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Improve Verlet buffer constraint estimate
2017-05-26
Berk Hess
Improve Verlet buffer constraint estimate
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2017-05-23
Berk Hess
Add conserved quantity for Berendsen P-couple
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2017-05-23
Berk Hess
Add conserved q. for PR and Berendsen T-couple
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2017-05-23
Berk Hess
Make DD setup obey PME restrictions
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2017-05-22
Berk Hess
Introduce ObservablesHistory container
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2017-05-16
Berk Hess
Fix confout.gro with energy minimization
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2017-04-21
Berk Hess
Fix bugs in double AVX(2)_256 Simd4
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2017-04-19
Berk Hess
Fix unused SIMD PME table kernel
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2017-04-18
Berk Hess
Suppress two compiler warnings
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2017-03-16
Berk Hess
Replace instance of group by coord in pull mdp docs
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2017-03-14
Berk Hess
Make grompp -r obligatory with posres
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2017-02-28
Berk Hess
Add load balance fraction to DLB print
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2017-02-07
Berk Hess
Add mdp option check with decoupled modes
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2017-02-02
Berk Hess
Really fix array of complex in cross_corr
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2017-02-02
Berk Hess
Fix array of complex in cross_corr
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2017-01-20
Berk Hess
Disallow overwriting of dihedral type 9
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2017-01-20
Berk Hess
Only predict shells with velocities
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2017-01-19
Berk Hess
Fix PME order and grid size checks
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2017-01-17
Berk Hess
Correct assert on pme-order
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2017-01-05
Berk Hess
Fix flat-bottom position restraints + DD + OpenMP
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2016-12-14
Berk Hess
Add bonded #thread runtime check
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2016-12-08
Berk Hess
Made mdrun -pforce terminate with non-finite forces
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2016-11-24
Berk Hess
Change spline moduli calculation to double
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2016-11-23
Berk Hess
Convert energyhistory_t to use std::vector
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2016-11-23
Berk Hess
Use templating in checkpoint.cpp
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2016-11-01
Berk Hess
Fix time label print in gmx vanhove
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2016-10-29
Berk Hess
Add gmx dump option for printing parameters
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2016-10-28
Berk Hess
DLB can now turn off, when slower
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2016-10-28
Berk Hess
Fix DLB timing with CUDA and OpenCL
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2016-10-15
Berk Hess
Move energyhistory_t out of t_state
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2016-10-14
Berk Hess
Apply Berendsen P-couple at nstpcouple steps
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2016-10-13
Berk Hess
Extend mtop_lookup.h
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2016-10-12
Berk Hess
Fixed exception in usused result
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2016-10-12
Berk Hess
Fixed print bug in gmx wham
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2016-10-12
Berk Hess
Refactor NPT energy calculation
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2016-10-12
Berk Hess
Restructure leap-frog integrators
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2016-10-11
Berk Hess
Speed up mtop_util atom lookup
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2016-10-08
Berk Hess
Add readConfAndTopology
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2016-10-07
Berk Hess
Changed fr->f_novirsum to PaddedRVecVector
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2016-10-01
Berk Hess
Fix inputrec initialization in 4 tools
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2016-09-29
Berk Hess
Use std::vector in t_state
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2016-09-29
Berk Hess
Add flags for optional t_atoms entries
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2016-09-22
Berk Hess
Fix gcc warning in AlignedAllocator
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2016-09-20
Berk Hess
Remove state duplication in serial runs
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2016-09-16
Berk Hess
Fixed unused variables in domdec.cpp
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2016-09-16
Berk Hess
Merge branch release-2016
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2016-09-16
Berk Hess
Made distance restraints work with threads and DD
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2016-09-13
Berk Hess
Moved expanded ensemble history to pointer in t_state
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2016-09-13
Berk Hess
Change ED and swapstate to pointers in t_state
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2016-09-12
