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Eliminate mdlib/mdrun.h
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
sim_util.cpp
2019-03-06
Mark Abraham
Eliminate mdlib/mdrun.h
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2019-03-04
Paul Bauer
Merge "Merge branch release-2019"
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2019-03-02
Szilárd Páll
Encapsulate force output setup in do_force_*
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2019-03-02
Mark Abraham
Merge branch release-2019
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2019-03-01
Szilárd Páll
Clarify force buffer setup code in do_force
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2019-02-28
Berk Hess
Use unique_ptr in nonbonded_verlet_t
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2019-02-27
Berk Hess
Collect dispersion correction code
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2019-02-26
Prashanth Kanduri
Moving finish_run(...) to runner.cpp
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2019-02-25
Prashanth Kanduri
Moving do_pbc_mtop(...) functions to pbcutils from...
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2019-02-25
Mark Abraham
Move code out of sim_util.cpp
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2019-02-23
Berk Hess
Move all nbnxm pruning details into module
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2019-02-23
Berk Hess
Hide internals of nbnxm parlist
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2019-02-21
Berk Hess
Move free-energy kernel dispatch into nbnxm module
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2019-02-21
Berk Hess
Clean up nbnxm enums
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2019-02-21
Berk Hess
Simplify make_pairlist() call signature
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2019-02-20
Berk Hess
Add havePPDomainDecomposition()
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2019-02-20
Paul Bauer
Merge "Merge branch 'release-2019' into master"
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2019-02-20
Berk Hess
Refactor DLB region handling
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2019-02-20
Paul Bauer
Merge branch 'release-2019' into master
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2019-02-17
Berk Hess
Use enum class for nbnxm locality
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2019-02-17
Berk Hess
Move nbnxm details from sim_util.cpp to module
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2019-02-16
Berk Hess
Move nbnxn files to nbnxm directory
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2019-02-13
Mark Abraham
Make EnergyOutput wrapper class
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2019-02-04
Roland Schulz
Rename all source files from - to _ for consistency.
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2019-02-02
Roland Schulz
Renamed listed-forces to listed_forces
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2019-01-30
Mark Abraham
Merge remote branch release-2018 into release-2019
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2019-01-30
Szilárd Páll
Fix double-increment of GPU NB launch subcounter
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2019-01-23
Roland Schulz
Merge release-2019 into master
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2019-01-23
Roland Schulz
Merge release-2018 into release-2019
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2019-01-22
Berk Hess
Convert NbnxnPairlistGpu to C++
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2019-01-22
Mark Abraham
Remove init_md and improve init_em
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2019-01-21
Mark Abraham
Clean up initialize_lambdas
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2019-01-21
Kevin Boyd
Convert gmx_update_t to C++
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2019-01-07
Mark Abraham
Finish removing group-scheme all-vs-all support
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2019-01-06
Kevin Boyd
Convert t_vcm to C++, plugging a memory leak
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2019-01-04
Berk Hess
Split nbnxn pairlist types for CPU and GPU
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2018-12-31
Paul Bauer
Merge branch release-2018 into release-2019
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2018-12-19
Paul Bauer
Merge "Merge release-2019 branch into master"
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2018-12-18
Szilárd Páll
Merge release-2019 branch into master
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2018-12-17
Paul Bauer
Merge branch release-2018 into release-2019
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2018-12-13
Szilárd Páll
Avoid spurious timing in bonded GPU launch subcounter
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2018-12-11
Szilárd Páll
Tweak the bonded GPU energy copy/wait operations
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2018-12-06
Szilárd Páll
Add Bonded GPU launch overhead cycle subcounter
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2018-12-06
Szilárd Páll
Swap the order of GPU bonded and nonbonded launch
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2018-12-06
Szilárd Páll
Fix conditional in nonlocal nbnxn GPU work skipping
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2018-12-06
Szilárd Páll
Split nbnxn input copy and kernel launch
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2018-12-03
Mark Abraham
Move responsibility for PME reduction to its module
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2018-11-28
Mark Abraham
Introduce GpuBonded
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2018-11-26
Paul Bauer
Fix newline printing in -v output
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2018-11-22
