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inDeltaGroupNJUPT/Vina-GPU-2.0 (press backspace or delete to remove)

I have installed Vina-GPU2.0 using boost 1.82.0 and CUDA 12.3 on a CENT OS 7 workstation. During the test run I faced below issue. $ ./Vina-GPU --config ./input_file_example/2bm2_config.txt ################################################################# ...
  • suniltripathi01
  • Opened 
    on Jan 13
  • #38

Hi, when I do virtual screening on large database I get this error: Vina-GPU: ./lib/main_procedure_cl.cpp:450: void main_procedure_cl(cache , const std::vector model , const precalculate , parallel_mc, ...
  • Lumaxa
  • Opened 
    on Aug 8, 2024
  • #37

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, ...
  • StephanWatkins
  • 1
  • Opened 
    on Dec 20, 2023
  • #36

My ligand is prepared using meeko_0.5. When I dock the ligand, the error appears
  • yydiao1025
  • Opened 
    on Nov 4, 2023
  • #35

Is it possible to for Vina-GPU to dock using sdf file containing multiple ligands? Thanks!
  • xavierchee
  • Opened 
    on Oct 30, 2023
  • #34

After successfully compiled and got the Vina-GPU, I followed the instruction to run: ./Vina-GPU --config ./input_file_example/2bm2_config.txt And then got the below error. Anyone encountered the same ...
  • mengruts
  • Opened 
    on Oct 24, 2023
  • #33

I moved the protein and ligand to the main directory. So if i check the directory list, i get the following: 2bm2_ligand.pdbqt Makefile Vina-GPU+.exe main 2bm2_protein.pdbqt OpenCL Vina-GPU+_K.exe test ...
  • xavierchee
  • 1
  • Opened 
    on Oct 10, 2023
  • #32

Read press error: [Errno 2] No such file or directory: ./exec/Vina-GPU/boxcenter.txt
  • MasterNingdy
  • Opened 
    on Oct 8, 2023
  • #31

I am using ubuntu 22.04 on wsl in windows11. when I followed the README instructions and finish compiling, I run the Vina-GPU generated by compiler and got this error message: ./Vina-GPU: error while loading ...
  • Panzer-vor-08
  • 1
  • Opened 
    on Sep 30, 2023
  • #30

大佬: 在3k分子对接的过程中会出现这样的问题,请问您可以解决吗,万分感谢! Vina-GPU+: ./lib/main_procedure_cl.cpp:523: void main_procedure_cl(cache , const std::vector model , const precalculate , parallel_mc, const vec , const vec , int, ...
  • liugangg
  • Opened 
    on Sep 26, 2023
  • #29
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