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alexxy/gromacs.git
2020-04-22
Paul Bauer
Copy of CI from master to 2020
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2020-04-14
Pascal Merz
Reintroduce LJ Ewald tables
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2020-04-08
Kevin Boyd
Fix line overrun in log file
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2020-04-03
Pascal Merz
Fix expanded ensemble on checkpoint restarts
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2020-04-01
Mark Abraham
Fix minor bug with tools time-unit conversions
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2020-03-30
Mark Abraham
Set buffers appropriately so .xpm files can be read.
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2020-03-22
Paul Bauer
Fix release builds on Gitlab with regressiontests
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2020-03-22
Paul Bauer
Add Documentation build to script
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2020-03-20
Paul Bauer
Add script to generate CI Docker files
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2020-03-19
Szilárd Páll
Fix DLB initial state reporting
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2020-03-19
Paul Bauer
Add required Infrastructure for Gitlab merges
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2020-03-18
Paul Bauer
Fix image mixup for GItlab doc builds
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2020-03-17
Berk Hess
Disable Ewald dipole correction without DD
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2020-03-10
M. Eric Irrgang
Distinguish Docker images for different release require...
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2020-03-07
Christoph Junghans
cmake: use libsuffix on gmxapi as well
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2020-03-07
M. Eric Irrgang
Manage the list of image tags in Docker build script.
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2020-03-07
Paul Bauer
Add clang-tidy script
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2020-03-04
Alan Gray
Fix seg fault caused by unintended GPU PME coordinate...
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2020-03-03
Paul Bauer
Prepare for 2020.2
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2020-03-03
Paul Bauer
Version 2020.1
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2020-03-03
Paul Bauer
Always hash files when building from release tarball
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2020-03-03
Alan Gray
Allow PME coordinate send before H2D coordinate transfer
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2020-03-02
Paul Bauer
Add Cuda build to gitlab CI
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2020-03-02
Berk Hess
Fix center of mass motion removal with frozen atoms
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2020-03-02
Artem Zhmurov
Update the message on whether update and constraints...
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2020-03-02
Berk Hess
Fix grompp unbound atom check
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2020-03-02
Berk Hess
Fix nrdf with partial COMM removal
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2020-03-02
Berk Hess
Fix too small pairlist buffer on Intel GPUs
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2020-03-02
Paul Bauer
Revert "Remove frozen atoms from VCM groups"
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2020-03-02
Paul Bauer
Remove frozen atoms from VCM groups
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2020-02-28
Paul Bauer
Merge branch release-2019 into release-2020
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2020-02-28
Paul Bauer
Define all CPU NB kernels
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2020-02-28
Jonathan Vincent
Moves call to choose best performaing kernels to pme_gp...
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2020-02-28
Paul Bauer
Version 2019.6
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2020-02-27
Pascal Merz
Loosen gmxapi stopsignaler test
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2020-02-27
Pascal Merz
Use legacy code path for t_graph (modular simulator)
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2020-02-27
Pascal Merz
Extract and expose function to determine whether molecu...
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2020-02-26
Pascal Merz
Fix constraint contribution to dhdl (modular simulator)
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2020-02-26
Szilárd Páll
Avoid mdrun terminate due to GPU sanity check errors
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2020-02-26
Szilárd Páll
Document NVIDIA OpenCL broken on Volta and Turing
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2020-02-26
Szilárd Páll
Remove outdated PME-GPU limitation in user guide
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2020-02-26
Pascal Merz
Fix calculation of reciprocal terms in rerun
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2020-02-25
Magnus Lundborg
Fix out of sync checkpoint files in simulations sharing...
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2020-02-25
Szilárd Páll
Improve GPU update tasks assignment consistency
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2020-02-25
Paul Bauer
Avoid integer overflow in dispersion correction
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2020-02-25
Christian Blau
Document density-fit cross-correlation in .mdp options
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2020-02-25
Paul Bauer
Revert "Expose vsite counting"
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2020-02-24
Paul Bauer
Fix clang-6 image template
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2020-02-22
David van der...
Fixed bug in gmx disre due to inconsistency in input.