Berk Hess
Add const to thread-MPI functions
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2016-09-10
Berk Hess
Remove continuation from convert_tpr
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2016-09-06
Berk Hess
Fix bug with conjugate-gradient and OpenMP
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2016-09-06
Berk Hess
Consolidate MD algorithm atom setup
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2016-09-05
Berk Hess
Re-enable flexible constraints with DD
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2016-09-04
Berk Hess
Merge branch release-2016
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2016-09-03
Berk Hess
Clean up PME flags variable use
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2016-09-02
Berk Hess
Merge branch release-5-1 into release-2016
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2016-09-02
Berk Hess
Fix Parrinello-Rahman with nstpcouple>1
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2016-08-30
Berk Hess
Make virial reproducible
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2016-08-27
Berk Hess
Reduce rounding errors in SETTLE
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2016-08-24
Berk Hess
Fix Ewald surface+3DC corrections
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2016-08-24
Berk Hess
Merge branch release-5-1 into release-2016
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2016-08-23
Berk Hess
Remove variable precision gro writing
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2016-08-17
Berk Hess
Fixed opening of wall table files
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2016-08-15
Berk Hess
Reduce FE pair-list memory usage
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2016-08-10
Berk Hess
Fix deadlock with thread-MPI
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2016-08-09
Berk Hess
Fix twin-cutoff for GPU LJ pot-switch
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2016-07-07
Berk Hess
Relax pull PBC check
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2016-07-05
Berk Hess
Add checks for too much memory in g_nmeig
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2016-07-03
Berk Hess
Add grompp check for pull group
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2016-06-28
Berk Hess
Properly reset CUDA application clocks
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2016-06-27
Berk Hess
Use sysconf(_SC_NPROCESSORS_ONLN)
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2016-06-26
Berk Hess
Fix vsite bug with MPI+OpenMP
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2016-06-24
Berk Hess
Fix Verlet buffer calculation with nstlist=1
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2016-06-23
Berk Hess
More accurate GPU list splitting
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2016-06-22
Berk Hess
Updated OpenCLTODOList.txt
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2016-06-22
Berk Hess
Add nbnxn pair-list rebalancing
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2016-06-22
Berk Hess
Remove OpenMP overhead at high parallelization
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2016-06-22
Berk Hess
Correct GPU pair estimate for list splitting
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2016-06-21
Berk Hess
Fix bug with fbposres+MPI+OpenMP
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2016-06-20
Berk Hess
Increased tpx_incompatible_version to 30
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2016-06-19
Berk Hess
Remove warnings on checkpoint mismatch
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2016-06-17
Berk Hess
Remove std::thread::hardware_concurrency()
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2016-06-14
Berk Hess
Fix OpenCL error with empty domains
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2016-06-13
Berk Hess
Handle constraint errors with EM
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2016-06-07
Berk Hess
Fix data race in hwinfo with thread-MPI
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2016-06-03
Berk Hess
Handle partially frozen and constrained atoms
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2016-05-31
Berk Hess
Reposition nbnxn filler particles
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2016-05-31
Berk Hess
Avoid numerical overflow with overlapping atoms
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2016-05-31
Berk Hess
Add check for finite energies
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2016-05-30
Berk Hess
Add grompp check for unbound atoms
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2016-05-23
Berk Hess
Fix bug in v-rescale thermostat & replica exchange
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2016-05-10
Berk Hess
Optimized the vsite threading
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2016-05-10
Berk Hess
Fix CUDA shmem bug
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2016-05-10
Berk Hess
Support cmap with QMMM
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2016-05-08
Berk Hess
Update mdrun termination info
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2016-05-06
Berk Hess
OpenMP parallelization for pull
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2016-04-20
Berk Hess
Fix pull legend with external potential
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2016-04-19
Berk Hess
Allow rcoulomb>rvdw with PME
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2016-04-19
Berk Hess
Broadcast pull external potential provider string
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