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Allow using COM of previous step as PBC reference
[alexxy/gromacs.git]
/
src
/
2018-10-03
Magnus Lundborg
Allow using COM of previous step as PBC reference
tree
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commitdiff
2018-10-03
Mark Abraham
Add end-to-end tests of energy minimization
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commitdiff
2018-10-03
Paul Bauer
Disable GMXAPI when only building mdrun
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commitdiff
2018-10-03
M. Eric Irrgang
Add gmxapi::Context.
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commitdiff
2018-10-03
M. Eric Irrgang
Combine private sections of Mdrunner definition.
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commitdiff
2018-10-03
Mark Abraham
Basic modernization of md5 handling
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commitdiff
2018-10-03
M. Eric Irrgang
Move mdrun mainFunction to client code.
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commitdiff
2018-10-03
M. Eric Irrgang
Add test data for gmxapi.
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commitdiff
2018-10-03
M. Eric Irrgang
Add gmxapi exceptions.
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commitdiff
2018-10-03
Berk Hess
Remove unnecessary clearing in gmxcpp
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commitdiff
2018-10-03
Berk Hess
Convert gmx_cpp to C++
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commitdiff
2018-10-02
Paul Bauer
Fix include formatting in gmxapi
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commitdiff
2018-10-02
M. Eric Irrgang
Add gmxapi::Status.
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commitdiff
2018-10-02
Roland Schulz
Use subgroup shuffle for reduction
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commitdiff
2018-10-02
Berk Hess
Update DD cutoffs for update groups
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commitdiff
2018-10-02
Mark Abraham
Reduce mdrun tests using group scheme
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commitdiff
2018-10-02
Roland Schulz
Narrow scope of ICC compiler work-around
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commitdiff
2018-10-01
Mark Abraham
Fix gcc-8 warnings about strings
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commitdiff
2018-10-01
Paul Bauer
Change get_atom_index to return int
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commitdiff
2018-10-01
Mark Abraham
Tests for md5 computation on open files
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commitdiff
2018-09-30
Berk Hess
Correct update group angle param type
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commitdiff
2018-09-30
Bernhard M. Wiedemann
Do not gather CPU, user and host info about the build...
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commitdiff
2018-09-29
Mark Abraham
Remove NVML support
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commitdiff
2018-09-29
Szilárd Páll
Fix constraints cycle counting
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commitdiff
2018-09-29
Berk Hess
Refactoring in calc_verletbuf.cpp
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commitdiff
2018-09-29
Mark Abraham
Stop ICC ICE
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commitdiff
2018-09-29
Berk Hess
Add UpdateGroupsCog to DD
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commitdiff
2018-09-28
Mark Abraham
Use more default initialization of mdrun structs
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commitdiff
2018-09-28
Mark Abraham
Make some symbols in gmxpre-config.h always defined
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commitdiff
2018-09-27
Roland Schulz
Recognize Intel GPU as compatible
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commitdiff
2018-09-27
Berk Hess
Move maxReferenceTemperature() to inputrec
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commitdiff
2018-09-27
Berk Hess
Improve update group radii
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commitdiff
2018-09-27
Berk Hess
Reorganize RVec scaling functions
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commitdiff
2018-09-27
Kevin Boyd
Reduce preprocessor dependency in resourcedivision.cpp
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commitdiff
2018-09-26
Pascal Merz
(Re-)fix typo in DD load balancing printing
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commitdiff
2018-09-26
Berk Hess
Extract settle test water coordinates
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commitdiff
2018-09-26
Magnus Lundborg
Added pullCheckPbcWithinGroup() to check one group
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commitdiff
2018-09-26
Mark Abraham
Clarify distinct paths for mdrun log file handling
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commitdiff
2018-09-26
Berk Hess
Support atom groups in nbnxn_search
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commitdiff
2018-09-25
M. Eric Irrgang
Allow explicit reset of simulation stop condition.
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commitdiff
2018-09-25
Berk Hess
Add UpdateGroupsCog class
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commitdiff
2018-09-25
Magnus Lundborg
Add margin as input to pullGroupObeysPbcRestrictions
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commitdiff
2018-09-25
Pascal Merz
Remove obsolete braces in do_md()
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commitdiff
2018-09-25
Pascal Merz
Remove rerun from do_md
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commitdiff
2018-09-25
Pascal Merz
Remove unnecessary functionality from do_rerun
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commitdiff
2018-09-25
Pascal Merz
Prepare rerun commit
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commitdiff
2018-09-24
M. Eric Irrgang
Fix gmxapi::Version test regression.
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commitdiff
2018-09-24
Berk Hess
Fix performance report when init_step!=0
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commitdiff
2018-09-23
Mark Abraham
Leak less from gromppp with cmap
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commitdiff
2018-09-23
M. Eric Irrgang
Add gmxapi::MDModule.
