ccsb-scripps/AutoDock-GPU issues and pull requests

#191 - New to CentOS

Issue - State: closed - Opened by jrcodina over 2 years ago

#190 - Unknown atom type

Issue - State: closed - Opened by Teohoho over 2 years ago - 3 comments

#189 - Add grid center output in DLG file Grid parameters section.

Pull Request - State: closed - Opened by atillack almost 3 years ago - 1 comment

#188 - Manually specifying the bounding box instead of generating the affinity maps for Autodock-GPU input

Issue - State: closed - Opened by moonlightlane almost 3 years ago - 3 comments

#187 - How to use autodock-GPU for covalent docking in batch mode?

Issue - State: open - Opened by Yongrui-Wang almost 3 years ago - 3 comments

#186 - Unable to execute

Issue - State: open - Opened by parazue almost 3 years ago - 1 comment

#185 - How to choose different Docking Search Parameter Algorithms?

Issue - State: closed - Opened by Leo-T-Zang almost 3 years ago - 2 comments

#184 - Analytical rotation coefficient gradient correction

Pull Request - State: closed - Opened by atillack almost 3 years ago - 2 comments

#183 - Add support for SYCL/Data Parallel C++ (DPCPP)

Pull Request - State: open - Opened by emascarenhas almost 3 years ago

#182 - MPI parallelization across GPUs of a multi-GPU in AutoDock-GPU

Issue - State: open - Opened by vlkale almost 3 years ago - 3 comments

#182 - MPI parallelization across GPUs of a multi-GPU in AutoDock-GPU

Issue - State: open - Opened by vlkale almost 3 years ago - 3 comments

#181 - Error while running check.py file

Issue - State: closed - Opened by Datadriven1 about 3 years ago - 2 comments

#181 - Error while running check.py file

Issue - State: closed - Opened by Datadriven1 about 3 years ago - 2 comments

#180 - void SetKernelsGpuData(GpuData*) error

Issue - State: open - Opened by alfredoq about 3 years ago - 3 comments

#180 - void SetKernelsGpuData(GpuData*) error

Issue - State: open - Opened by alfredoq about 3 years ago - 3 comments

#179 - fix/Fixes contact analysis ligand xml closing tag

Pull Request - State: closed - Opened by sisco0 about 3 years ago - 1 comment

#179 - fix/Fixes contact analysis ligand xml closing tag

Pull Request - State: closed - Opened by sisco0 about 3 years ago - 1 comment

#178 - Energy score difference between dlg/xml output and stdout output

Issue - State: closed - Opened by shouti-fredchang about 3 years ago - 2 comments

#178 - Energy score difference between dlg/xml output and stdout output

Issue - State: closed - Opened by shouti-fredchang about 3 years ago - 2 comments

#177 - Astex Test files not found

Issue - State: closed - Opened by sisco0 about 3 years ago - 2 comments

#177 - Astex Test files not found

Issue - State: closed - Opened by sisco0 about 3 years ago - 2 comments

#176 - feat/Enable Github Actions CI CMake build

Pull Request - State: open - Opened by sisco0 about 3 years ago - 1 comment

#176 - feat/Enable Github Actions CI CMake build

Pull Request - State: open - Opened by sisco0 about 3 years ago - 2 comments

#175 - Mismatched tag for XML output file

Issue - State: closed - Opened by andreisfc about 3 years ago - 1 comment

#174 - feat/Added CMakeLists.txt file to the project

Pull Request - State: open - Opened by sisco0 about 3 years ago - 6 comments

#174 - feat/Added CMakeLists.txt file to the project

Pull Request - State: open - Opened by sisco0 about 3 years ago - 6 comments

#173 - Port the build system to a CMake one and integrate into Github Actions CI

Issue - State: open - Opened by sisco0 about 3 years ago - 2 comments

#173 - Port the build system to a CMake one and integrate into Github Actions CI

Issue - State: open - Opened by sisco0 about 3 years ago - 2 comments

#172 - invalid device symbol

Issue - State: open - Opened by Jianzhong2020 about 3 years ago - 10 comments

#171 - Covalent docking, flex res specification in filelist, and bugfix for more than one ligand

Pull Request - State: closed - Opened by atillack about 3 years ago - 3 comments

#170 - Regarding sampling algorithms in covalent docking

Issue - State: open - Opened by Hong-Rui about 3 years ago - 5 comments

#169 - Fixes for Apple

Pull Request - State: closed - Opened by atillack about 3 years ago - 2 comments

#169 - Fixes for Apple

Pull Request - State: closed - Opened by atillack about 3 years ago - 2 comments

#168 - clCreateKernel error -48 for gradient_minAD & gradient_minFire on Apple Silicon

