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Add C++ version of t_ilist
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
sim_util.cpp
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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2018-04-16
Berk Hess
Move natoms_mol out of gmx_molblock_t
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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
Stop PME GPU code from compiling on non-CUDA builds
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2018-04-03
Berk Hess
Convert gmx_mtop_t to C++
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2018-03-28
Mark Abraham
Merge branch release-2018
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2018-03-20
Mark Abraham
Merge branch release-2016 into release-2018
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2018-03-13
Mark Abraham
Add more const to uses of t_commrec and t_inputrec
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2018-03-06
Mark Abraham
Merge branch release-2018
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2018-02-28
Mark Abraham
Reorganized constraint code
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2018-02-27
Aleksei Iupinov
Merge branch 'release-2018'
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2018-02-16
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-16
Mark Abraham
Merge branch release-2018 into master
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2018-02-14
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-13
Mark Abraham
Separate multisim from commrec
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2018-02-09
Mark Abraham
Merge branch release-2018
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2018-02-08
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-08
Mark Abraham
Merge "Merge branch 'release-2018' into master"
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2018-02-08
Aleksei Iupinov
Merge branch 'release-2018' into master
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2018-02-07
Prashanth Kanduri
Cleaning up do_force_cutsVERLET function from wallcycle...
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2018-01-24
Mark Abraham
Remove gmx_inline
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2018-01-23
Mark Abraham
Remove support for implicit solvation
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2018-01-19
Aleksei Iupinov
Merge branch 'release-2018' into master
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2018-01-17
Aleksei Iupinov
Merge branch 'release-2018' into master
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2018-01-16
Roland Schulz
Merge release-2018 into master
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2018-01-09
Mark Abraham
Merge branch release-2016 into release-2018
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2018-01-04
Mark Abraham
Merge branch release-2018
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2017-12-22
Mark Abraham
Merge branch release-2016 into release-2018
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2017-12-21
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-12-20
Mark Abraham
Merge "Merge branch release-2016 into release-2018...
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2017-12-20
Mark Abraham
Merge branch release-2016 into release-2018
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2017-12-14
Mark Abraham
Avoid confusing message at end of non-dynamical runs
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2017-12-14
Mark Abraham
Merge "Merge branch release-2016 into release-2018...
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2017-12-12
Berk Hess
Check for large energy at first step
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2017-12-12
Mark Abraham
Merge branch release-2016 into release-2018
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2017-12-06
Szilárd Páll
Implement alternating GPU wait
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2017-12-04
Mark Abraham
Merge branch release-2016 into release-2018
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2017-11-28
Szilárd Páll
Separate local GPU NB wait from emulation launch
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2017-11-28
Szilárd Páll
Refactor GPU rolling prune launch
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2017-11-24
Aleksei Iupinov
Do not call mixed CPU+GPU PME mode "Hybrid"
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2017-11-23
Szilárd Páll
Move GPU FFT/gather launch after GPU nonbondeds
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2017-11-21
Mark Abraham
Use much less PaddedRVecVector and more ArrayRef of...
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2017-11-19
Viveca Lindahl
Add AWH biasing module + tests
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2017-11-17
Mark Abraham
Improve handling of PME GPU force buffer
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2017-11-07
Szilárd Páll
Add wallcycle timer for the PME GPU F reduction
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2017-11-03
Mark Abraham
Merge "Merge branch release-2016"
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2017-11-02
Aleksei Iupinov
Replace math.h by cmath includes in cpp files
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2017-11-02
Mark Abraham
Merge branch release-2016
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2017-11-01
Aleksei Iupinov
Fix erroneous PME GPU "step" namings
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2017-10-27
Aleksei Iupinov
Replace a few asserts with GMX_ASSERT's
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2017-10-26
Szilárd Páll
Reorganize PME GPU launch
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2017-10-24
Aleksei Iupinov
Move commrec duty checking into simple getters
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2017-10-22
Aleksei Iupinov
Change PME GPU gather reduction argument from boolean...
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2017-10-21
Berk Hess
Merge "Merge branch release-2016"
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2017-10-21
Aleksei Iupinov
Add calls to the PME GPU stages
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2017-10-20
Mark Abraham
Merge branch release-2016
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2017-10-16
Mark Abraham
Merge branch release-2016
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2017-10-13
Roland Schulz
Replace all ConstArrayRef with ArrayRef<const T>
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2017-10-12
Berk Hess
Simplify virial handling
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2017-10-09
Aleksei Iupinov
PME GPU/CUDA data framework.
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2017-10-06
Berk Hess
Improve PaddedRVecVector resizing
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2017-10-05
Szilárd Páll
Refactor scaled box handling for PME/Ewald
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2017-10-05
Mark Abraham
Continue removing -nb gpu_cpu
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biod.pnpi.spb.ru / alexxy / gromacs.git / history