Mark Abraham
Introduce PpForceWorkload
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2018-11-21
Paul Bauer
Merge branch release-2018 into release-2019
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2018-11-20
Mark Abraham
Merge "Merge release-2019 into master"
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2018-11-16
Roland Schulz
Merge release-2019 into master
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2018-10-31
Jonathan Vincent
Add CUDA bonded kernels
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2018-10-26
Mark Abraham
Merge branch release-2018 into release-2019
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2018-10-25
Mark Abraham
Introduce ArrayRefWithPadding
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2018-10-21
Berk Hess
Fix mdrun start/end time print
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2018-10-12
Berk Hess
Implement assigning bondeds to the GPU
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2018-10-08
Mark Abraham
Implement PaddedVector
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2018-10-01
Mark Abraham
Fix gcc-8 warnings about strings
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2018-09-29
Berk Hess
Add UpdateGroupsCog to DD
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2018-09-25
Pascal Merz
Remove unnecessary functionality from do_rerun
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2018-09-18
Mark Abraham
Separated partitioning and dlb code within domdec
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2018-09-13
Berk Hess
Add C++ version of t_ilist
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2018-09-12
Roland Schulz
Warn for type mismatch for gmx printf like functions 2/3
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2018-09-11
Pascal Merz
Added trivial const qualifiers
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2018-09-11
Pascal Merz
Initialize total_vir and pres in init_md
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2018-08-30
Christian Blau
Store essential dynamics parameters as vectors instead...
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2018-08-29
Mark Abraham
Merge branch release-2018
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2018-08-29
Berk Hess
Refactor wall potential calculation
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2018-08-24
Mark Abraham
Merge branch release-2018
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2018-08-22
Mark Abraham
Fix handling of counter resets
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2018-08-18
Roland Schulz
readability-implicit-bool-conversion 2/2
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2018-08-18
Roland Schulz
readability-implicit-bool-conversion 1/2
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2018-08-18
Roland Schulz
clang-tidy modernize
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2018-08-13
Roland Schulz
Remove cppcheck
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2018-08-08
Roland Schulz
Fix part of old-style casting
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2018-08-08
Roland Schulz
Remove gmx custom fixed int (e.g. gmx_int64_t) types
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2018-08-05
Mark Abraham
Reform enforced rotation working data
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2018-07-16
Roland Schulz
Enable debug FP exceptions without TPI, not with TPI
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2018-07-04
Roland Schulz
Merge release-2018 into master
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2018-07-04
Roland Schulz
Enable more warnings for Clang 6
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2018-07-01
Roland Schulz
clang-tidy: readability-non-const-parameter (2/2)
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2018-06-29
Roland Schulz
clang-tidy: readibility redundant
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2018-06-28
Roland Schulz
clang-tidy: performance-type-promotion-in-math-fn
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2018-06-27
Berk Hess
Partial conversion of gmx_domdec_comm_t to C++
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2018-06-13
Berk Hess
Partial conversion of gmx_domdec_t to C++
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2018-06-05
Mark Abraham
Make proper BoxDeformation class
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2018-06-05
Mark Abraham
Make Constraints a proper class
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2018-06-04
Mark Abraham
Update Awh initialization and lifetime management
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2018-05-25
Mark Abraham
Clean up force.h and its use
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2018-05-24
Mark Abraham
Remove bDomDec from t_forcerec
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2018-05-24
Berk Hess
Change nbs in nbv to std::unique
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2018-05-10
Carsten Kutzner
Introduce helper classes for force provider input and...
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2018-05-04
Mark Abraham
Merge "Merge branch release-2018"
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2018-05-04
Mark Abraham
More const correctness
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2018-05-03
Mark Abraham
Merge branch release-2018
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2018-04-26
Mark Abraham
Revert "Tweak PME run mode checks"
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2018-04-21
Szilárd Páll
Tweak PME run mode checks
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2018-04-19
Szilárd Páll
Move the PME GPU clearing to the end of the step
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