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Fix grompp group handling with frozen system
[alexxy/gromacs.git]
/
src
/
2020-09-25
Berk Hess
Fix grompp group handling with frozen system
tree
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commitdiff
2020-09-17
Gilles Gouaillardet
hardware: only check RDTSCP on x86 platforms
tree
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commitdiff
2020-09-17
David van der Spoel
Add release notes
tree
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commitdiff
2020-09-16
Paul Bauer
Break off some tests from mdrun tests
tree
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commitdiff
2020-09-15
Paul Bauer
Fix missing include for MSVC build
tree
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commitdiff
2020-09-10
Gilles Gouaillardet
fix check_assign_interactions_atom()
tree
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commitdiff
2020-09-03
Alan Gray
Fix bug in Lincs GPU setup
tree
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commitdiff
2020-08-26
Mark Abraham
Permit build with CUDA 11.0
tree
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commitdiff
2020-08-07
Christian Blau
Fixed the mis-fix
tree
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commitdiff
2020-07-15
Alexey Shvetsov
Allow to compile template with gmx-lagacyapi enabled
tree
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commitdiff
2020-07-12
Christoph Junghans
CMake: add OpenMP detection to exported target
tree
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commitdiff
2020-07-11
M. Eric Irrgang
Fix libgromacs CMake target install syntax.
tree
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commitdiff
2020-07-03
Kevin Boyd
Fix segfault in gmx genrestr.
tree
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commitdiff
2020-06-26
Paul Bauer
Make DSSP default path configurable
tree
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commitdiff
2020-06-22
Berk Hess
Fix tpxio function type update table
tree
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commitdiff
2020-06-16
Artem Zhmurov
Add missing end-of-line in the GPU update assignment...
tree
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commitdiff
2020-06-12
Paul Bauer
Fix false initialization values in gmx hbond
tree
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commitdiff
2020-06-11
Paul Bauer
Fix false initialization values in gmx hbond
tree
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commitdiff
2020-06-10
Paul Bauer
Proper fix for gmx do_dssp
tree
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commitdiff
2020-06-05
Paul Bauer
Fix segmentation fault when reading energy terms
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commitdiff
2020-06-05
Artem Zhmurov
Make a error message less confusing
tree
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commitdiff
2020-05-07
Berk Hess
Avoid warning during PME tuning
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commitdiff
2020-05-05
Paul Bauer
Fix copyright
tree
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commitdiff
2020-05-04
Paul Bauer
Fix cmake error: Mixed styles of target_link_libraries...
tree
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commitdiff
2020-04-30
Mark Abraham
Fix compiler flag reporting
tree
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commitdiff
2020-04-29
Artem Zhmurov
Fix the number of steps check when checkpoint is loaded
tree
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commitdiff
2020-04-29
Mark Abraham
Baseline commit
tree
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commitdiff
2020-04-28
Roland Schulz
Add clang WA
tree
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commitdiff
2020-04-28
Roland Schulz
Fix MSVC 2019 test failures
tree
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commitdiff
2020-04-27
Artem Zhmurov
Fix the removal of COM velocity in case of GPU update
tree
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commitdiff
2020-04-27
Paul Bauer
Fix segmentation fault in do_dssp
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commitdiff
2020-04-27
Paul Bauer
Fix warning for return type
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commitdiff
2020-04-25
Mark Abraham
Move configuration of global headers
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commitdiff
2020-04-25
Paul Bauer
Fix copyright header
tree
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commitdiff
2020-04-25
Roland Schulz
Fix MSVC 2019 warnings
tree
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commitdiff
2020-04-24
Paul Bauer
Fix parallel testing
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commitdiff
2020-04-23
Mark Abraham
Fix warnings for no-mpi build
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commitdiff
2020-04-22
Paul Bauer
Copy of CI from master to 2020
tree
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commitdiff
2020-04-14
Pascal Merz
Reintroduce LJ Ewald tables
tree
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commitdiff
2020-04-08
Kevin Boyd
Fix line overrun in log file
tree
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commitdiff
2020-04-03
Pascal Merz
Fix expanded ensemble on checkpoint restarts
tree
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commitdiff
2020-04-01
Mark Abraham
Fix minor bug with tools time-unit conversions
tree
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commitdiff
2020-03-30
Mark Abraham
Set buffers appropriately so .xpm files can be read.
tree
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commitdiff
2020-03-19
Szilárd Páll
Fix DLB initial state reporting
tree
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commitdiff
2020-03-17
Berk Hess
Disable Ewald dipole correction without DD
tree
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commitdiff
2020-03-07
Christoph Junghans
cmake: use libsuffix on gmxapi as well
tree
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commitdiff
2020-03-04
Alan Gray
Fix seg fault caused by unintended GPU PME coordinate...
tree
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commitdiff
2020-03-03
Alan Gray
Allow PME coordinate send before H2D coordinate transfer
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commitdiff
2020-03-02
Berk Hess
Fix center of mass motion removal with frozen atoms
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commitdiff
2020-03-02
Artem Zhmurov
Update the message on whether update and constraints...