Issue - State: closed - Opened by stevendbrown about 3 years ago - 10 comments

#168 - clCreateKernel error -48 for gradient_minAD & gradient_minFire on Apple Silicon

Issue - State: closed - Opened by stevendbrown about 3 years ago - 10 comments

#167 - add Boron parameters

Pull Request - State: closed - Opened by diogomart about 3 years ago - 1 comment

#167 - add Boron parameters

Pull Request - State: closed - Opened by diogomart about 3 years ago - 1 comment

#166 - automatic processing tools for map.fld file

Issue - State: open - Opened by HBioquant over 3 years ago - 1 comment

#166 - automatic processing tools for map.fld file

Issue - State: open - Opened by HBioquant over 3 years ago - 1 comment

#165 - Omp offload

Pull Request - State: open - Opened by vlkale over 3 years ago - 4 comments

#164 - Problem with PATHs resolution

Issue - State: closed - Opened by vsheg over 3 years ago - 6 comments
Labels: compilation

#164 - Problem with PATHs resolution

Issue - State: closed - Opened by vsheg over 3 years ago - 6 comments
Labels: compilation

#163 - README points to wiki compilation instructions

Pull Request - State: closed - Opened by diogomart over 3 years ago

#163 - README points to wiki compilation instructions

Pull Request - State: closed - Opened by diogomart over 3 years ago

#162 - warning: format ‘%d’ expects argument of type ‘int’

Issue - State: closed - Opened by eneas77 over 3 years ago - 11 comments
Labels: compilation

#161 - Prioritize fld file map assignments over derived type base names.

Pull Request - State: closed - Opened by atillack over 3 years ago - 1 comment

#161 - Prioritize fld file map assignments over derived type base names.

Pull Request - State: closed - Opened by atillack over 3 years ago - 1 comment

#160 - Added more error checks to OpenCL setup

Pull Request - State: closed - Opened by atillack over 3 years ago - 1 comment

#160 - Added more error checks to OpenCL setup

Pull Request - State: closed - Opened by atillack over 3 years ago - 1 comment

#159 - Final Intermolecular Energy is zero for all docked molecules

Issue - State: closed - Opened by samuelspectre over 3 years ago - 2 comments

#159 - Final Intermolecular Energy is zero for all docked molecules

Issue - State: closed - Opened by samuelspectre over 3 years ago - 2 comments

#158 - cuda.h no such file

Issue - State: closed - Opened by OscarAuAlvarez over 3 years ago - 1 comment
Labels: compilation

#158 - cuda.h no such file

Issue - State: closed - Opened by OscarAuAlvarez over 3 years ago - 1 comment
Labels: compilation

#157 - System consists of too many atoms and dpf tokens

Issue - State: closed - Opened by Professor333 over 3 years ago - 4 comments

#157 - System consists of too many atoms and dpf tokens

Issue - State: closed - Opened by Professor333 over 3 years ago - 4 comments

#156 - GpuData.h unavailable

Issue - State: closed - Opened by shutUpAndCompute over 3 years ago - 5 comments
Labels: compilation

#156 - GpuData.h unavailable

Issue - State: closed - Opened by shutUpAndCompute over 3 years ago - 5 comments
Labels: compilation

#155 - energy decomposition of individual terms

Issue - State: open - Opened by amir-tagh over 3 years ago - 2 comments

#154 - Readme helped. thanks !

Issue - State: closed - Opened by samuelspectre over 3 years ago

#154 - Readme helped. thanks !

Issue - State: closed - Opened by samuelspectre over 3 years ago

#153 - Fix for memory double freeing and wrong Cuda device in certain cases

Pull Request - State: closed - Opened by atillack over 3 years ago - 1 comment

#153 - Fix for memory double freeing and wrong Cuda device in certain cases

Pull Request - State: closed - Opened by atillack over 3 years ago - 1 comment

#152 - --devnum parsing error when using multi-GPU functionality

Issue - State: closed - Opened by Hong-Rui over 3 years ago - 4 comments
Labels: bug

#152 - --devnum parsing error when using multi-GPU functionality

Issue - State: closed - Opened by Hong-Rui over 3 years ago - 4 comments
Labels: bug

#151 - Cuda optimizations and other loose ends

Pull Request - State: closed - Opened by atillack over 3 years ago - 5 comments

#151 - Cuda optimizations and other loose ends

Pull Request - State: closed - Opened by atillack over 3 years ago - 5 comments

#150 - A receptor.maps.fld for every ligand?

Issue - State: closed - Opened by matiaszunigabustos over 3 years ago - 6 comments

#150 - A receptor.maps.fld for every ligand?