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2020-02-21
Pascal Merz
Use legacy code path for NMR restraints (modular simulator)
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2020-02-21
Pascal Merz
Correct for skewed box in non-DD modular simulator
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2020-02-21
Berk Hess
Add fatal error when multisim runs sharing state have...
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2020-02-21
M. Eric Irrgang
Simplify GitLab CI Dockerfiles.
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2020-02-20
David van der...
Fixed bug in orires code that was checking too strict.
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2020-02-20
David van der...
Fixed bug in orires code that was checking too strict.
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2020-02-18
David van der...
Fixed typo in GMXRC.csh.cmakein
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2020-02-15
Szilárd Páll
Fix gpuudpate and gpucomm matrix docs
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2020-02-14
Pascal Merz
Expand test coverage of exact continuation tests
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2020-02-14
Pascal Merz
Fix reading of checkpoints with Parrinello-Rahman ...
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2020-02-14
Pascal Merz
Fix Parrinello-Rahman scaling on initial step (modular...
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2020-02-14
Pascal Merz
Move modular simulator decision before checkpoint loading
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2020-02-13
Pascal Merz
Fix checkNumberOfBondedInteractions bug
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2020-02-13
Pascal Merz
Expose vsite counting
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2020-02-11
Szilárd Páll
Fix incorrect GPU update task assignment fallback
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2020-02-10
Szilárd Páll
Avoid dev flags in triggering gpuupdate nightly matrix
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2020-02-10
Szilárd Páll
Avoid (re)initializing GPU update without DD
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2020-02-05
Alan Gray
Bug fix to avoid passing null object into cudaDestroyTe...
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2020-02-05
Berk Hess
Actually fix PME forces with FE without perturbed q/LJ
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2020-02-04
Berk Hess
Actually fix PME forces with FE without perturbed q/LJ
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2020-01-29
Paul Bauer
Workaround for Gitlab archive size
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2020-01-24
Szilárd Páll
Fix deadlock in PP-PME balancing startup delay
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2020-01-24
Paul Bauer
Use utf-8 for python file reading
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2020-01-23
Berk Hess
Fix DD rank count prime check
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2020-01-23
Artem Zhmurov
Fix a couple of commas in cool quotes
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2020-01-23
Gaurav Garg
Fix PME checks in GPU update assignment decision
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2020-01-22
Berk Hess
Fix illegal memory access in PME communication
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2020-01-22
Berk Hess
Clarify COMM/posres grompp note
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2020-01-21
Paul Bauer
Fix documentation error with doxygen >1.8.16
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2020-01-17
Paul Bauer
Actually fix Gitlab doc build
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2020-01-17
Paul Bauer
Fix bad link in developer docs
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2020-01-17
Berk Hess
Add check for shells and GPU update
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2020-01-16
Berk Hess
Correct fixed redmine issue id from 3297 to 3296
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2020-01-16
Szilárd Páll
Fix PME run mode without PME
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2020-01-16
Paul Bauer
Fix nightly build failure on Gitlab
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2020-01-15
Berk Hess
Fix multisim with parallel simulation
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2020-01-13
Artem Zhmurov
Report if update is running on the GPU or on the CPU
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2020-01-13
Paul Bauer
Revert "Exclude build-system files from CPack"
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2020-01-13
Christoph Junghans
gmxManageMPI.cmake: convert MPI FLAGS to lists
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2020-01-10
Szilárd Páll
Improve mdrun performance user guide
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2020-01-08
Roland Schulz
Merge release-2019 into release-2020
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2020-01-07
Roland Schulz
Workaround for ICC 19u5 and 20initial
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2020-01-07
Roland Schulz
Add support for ICC NextGen with MKL
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2020-01-03
M. Eric Irrgang
Remove transitional links for online gmxapi Python...
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2020-01-01
Paul Bauer
Prepare for 2020.1
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2020-01-01
Paul Bauer
GROMACS 2020 release
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2020-01-01
Paul Bauer
Revert "GROMACS 2020 release"
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2020-01-01
Paul Bauer
GROMACS 2020 release
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2020-01-01
Erik Lindahl
Add link to paper explaining GROMOS twin-range issues.
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2019-12-31
Mark Abraham
Avoid 386 O3 codegen bug even more
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2019-12-31
Artem Zhmurov
Inform user why forcing GPU update is not possible
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