanatoK/c88ff5bf68a6491172ffe2928342caf5 Input file: https://gist.github.com/HanatoK/cb67ee0917610d2a2af48efc4f937aea

mquevill commented 5 years ago

There is a chance that your build may have gotten messed up if you changed versions of GROMACS or something. I was able to run your input file with GROMACS 2018.1 (cmake .. -DGROMACS=2018.1) without encountering a segfault.

Try recompiling from clean with

cd build
make clean
make

Or, you can just delete the build directory outright and start from the beginning, including downloading GROMACS 2018.1 again, with

rm -r build
mkdir build
cd build/
cmake .. -DGROMACS=2018.1 #include other CMake flags that you need
make

If these don't fix your issues, please let me know what error messages you are still receiving and we will try to address them.

HanatoK commented 5 years ago

Thanks for your reply. I tried the same input on another machine and the ANN sampling worked. Maybe there are some issues about the CUDA or GROMACS configurations.