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Ensure domains are large enough for atom motion
2018-08-21
Berk Hess
Ensure domains are large enough for atom motion
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2018-08-21
Berk Hess
Fixed mdrun segv with QM/MM ONIOM scheme
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2018-08-20
Berk Hess
Refactor calc_verlet_buffer_size()
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2018-08-20
Berk Hess
Fix Verlet buffer estimate with BD
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2018-08-20
Berk Hess
Fix assertion failure in CG
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2018-08-20
Berk Hess
Really fix CG with multiple domains
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2018-08-18
Berk Hess
Add check for pull group PBC to grompp
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2018-06-12
Berk Hess
Add AWH continuation consistency checking
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2018-06-12
Berk Hess
Add fatal error for inconsistent graph
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2018-06-12
Berk Hess
Avoid COM removal moving frozen atoms
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2018-06-12
Berk Hess
Remove constraint v correction for frozen atoms
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2018-06-06
Berk Hess
Fix MPI inconsistency in EM after constraint failure
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2018-06-04
Berk Hess
Fix segv in AWH error message
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2018-05-03
Berk Hess
Enable SIMD version of update
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2018-04-24
Berk Hess
Fix indexing issue in the pull code
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2018-04-03
Berk Hess
Change warninp filenm to std::string
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2018-03-20
Berk Hess
Fix gmx dump AWH formatting issue
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2018-03-20
Berk Hess
Disallow single simulation with multisim
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2018-03-16
Berk Hess
Correct PMF sign error in AWH bias sharing
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2018-03-16
Berk Hess
Fix recent mdrun signaling bug
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2018-03-15
Berk Hess
Fix virial with external pull potential and MPI
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2018-03-14
Berk Hess
Improve inter-simulation signaling
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2018-03-14
Berk Hess
Fix mdrun signalling with AWH bias sharing
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2018-03-14
Berk Hess
Fix COM pulling with external potential with #ranks>32
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2018-03-14
Berk Hess
Fix pull bug with geometry=direction-periodic
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2018-03-13
Berk Hess
Add AWH fixes to release notes
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2018-03-13
Berk Hess
Fix AWH ensemble checkpointing
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2018-03-13
Berk Hess
Fix AWH deconvolution when sharing a bias
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2018-03-09
Berk Hess
Correct pdb2gmx -missing option
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2018-03-06
Berk Hess
Make multi-atom TPI reproducible
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2018-03-05
Berk Hess
Work around gcc bug with group kernel tables
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2018-03-02
Berk Hess
Fix AWH bias-sharing with parallel simulation
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2018-03-01
Berk Hess
Detect AMD SMT topology
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2018-03-01
Berk Hess
Fix mdrun multisim with separate PME ranks
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2018-02-23
Berk Hess
Fix md integrator with Nose-Hoover coupling
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2018-02-16
Berk Hess
Correct multisim MPI barrier
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2018-02-14
Berk Hess
Fix range bug in add_selection_groups in tngio.cpp
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2018-02-14
Berk Hess
Fix grompp net charge check
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2018-02-14
Berk Hess
Fix grompp net charge check
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2018-02-08
Berk Hess
Use SIMD bondeds without perturbed interactions
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2018-02-08
Berk Hess
Allow bonds with distance=0
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2018-02-05
Berk Hess
Set cutoff modifiers in forcerec
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2018-02-05
Berk Hess
Fix assertion failure in TPI
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2018-01-18
Berk Hess
Fix COMM removal on part of the system
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2018-01-18
Berk Hess
Add check in grompp to avoid assertion failure
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2018-01-17
Berk Hess
Re-enable GPU with walls and 1 energy group
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2018-01-16
Berk Hess
Remove tumbling ice-cube warning with SD
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2018-01-16
Berk Hess
Avoid mdrun echoing "No option -multi"
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2018-01-09
Berk Hess
Reword CPU/GPU imbalance notes
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2018-01-09
Berk Hess
Do not turn on DLB at replica exchange
