HanatoK
HanatoK
Sometimes if I get a grad file like https://gist.github.com/HanatoK/cc03687d55caa6c9a730a3a01ef1de06, then it is not able to integrate by `abf_integrate`. The error message is: ``` ERROR: wrong coordinates in gradient file Expected...
This commit add a dialog to collect the log, which can be triggered in the help menu. Also the format of logging in BFEEGromacs is improved to show the line...
I think the optimal rotation code path can still be optimized further as follows: 1. Use rotation matrix instead of quaternion to rotate the vectors. This could make the rotation...
In the following simple example, the destructors `~Main()` and `~Elements()` are never called, and I found no way to call them manually in the documentation. `simplemax.cpp`: ```c++ #include "simplemax.decl.h" #include...
I encountered this error when I ran `python3 ./main_work.py`: ``` Traceback (most recent call last): File "./config.py", line 61, in get_index_list_with_selection_statement('../resources/alanine_dipeptide.pdb', 'name C or name CH3 or name CA or...
The code is at https://godbolt.org/z/KvjecnTe3. The code can be compiled if switching to clang 13.0.1, but gcc 11.2 or the trunk version fails. Interestingly, if I comment out line 22...
Well, I believe that no one would really like this PR. This PR uses a lot of hacks and workarounds in the backend to achieve reusable CVCs in SMP with...
The test code can be found in https://github.com/HanatoK/Intel_Compiler_2019_bug_test, which should use the same algorithm as Colvars. However, even if I use Eigen3 or `math_eigen_impl.h`, the calculations are consistently wrong for...
I am using the following command to build Charm++: ``` ./build charm++ multicore-linux-x86_64 --with-production -j4 -g -fsanitize=address ``` but the compilation fails due to the following errors (it is too...
David Clark from NVIDIA is working on extending the GPU-resident code to multiple nodes. He has proposed to refactor and unify the reductions of energies and virials in NAMD, as...