ccsb-scripps/AutoDock-GPU issues and pull requests

#165 - Omp offload

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

#164 - Problem with PATHs resolution

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

#164 - Problem with PATHs resolution

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

#163 - README points to wiki compilation instructions

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

#163 - README points to wiki compilation instructions

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

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

Issue - State: closed - Opened by eneas77 almost 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 almost 3 years ago - 1 comment

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

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

#160 - Added more error checks to OpenCL setup

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

#160 - Added more error checks to OpenCL setup

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

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

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

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

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

#158 - cuda.h no such file

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

#158 - cuda.h no such file

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

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

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

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

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

#156 - GpuData.h unavailable

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

#156 - GpuData.h unavailable

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

#155 - energy decomposition of individual terms

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

#154 - Readme helped. thanks !

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

#154 - Readme helped. thanks !

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

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

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

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

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

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

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

#151 - Cuda optimizations and other loose ends

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

#151 - Cuda optimizations and other loose ends

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

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

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

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

Issue - State: closed - Opened by matiaszunigabustos about 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 about 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 about 3 years ago - 3 comments
Labels: compilation

#148 - AutoDock Zn forcefield

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

#148 - AutoDock Zn forcefield

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

#141 - Organize command line arguments by topic in README

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

#140 - Error while performing autodock

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

#140 - Error while performing autodock

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

#139 - Major feature updates and code optimizations

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

#139 - Major feature updates and code optimizations

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

#134 - Unable to complie

Issue - State: closed - Opened by kimlabSchatterjee over 3 years ago - 4 comments
Labels: compilation

#134 - Unable to complie

Issue - State: closed - Opened by kimlabSchatterjee over 3 years ago - 4 comments
Labels: compilation

#126 - Random Seed

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

#126 - Random Seed

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

#120 - Unable to compile

Issue - State: closed - Opened by parazue over 3 years ago - 2 comments
Labels: compilation

#120 - Unable to compile

Issue - State: closed - Opened by parazue over 3 years ago - 2 comments
Labels: compilation

#119 - CUDA_VISIBLE_DEVICES not being used to set device number

Issue - State: closed - Opened by abazabaaa over 3 years ago - 21 comments

#119 - CUDA_VISIBLE_DEVICES not being used to set device number

Issue - State: closed - Opened by abazabaaa over 3 years ago - 21 comments

#115 - Scripts to process the results of batch docking

Issue - State: closed - Opened by alchemist-coder over 3 years ago - 7 comments

#110 - Continuous Integration via Travis

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

#110 - Continuous Integration via Travis

Pull Request - State: open - Opened by L30nardoSV almost 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 over 4 years ago - 14 comments
Labels: documentation, enhancement, good first issue, compilation

#80 - Unable to compile

Issue - State: closed - Opened by debanjansen48 over 4 years ago - 14 comments
Labels: documentation, enhancement, good first issue, compilation

#66 - multi-gpu support?

Issue - State: closed - Opened by programmab1e almost 5 years ago - 4 comments
Labels: Platform Support

#66 - multi-gpu support?

Issue - State: closed - Opened by programmab1e almost 5 years ago - 4 comments
Labels: Platform Support

#19 - Add option equivalent to AutoDock epdb

Issue - State: closed - Opened by L30nardoSV over 5 years ago - 7 comments
Labels: enhancement

#19 - Add option equivalent to AutoDock epdb

Issue - State: closed - Opened by L30nardoSV over 5 years ago - 7 comments
Labels: enhancement

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