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alexxy/gromacs.git
2018-04-23
Aleksei Iupinov
DeviceBuffer headers are added
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2018-04-23
Szilárd Páll
Fix icc warning in post-submit
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2018-04-21
Szilárd Páll
Add post-submit with ARM HPC Toolchain
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2018-04-21
Szilárd Páll
Tweak PME run mode checks
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2018-04-21
Paul Bauer
Convert manual from LaTeX to Markup
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2018-04-21
Paul Bauer
Second change tracking commit
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2018-04-21
Paul Bauer
Intermediate commit to track changes to manual
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2018-04-20
Szilárd Páll
Minor fix for pre-submit matrix docs
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2018-04-19
Szilárd Páll
Move the PME GPU clearing to the end of the step
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2018-04-18
Mark Abraham
Introduce gmx_used_in_debug
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2018-04-17
Viveca Lindahl
Disallow -skip values <= 0 for gmx trjconv.
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2018-04-17
Paul Bauer
Fix legacy topology memory error
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2018-04-17
Mark Abraham
Shift per-step control logic to do_md
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2018-04-17
Mark Abraham
Break apart update_constraints
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2018-04-16
Szilárd Páll
Add post-submit test with hwloc off
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2018-04-16
Berk Hess
Move natoms_mol out of gmx_molblock_t
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2018-04-16
Mark Abraham
Updated mdrun comparison infrastructure
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2018-04-13
Szilárd Páll
Use trivalue option for GMX_HWLOC
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2018-04-13
Mark Abraham
Merge branch release-2018
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2018-04-13
Mark Abraham
Clean up constraints code
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2018-04-12
Aleksei Iupinov
Make in-source OpenCL kernel path a per-module parameter
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2018-04-12
Mark Abraham
Remove use of where(), if DEBUG etc.
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2018-04-12
Aleksei Iupinov
Remove CUDA_FUNC macros from many functions in PME GPU
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2018-04-12
Aleksei Iupinov
Stop PME GPU code from compiling on non-CUDA builds
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2018-04-12
Mark Abraham
Reorganize energy evaluation for EM
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2018-04-10
Aleksei Iupinov
Prevent OpenCL timing memory leak
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2018-04-10
Viveca Lindahl
Minor text edits and fix of broken link in user guide.
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2018-04-09
Berk Hess
Convert gmx_molblock_t to C++
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2018-04-05
Mark Abraham
Simplified handling of simulation runners
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2018-04-05
Mark Abraham
Create gromacs/mdrun module and move code there
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2018-04-05
Szilárd Páll
Refactor cj preload in the nonbonded OpenCL kernels
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2018-04-04
Mark Abraham
Quiet checkpoint reading
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2018-04-04
Pascal Merz
Move checkNumberOfBondedInteractions
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2018-04-03
Berk Hess
Convert gmx_mtop_t to C++
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2018-04-03
Mark Abraham
Remove leftover mention of twin-range scheme
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2018-04-03
Mark Abraham
Merge "Merge branch release-2018"
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2018-04-03
Berk Hess
Change warninp filenm to std::string
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2018-04-03
Berk Hess
Do not calculate COM for pull group 0
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2018-03-29
Berk Hess
Move file opening out of init_pull()
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2018-03-29
Szilárd Páll
Tweak/enable icc 18 post-submit tests
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2018-03-29
Magnus Lundborg
Improved check of if only forces are computed in do_pairs()
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2018-03-29
Paul Bauer
Fix cmake Sphinx detection for versions >1.6.4
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2018-03-29
Szilárd Páll
Switch CUDA 9.0/gcc 5 test to CUDA 9.1/gcc 6
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2018-03-29
Berk Hess
Modularize pull_coord_work_t
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2018-03-28
Mark Abraham
Free more memory in grompp and mdrun
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2018-03-28
Berk Hess
Remove mols from gmx_mtop_t
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2018-03-28
Mark Abraham
Merge branch release-2018
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2018-03-27
Mark Abraham
Clarified mdp options relating to bonds
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2018-03-27
Mark Abraham
More gcc-8 fixes for POWER
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2018-03-22
Joe Jordan
minor fix to flag strings for gmx potential
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2018-03-22
Mark Abraham
Updated to prepare for 2018.2 release
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2018-03-22
Viveca Lindahl
Added cool quote.