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commitdiff
2018-09-22
Berk Hess
Add update groups boolean to DD
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commitdiff
2018-09-22
Berk Hess
Rename DD constraint booleans
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commitdiff
2018-09-22
Berk Hess
Add update groups
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commitdiff
2018-09-21
Szilárd Páll
Bump test timeout only for OpenCL integration tests
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commitdiff
2018-09-21
Roland Schulz
Fix clang-tidy warnings for clang 7
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commitdiff
2018-09-21
Pascal Merz
Make CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS require...
tree
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commitdiff
2018-09-21
Magnus Lundborg
Fixes a bug in pull group size calculation
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commitdiff
2018-09-20
Paul Bauer
Separate methods to create localtop and t_topology
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commitdiff
2018-09-20
Paul Bauer
Always use mtop constructor
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commitdiff
2018-09-20
Berk Hess
Change pull buffers to std::vector
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commitdiff
2018-09-20
Berk Hess
Fix type bug in trilinic DD code
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commitdiff
2018-09-19
M. Eric Irrgang
Change names of gmxapi::Version functions.
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commitdiff
2018-09-19
Berk Hess
Convert gmx_cmap_t to C++
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commitdiff
2018-09-19
Berk Hess
Convert gmx_ffparams_t to C++
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commitdiff
2018-09-18
Berk Hess
Introduce extractILists helper function
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commitdiff
2018-09-18
Mark Abraham
Separated partitioning and dlb code within domdec
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commitdiff
2018-09-18
Pascal Merz
Introduce stop handler
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commitdiff
2018-09-18
Pascal Merz
Introduce checkpoint handler
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commitdiff
2018-09-18
Pascal Merz
Introduce reset handler
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commitdiff
2018-09-18
Mark Abraham
Add not_null from GSL
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commitdiff
2018-09-18
Roland Schulz
Fix bitmask printing
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commitdiff
2018-09-18
Berk Hess
Refactor ddbox handling
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commitdiff
2018-09-17
M. Eric Irrgang
Framework in which to build gmxapi.
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commitdiff
2018-09-17
Paul Bauer
Properly initialize idef in topologies
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commitdiff
2018-09-17
Berk Hess
Move ifunc stuff from idef.h to ifunc.h
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commitdiff
2018-09-17
Joe Jordan
Refactor pdb2gmx in c++ framework
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commitdiff
2018-09-17
Kevin Boyd
Added basic tests for gmx msd
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commitdiff
2018-09-17
Berk Hess
Change pointers to InteractionList to references
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commitdiff
2018-09-17
Pascal Merz
Fix typo in DD load balancing printing
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commitdiff
2018-09-16
Berk Hess
Refactoring in DD redistribute
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commitdiff
2018-09-16
Joe Jordan
Move variables around in pdb2gmx
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commitdiff
2018-09-15
Roland Schulz
Replace slave with agent
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commitdiff
2018-09-14
Berk Hess
Refactor getAtomGroupDistribution()
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commitdiff
2018-09-14
Paul Bauer
Remove LaTeX file writing from gmx check
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commitdiff
2018-09-14
M. Eric Irrgang
Rearrange mdrun/runner.h
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commitdiff
2018-09-14
Berk Hess
Change gmx_moltype_t.ilist to InteractionLists
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commitdiff
2018-09-14
Paul Bauer
Introduce gmx report-methods
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commitdiff
2018-09-14
Roland Schulz
Warn for type mismatch for gmx printf like functions 3/3
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commitdiff
2018-09-13
Roland Schulz
Remove sparc64_hpc_ace nonbonded kernels
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commitdiff
2018-09-13
Berk Hess
Add C++ version of t_ilist
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commitdiff
2018-09-13
Roland Schulz
Remove useless comments
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commitdiff
2018-09-13
Mark Abraham
Eliminate main.h
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commitdiff
2018-09-12
Roland Schulz
Warn for type mismatch for gmx printf like functions 2/3
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commitdiff
2018-09-12
Berk Hess
Convert vsite structs to C++
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commitdiff
2018-09-12
M. Eric Irrgang
Simplify add_suffix_to_output_names()
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commitdiff
2018-09-12
Roland Schulz
Remove cpluscplus ifdefs
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commitdiff
2018-09-12
Roland Schulz
Fix clang-tidy warnings for OCL
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commitdiff
2018-09-12
Berk Hess
Convert DD gmx_reverse_top_t to C++
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commitdiff
2018-09-11
Roland Schulz
Fix SSE4.1 after change to C++
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commitdiff
2018-09-11
Mark Abraham
Replace C-style library file handling with RAII approaches
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commitdiff
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