tree
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commitdiff
2020-03-02
Berk Hess
Fix grompp unbound atom check
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commitdiff
2020-03-02
Berk Hess
Fix nrdf with partial COMM removal
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commitdiff
2020-03-02
Berk Hess
Fix too small pairlist buffer on Intel GPUs
tree
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commitdiff
2020-03-02
Paul Bauer
Revert "Remove frozen atoms from VCM groups"
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commitdiff
2020-03-02
Paul Bauer
Remove frozen atoms from VCM groups
tree
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commitdiff
2020-02-28
Paul Bauer
Merge branch release-2019 into release-2020
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commitdiff
2020-02-28
Paul Bauer
Define all CPU NB kernels
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commitdiff
2020-02-28
Jonathan Vincent
Moves call to choose best performaing kernels to pme_gp...
tree
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commitdiff
2020-02-27
Pascal Merz
Loosen gmxapi stopsignaler test
tree
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commitdiff
2020-02-27
Pascal Merz
Use legacy code path for t_graph (modular simulator)
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commitdiff
2020-02-27
Pascal Merz
Extract and expose function to determine whether molecu...
tree
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commitdiff
2020-02-26
Pascal Merz
Fix constraint contribution to dhdl (modular simulator)
tree
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commitdiff
2020-02-26
Szilárd Páll
Avoid mdrun terminate due to GPU sanity check errors
tree
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commitdiff
2020-02-26
Pascal Merz
Fix calculation of reciprocal terms in rerun
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commitdiff
2020-02-25
Magnus Lundborg
Fix out of sync checkpoint files in simulations sharing...
tree
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commitdiff
2020-02-25
Szilárd Páll
Improve GPU update tasks assignment consistency
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commitdiff
2020-02-25
Paul Bauer
Avoid integer overflow in dispersion correction
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commitdiff
2020-02-25
Paul Bauer
Revert "Expose vsite counting"
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commitdiff
2020-02-22
David van der Spoel
Fixed bug in gmx disre due to inconsistency in input.
tree
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commitdiff
2020-02-21
Pascal Merz
Use legacy code path for NMR restraints (modular simulator)
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commitdiff
2020-02-21
Pascal Merz
Correct for skewed box in non-DD modular simulator
tree
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commitdiff
2020-02-21
Berk Hess
Add fatal error when multisim runs sharing state have...
tree
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commitdiff
2020-02-20
David van der Spoel
Fixed bug in orires code that was checking too strict.
tree
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commitdiff
2020-02-20
David van der Spoel
Fixed bug in orires code that was checking too strict.
tree
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commitdiff
2020-02-14
Pascal Merz
Expand test coverage of exact continuation tests
tree
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commitdiff
2020-02-14
Pascal Merz
Fix reading of checkpoints with Parrinello-Rahman ...
tree
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commitdiff
2020-02-14
Pascal Merz
Fix Parrinello-Rahman scaling on initial step (modular...
tree
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commitdiff
2020-02-14
Pascal Merz
Move modular simulator decision before checkpoint loading
tree
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commitdiff
2020-02-13
Pascal Merz
Fix checkNumberOfBondedInteractions bug
tree
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commitdiff
2020-02-13
Pascal Merz
Expose vsite counting
tree
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commitdiff
2020-02-11
Szilárd Páll
Fix incorrect GPU update task assignment fallback
tree
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commitdiff
2020-02-10
Szilárd Páll
Avoid (re)initializing GPU update without DD
tree
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commitdiff
2020-02-05
Alan Gray
Bug fix to avoid passing null object into cudaDestroyTe...
tree
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commitdiff
2020-02-05
Berk Hess
Actually fix PME forces with FE without perturbed q/LJ
tree
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commitdiff
2020-02-04
Berk Hess
Actually fix PME forces with FE without perturbed q/LJ
tree
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commitdiff
2020-01-24
Szilárd Páll
Fix deadlock in PP-PME balancing startup delay
tree
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commitdiff
2020-01-23
Berk Hess
Fix DD rank count prime check
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commitdiff
2020-01-23
Artem Zhmurov
Fix a couple of commas in cool quotes
tree
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commitdiff
2020-01-23
Gaurav Garg
Fix PME checks in GPU update assignment decision
tree
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commitdiff
2020-01-22
Berk Hess
Fix illegal memory access in PME communication
tree
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commitdiff
2020-01-22
Berk Hess
Clarify COMM/posres grompp note
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commitdiff
2020-01-21
Paul Bauer
Fix documentation error with doxygen >1.8.16
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commitdiff
2020-01-17
Berk Hess
Add check for shells and GPU update
tree
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commitdiff
2020-01-16
Szilárd Páll
Fix PME run mode without PME
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commitdiff
2020-01-16
Paul Bauer
Fix nightly build failure on Gitlab
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commitdiff
2020-01-15
Berk Hess
Fix multisim with parallel simulation
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commitdiff
2020-01-13
Artem Zhmurov
Report if update is running on the GPU or on the CPU
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commitdiff
2020-01-08
Roland Schulz
Merge release-2019 into release-2020
tree
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commitdiff
2020-01-07
Roland Schulz
Workaround for ICC 19u5 and 20initial
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commitdiff
2020-01-01
Erik Lindahl
Add link to paper explaining GROMOS twin-range issues.
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commitdiff
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