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2018-03-21
David van der...
Renamed entropy.* to thermochemistry.*
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2018-03-21
Mark Abraham
Version 2018.1
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2018-03-21
Mark Abraham
Merge "Merge branch release-2016 into release-2018...
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2018-03-21
Mark Abraham
Update release notes for 2018.1
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2018-03-20
Mark Abraham
Merge branch release-2016 into release-2018
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2018-03-20
Vedran Miletić
Document matrix_convert function in PBC
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2018-03-20
Berk Hess
Fix gmx dump AWH formatting issue
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2018-03-20
Mark Abraham
Update use of gpu_id in Jenkins
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2018-03-20
Berk Hess
Disallow single simulation with multisim
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2018-03-20
Mark Abraham
Update use of gpu_id in Jenkins
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2018-03-20
Mark Abraham
Update use of gpu_id in Jenkins
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2018-03-20
Aleksei Iupinov
Clarify the mdrun GPU options docs
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2018-03-20
Mark Abraham
Add helper function to make a vector from an ArrayRef
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2018-03-19
Mark Abraham
Fix VSX SIMD with gcc 8
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2018-03-16
Paul Bauer
Only free topology when allocated
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2018-03-16
Aleksei Iupinov
Add a basic TPI sanity test
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2018-03-16
Aleksei Iupinov
Stop gmx_feenableexcept() from returning previous excep...
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2018-03-16
David van der...
Split off entropy calculation to separate file.
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2018-03-16
Berk Hess
Correct PMF sign error in AWH bias sharing
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2018-03-16
Berk Hess
Fix recent mdrun signaling bug
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2018-03-16
Aleksei Iupinov
Restore the lost mc_temp check in grompp
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2018-03-15
Berk Hess
Fix virial with external pull potential and MPI
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2018-03-14
Berk Hess
Improve inter-simulation signaling
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2018-03-14
Mark Abraham
Make a persistent physical node communicator
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2018-03-14
Berk Hess
Fix mdrun signalling with AWH bias sharing
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2018-03-14
Berk Hess
Fix COM pulling with external potential with #ranks>32
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2018-03-14
Berk Hess
Fix pull bug with geometry=direction-periodic
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2018-03-13
Berk Hess
Add AWH fixes to release notes
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2018-03-13
Mark Abraham
Add more const to uses of t_commrec and t_inputrec
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2018-03-13
Szilárd Páll
Require OpenCL 1.2
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2018-03-13
Berk Hess
Fix AWH ensemble checkpointing
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2018-03-13
Berk Hess
Fix AWH deconvolution when sharing a bias
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2018-03-13
Mark Abraham
Introduce constrain_shake
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2018-03-13
Szilárd Páll
Fix clang 6.0 with CUDA 9.0
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2018-03-13
Mark Abraham
Merge "Merge branch release-2018"
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2018-03-12
Szilárd Páll
Avoid icc-specific -march=core-avx2 flag with gcc/clang
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2018-03-12
Mark Abraham
Test gcc-6 and cuda-9.0
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2018-03-09
Berk Hess
Correct pdb2gmx -missing option
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2018-03-07
Berk Hess
Fix memory leak in PME
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2018-03-06
Szilárd Páll
Extend "Finding out how to run mdrun better" section
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2018-03-06
Aleksei Iupinov
Isolate PME GPU spline parameter indexing in inline...
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2018-03-06
Berk Hess
Convert t_filenm to C++
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2018-03-06
Mark Abraham
Merge branch release-2018
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2018-03-06
Mark Abraham
Fixed dvdlambda for SHAKE + FE
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2018-03-06
Berk Hess
Make multi-atom TPI reproducible
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2018-03-05
Viveca Lindahl
Add checks for non-null log file pointer in AWH
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2018-03-05
Berk Hess
Work around gcc bug with group kernel tables
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2018-03-05
Aleksei Iupinov
Stop using custom FindOpenCL.cmake, per TODO
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