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Use std::vector for trotter_seq
[alexxy/gromacs.git]
/
src
/
2018-12-27
Kevin Boyd
Use std::vector for trotter_seq
tree
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commitdiff
2018-12-27
Kevin Boyd
Make all thread-mpi threads release cr structure
tree
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commitdiff
2018-12-27
Kevin Boyd
Remove unused function declarations in update.h
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commitdiff
2018-12-26
Kevin Boyd
Fix small leaks in do_md cleanup
tree
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commitdiff
2018-12-26
Christian Blau
mdspan - basic_mdspan and mdspan declaration
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commitdiff
2018-12-22
David van der Spoel
Revert "Removed t_topology from gmx msd"
tree
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commitdiff
2018-12-21
Berk Hess
Improve nbnxn cjFromCi() function
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commitdiff
2018-12-21
Kevin Boyd
Free global_stat at end of do_md
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commitdiff
2018-12-21
Kevin Boyd
Call wallcycle counter cleanup function
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commitdiff
2018-12-21
Kevin Boyd
Fix leak in legacymdrunoptions
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commitdiff
2018-12-21
Kevin Boyd
Fix small leak in forcerec
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commitdiff
2018-12-20
Christian Blau
mdspan - basic accessor policy
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commitdiff
2018-12-20
Christian Blau
mdspan - mapping for right layout
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commitdiff
2018-12-20
David van der Spoel
Removed t_topology from gmx msd
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commitdiff
2018-12-19
Paul Bauer
Merge "Merge release-2019 branch into master"
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commitdiff
2018-12-18
Szilárd Páll
Merge release-2019 branch into master
tree
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commitdiff
2018-12-18
Berk Hess
Use std::vector in LINCS
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commitdiff
2018-12-17
Szilárd Páll
Fix GMX_BUILD_OWN_FFTW_URL CMake cache entry type
tree
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commitdiff
2018-12-17
Kevin Boyd
Fix memory leaks in ns cleanup
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commitdiff
2018-12-17
Kevin Boyd
Fix memory leak at end of do_md
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commitdiff
2018-12-14
Berk Hess
Fixed nullptr derefence in LINCS error
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commitdiff
2018-12-14
Berk Hess
Fix LINCS triangle constraining with OpenMP
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commitdiff
2018-12-13
Szilárd Páll
Avoid spurious timing in bonded GPU launch subcounter
tree
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commitdiff
2018-12-12
Berk Hess
Temporary fix for OpenCL PME gather
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commitdiff
2018-12-12
Szilárd Páll
Improve DLB report/note
tree
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commitdiff
2018-12-11
Szilárd Páll
Tweak the bonded GPU energy copy/wait operations
tree
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commitdiff
2018-12-11
Berk Hess
Fix update groups with 2D/3D DLB
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commitdiff
2018-12-11
Berk Hess
Make large PME grids work on GPU
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commitdiff
2018-12-10
Paul Bauer
Use more const references in topology code
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commitdiff
2018-12-10
Paul Bauer
Disable gmxapi by default
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commitdiff
2018-12-10
Mark Abraham
Make only mdrun report process ID
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commitdiff
2018-12-10
Pascal Merz
Failproof signal conversion
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commitdiff
2018-12-06
boristim
Updates to do_dssp
tree
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commitdiff
2018-12-06
Szilárd Páll
Add Bonded GPU launch overhead cycle subcounter
tree
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commitdiff
2018-12-06
Szilárd Páll
Swap the order of GPU bonded and nonbonded launch
tree
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commitdiff
2018-12-06
Szilárd Páll
Fix conditional in nonlocal nbnxn GPU work skipping
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commitdiff
2018-12-06
Szilárd Páll
Split nbnxn input copy and kernel launch
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commitdiff
2018-12-05
Szilárd Páll
Correct thread count in the PME GPU reduction
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commitdiff
2018-12-05
David van der Spoel
Added new testing code for normal mode analysis.
tree
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commitdiff
2018-12-04
David van der Spoel
Small update to mdrun tests.
tree
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commitdiff
2018-12-04
Christian Blau
mdspan - extents of multidimensional arrays.
tree
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commitdiff
2018-12-04
David van der Spoel
Removed gmx morph
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commitdiff
2018-12-04
David van der Spoel
Removed gmx dyndom
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commitdiff
2018-12-04
David van der Spoel
Removed gmx anadock
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commitdiff
2018-12-03
Mark Abraham
Move responsibility for PME reduction to its module
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commitdiff
2018-12-03
Paul Bauer
Fix energy history reading
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commitdiff
2018-11-29
Magnus Lundborg
Make pull with COM from previous step work with MPI
tree
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commitdiff
2018-11-28
Paul Bauer
Fix gcc-8 warnings
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commitdiff
2018-11-28
Mark Abraham
Introduce GpuBonded
tree
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commitdiff
2018-11-27
Szilárd Páll
Add tweaks to support ARMPL for FFTs
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commitdiff
2018-11-26
Paul Bauer
Fix newline printing in -v output
tree
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commitdiff
2018-11-26
Berk Hess
Fix FP exception in pull code
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commitdiff
2018-11-26
Mark Abraham
Clean up initial log output
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commitdiff
2018-11-22
Mark Abraham
Introduce PpForceWorkload
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commitdiff
2018-11-22
Mark Abraham
Merge "Merge branch 'release-2019'"
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commitdiff
2018-11-22
Christian Blau
mdspan - basic infrastructure
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commitdiff
2018-11-21
David van der Spoel
Merge branch 'release-2019'
tree
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commitdiff
2018-11-21
Paul Bauer
Merge branch release-2018 into release-2019
tree
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commitdiff
2018-11-20
M. Eric Irrgang
Bump gmxapi version number for 2020 development cycle.
