Stack execution errors/ Compilation Errors

[StephanWatkins]

I am able to get Vina2.0-GPU and QuickVina2-GPU to compile, and both are able to run the test sets included. However when I run them in batch, or a single run from the batch in a shell, I get segfaults, and can not figure out why. I wondered if anyone else had the same problem, and if there was a solution?

What I have tried, setting in the batch or command shell the ulimit -s to 16, 32 MB all the way up to the max ram available, the device has 6, the PC 64 Gb

My output
$
Reading input ... done.
Setting up the scoring function ... done.
Using heuristic search_depth
Analyzing the binding site ... done.
GPU Platform: NVIDIA CUDA
GPU Device: NVIDIA GeForce RTX 2060
Using random seed: -1196833273

Build kernel 1 from source
OpenCL version: 3.0
Build kernel 2 from source
OpenCL version: 3.0
Vina-GPU: ./lib/main_procedure_cl.cpp:477: void main_procedure_cl(cache&, const std::vector&, const precalculate&, parallel_mc, const vec&, const vec&, int, std::vector<boost::ptr_vector<output_type> >&): Assertion `m.num_other_pairs() == 0' failed.
Aborted (core dumped)

The only changes to the Make file were the locations of the thread.cpp and once.cpp (thread.hpp and once.hpp) which are installed one directory lower in boost/thread/ . of coarse their the .hpp, not .cpp.

I also played on either, as it said W had hard limits in box size using 25x25x25 and 30x25x30,
The number of atoms in the lignads are around 60-70 on average however if I use 30 atom ligands it is the same, but still the test sets run.

if i run
make clean
make

all that happens is the
""Vina-GPU: ./lib/main_procedure_cl.cpp:477: void main_procedure_cl(cache&, const std::vector&, const precalculate&, parallel_mc, const vec&, const vec&, int, std::vector<boost::ptr_vector<output_type> >&): Assertion `m.num_other_pairs() == 0' failed.""

is missing in the trace and it just says Aborted (core dumped)

?

[StephanWatkins]

its the use of --flex in the input, I was unaware you could not use flexible receptor amino acids...this after trying to trace the error ten million ways...and installing boost 1.83 from source, so now the kernals run good.