Issue - State: closed - Opened by matiaszunigabustos over 3 years ago - 6 comments

#149 - ./host/inc/performdocking.h:32:10: fatal error: cuda.h: No such file or directory

Issue - State: closed - Opened by amir-tagh over 3 years ago - 3 comments
Labels: compilation

#149 - ./host/inc/performdocking.h:32:10: fatal error: cuda.h: No such file or directory

Issue - State: closed - Opened by amir-tagh over 3 years ago - 3 comments
Labels: compilation

#148 - AutoDock Zn forcefield

Issue - State: closed - Opened by debanjansen48 over 3 years ago - 1 comment

#148 - AutoDock Zn forcefield

Issue - State: closed - Opened by debanjansen48 over 3 years ago - 1 comment

#147 - void setup_gpu_for_docking error

Issue - State: open - Opened by Vardanos over 3 years ago - 6 comments

#147 - void setup_gpu_for_docking error

Issue - State: open - Opened by Vardanos over 3 years ago - 6 comments

#146 - Assertion '0' failed. Core Dumped

Issue - State: open - Opened by kma over 3 years ago - 19 comments

#145 - unable to execute batch file operation (--filelist)

Issue - State: closed - Opened by parazue over 3 years ago - 22 comments

#145 - unable to execute batch file operation (--filelist)

Issue - State: closed - Opened by parazue over 3 years ago - 22 comments

#144 - nvcc fatal : Unsupported gpu architecture 'compute_70'/Makefile.Cuda:183: recipe for target 'kernels' failed

Issue - State: closed - Opened by amir-tagh over 3 years ago - 3 comments
Labels: compilation

#144 - nvcc fatal : Unsupported gpu architecture 'compute_70'/Makefile.Cuda:183: recipe for target 'kernels' failed

Issue - State: closed - Opened by amir-tagh over 3 years ago - 3 comments
Labels: compilation

#142 - Error: The Cl map needed for the ligand was not found in the .fld file!

Issue - State: closed - Opened by ricomnl over 3 years ago - 2 comments

#142 - Error: The Cl map needed for the ligand was not found in the .fld file!

Issue - State: closed - Opened by ricomnl over 3 years ago - 2 comments

#141 - Organize command line arguments by topic in README

Pull Request - State: closed - Opened by diogomart almost 4 years ago - 1 comment

#141 - Organize command line arguments by topic in README

Pull Request - State: closed - Opened by diogomart almost 4 years ago - 1 comment

#140 - Error while performing autodock

Issue - State: closed - Opened by PabloIriso almost 4 years ago - 3 comments

#140 - Error while performing autodock

Issue - State: closed - Opened by PabloIriso almost 4 years ago - 3 comments

#139 - Major feature updates and code optimizations

Pull Request - State: closed - Opened by atillack almost 4 years ago - 3 comments

#139 - Major feature updates and code optimizations

Pull Request - State: closed - Opened by atillack almost 4 years ago - 3 comments

#134 - Unable to complie

Issue - State: closed - Opened by kimlabSchatterjee almost 4 years ago - 4 comments
Labels: compilation

#134 - Unable to complie

Issue - State: closed - Opened by kimlabSchatterjee almost 4 years ago - 4 comments
Labels: compilation

#126 - Random Seed

Issue - State: closed - Opened by MherMatevosyan almost 4 years ago - 3 comments

#126 - Random Seed

Issue - State: closed - Opened by MherMatevosyan almost 4 years ago - 3 comments

#120 - Unable to compile

Issue - State: closed - Opened by parazue about 4 years ago - 2 comments
Labels: compilation

#120 - Unable to compile

Issue - State: closed - Opened by parazue about 4 years ago - 2 comments
Labels: compilation

#119 - CUDA_VISIBLE_DEVICES not being used to set device number

Issue - State: closed - Opened by abazabaaa about 4 years ago - 21 comments

#119 - CUDA_VISIBLE_DEVICES not being used to set device number

Issue - State: closed - Opened by abazabaaa about 4 years ago - 21 comments

#115 - Scripts to process the results of batch docking

Issue - State: closed - Opened by alchemist-coder about 4 years ago - 7 comments

#110 - Continuous Integration via Travis

Pull Request - State: open - Opened by L30nardoSV over 4 years ago - 9 comments

#110 - Continuous Integration via Travis

Pull Request - State: open - Opened by L30nardoSV over 4 years ago - 9 comments

#93 - Covalent docking?

Issue - State: closed - Opened by louetme over 4 years ago - 3 comments
Labels: enhancement

#80 - Unable to compile

Issue - State: closed - Opened by debanjansen48 almost 5 years ago - 14 comments
Labels: documentation, enhancement, good first issue, compilation

GitHub / ccsb-scripps/AutoDock-GPU issues and pull requests