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2018-01-08
Berk Hess
Fix triclinic domain decomposition bug
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2017-12-19
Berk Hess
Make acceleration correction VCM mode work
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2017-12-19
Berk Hess
Make oversubscription warning consistent
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2017-12-14
Berk Hess
Require -ntmpi with setting -ntomp with GPUs
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2017-12-12
Berk Hess
Check for large energy at first step
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2017-12-12
Berk Hess
Avoid yelling about thread pinning twice
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2017-12-11
Berk Hess
Add grompp note for PR pcouple + position restraints
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2017-12-10
Berk Hess
Remove SIMD warning for AMD Zen
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2017-12-10
Berk Hess
Tone down note about not pinning threads
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2017-12-08
Berk Hess
Correct Shake test tolerances
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2017-12-08
Berk Hess
Add Viveca Lindahl as contributor
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2017-12-07
Berk Hess
Choose faster nbnxn SIMD kernels on AMD Zen
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2017-12-05
Berk Hess
Fix DD exact continuation bug
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2017-12-04
Berk Hess
Fix pme gather in double with AVX(2)_128
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2017-12-04
Berk Hess
Merge "Merge branch release-2016 into release-2018...
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2017-12-04
Berk Hess
Fixed initial temperature reporting
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2017-12-04
Berk Hess
Update mdrun signal help text
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2017-12-04
Berk Hess
Only stop at nstlist steps with -reprod
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2017-12-03
Berk Hess
Clear vsite velocities for simple integrators
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2017-12-03
Berk Hess
Tighten B-spline moduli single precision test tolerance...
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2017-12-02
Berk Hess
Avoid assertion failure in AWH
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2017-11-29
Berk Hess
Change the GPU SMT cut-off to quadratic
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2017-11-28
Berk Hess
Update documention of Nose-Hoover output
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2017-11-28
Berk Hess
Refactor nbnxn exclusion setting
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2017-11-28
Berk Hess
Extend grompp missing energy term message
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2017-11-27
Berk Hess
Enable auto thread pinning with thread limiting
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2017-11-27
Berk Hess
Fix PME GPU with walls
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2017-11-25
Berk Hess
Fix compiler warning without MPI
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2017-11-24
Berk Hess
Disabled CUDA timings
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2017-11-24
Berk Hess
Speed up nbnxn buffer clearing
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2017-11-24
Berk Hess
Limit SMT with PME on GPU
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2017-11-23
Berk Hess
Update note in manual on SD
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2017-11-23
Berk Hess
Correct PME GPU timing naming
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2017-11-20
Berk Hess
Prevent PME tuning excessive grid scaling
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2017-11-19
Berk Hess
Add SIMD for AWH
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2017-11-16
Berk Hess
Also print 1x1 pair-list setup to log
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2017-11-10
Berk Hess
Fix genion charge summation accuracy
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2017-11-02
Berk Hess
Fix Ekin at step 0 with COM removal
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2017-11-02
Berk Hess
Add missing Ewald correction for pme-user
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2017-10-30
Berk Hess
Remove unused sign parameter from dih_angle()
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2017-10-29
Berk Hess
Remove incorrect comment for CHARMM tips3p
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2017-10-24
Berk Hess
Fix gmx check for tprs with different #atoms
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2017-10-23
Berk Hess
Fix incorrect dV/dlambda for walls
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2017-10-21
Berk Hess
Merge "Merge branch release-2016"
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2017-10-20
Berk Hess
Fix warning for confout with periodic molecules
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2017-10-18
Berk Hess
Made CUDA PME texture reference conditional
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2017-10-15
Berk Hess
Improve vsite parallel checking
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2017-10-12
Berk Hess
Simplify virial handling
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2017-10-11
Berk Hess
Disable ARM Neon native rsqrt iteration
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2017-10-06
Berk Hess
Add acceleration correction VCM mode
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