tree
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commitdiff
2018-11-20
Mark Abraham
Partial revert of "Fix inefficient shell minimization"
tree
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commitdiff
2018-11-20
Mark Abraham
Merge "Merge release-2019 into master"
tree
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commitdiff
2018-11-19
Joe Jordan
fix unused variable warning from gmxapi compilation
tree
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commitdiff
2018-11-19
Mark Abraham
Fix inefficient shell minimization
tree
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commitdiff
2018-11-18
David van der Spoel
Added citation for new analysis functionality.
tree
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commitdiff
2018-11-16
Roland Schulz
Merge release-2019 into master
tree
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commitdiff
2018-11-16
M. Eric Irrgang
Expand gmxapi testing to include thread-MPI.
tree
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commitdiff
2018-11-16
M. Eric Irrgang
Convert unhelpful assertion to better documentation.
tree
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commitdiff
2018-11-16
M. Eric Irrgang
Remove extraneous CMake config.
tree
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commitdiff
2018-11-16
Berk Hess
grompp now checks tau-p>=2*tau-t with NH+PR
tree
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commitdiff
2018-11-15
Mark Abraham
Fix checkpoint restart of tpr with infinite step count
tree
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commitdiff
2018-11-15
Paul Bauer
Rework GMXAPI tests
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commitdiff
2018-11-15
Mark Abraham
Relax arbitrary tolerance on rerun test
tree
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commitdiff
2018-11-14
Mark Abraham
Fix OpenCL mdrun from installed path
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commitdiff
2018-11-14
Alan Gray
Added Alan and Jon to List of Contributers
tree
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commitdiff
2018-11-14
Mark Abraham
More warning suppressions for QMMM code
tree
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commitdiff
2018-11-14
M. Eric Irrgang
Note GMXAPI CMake variables and build targets.
tree
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commitdiff
2018-11-13
Paul Bauer
Add cool quote
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commitdiff
2018-11-12
Joe Jordan
Add coolquotes
tree
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commitdiff
2018-11-11
Kevin Boyd
Add testing utility for in-place modification of input...
tree
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commitdiff
2018-11-11
Viacheslav Bolnykh
Fixing segfault in parallel MiMiC QM/MM runs
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commitdiff
2018-11-11
David van der Spoel
Fix entropy calculation in gmx anaeig
tree
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commitdiff
2018-11-09
Mark Abraham
Disabled FPE checking for non-release builds
tree
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commitdiff
2018-11-09
David van der Spoel
Change get_atom_index to allow multiple molecules.
tree
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commitdiff
2018-11-08
Paul Bauer
Give error when rerun with identical file names
tree
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commitdiff
2018-11-08
Paul Bauer
Issue fatal error if checkpoint does not suit the .tpr
tree
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commitdiff
2018-11-08
Paul Bauer
Actually fix gmx helix segmentation fault
tree
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commitdiff
2018-11-08
Berk Hess
Fix bug with DD for dims without PBC
tree
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commitdiff
2018-11-07
Mark Abraham
Suppress clang warnings about QMMM code
tree
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commitdiff
2018-11-07
Szilárd Páll
Eliminate macro that expands to variable in PME GPU
tree
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commitdiff
2018-11-07
Szilárd Páll
Ensure minimum exec width of the PME OpenCL kernels
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commitdiff
2018-11-07
Paul Bauer
Add global directory for simulation test inputs
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commitdiff
2018-11-05
Mark Abraham
Make PME OpenCL enabled only for AMD devices
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commitdiff
2018-11-05
Mark Abraham
Remove source file with no content
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commitdiff
2018-11-05
Paul Bauer
Make QM/MM code always compile
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commitdiff
2018-11-05
Alexey Shvetsov
Disable -Wno-missing-prototypes
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commitdiff
2018-11-05
Paul Bauer
Fix formatting issue
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commitdiff
2018-11-02
Mark Abraham
Quiet unused variable warnings
tree
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commitdiff
2018-11-01
Berk Hess
Fix broken update groups
tree
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commitdiff
2018-11-01
M. Eric Irrgang
Fully define symbols in restraintpotential.h
tree
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commitdiff
2018-11-01
M. Eric Irrgang
Add missing blame for restraint module files.
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commitdiff
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