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cmdlinerunner.cpp: use ICommandLineOptionsModule
2015-07-08
Berk Hess
Separated bonded and Ewald correction threading
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2015-07-06
Berk Hess
Fix too small GPU pair count estimates
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2015-07-06
Berk Hess
Fix bug in GPU list balancing
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2015-07-05
Berk Hess
Fix DD DLB state issue
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2015-07-05
Berk Hess
Fix bug in GPU list balancing
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2015-07-04
Berk Hess
Obey OpenMP thread count limit with tMPI
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2015-07-04
Berk Hess
Fix two PME DLB trigger issues
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2015-07-03
Berk Hess
Correct grompp pull warning message
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2015-06-30
Berk Hess
Fix inconsistent OpenMP automation
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2015-06-30
Berk Hess
enabled 1 PP + 1 PME node
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2015-06-30
Berk Hess
Add checks for inefficient resource usage
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2015-06-29
Berk Hess
Improve DLB+PME tuning with GPUs
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2015-06-27
Berk Hess
Improve pair search thread load balance
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2015-06-27
Berk Hess
Improved the intra-GPU load balancing
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2015-06-27
Berk Hess
Reduce the use of nbnxn_consts.h
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2015-06-27
Berk Hess
Corrected nstcalclr/nstfep/nst_repl_ex checks
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2015-06-26
Berk Hess
Fixed Verlet buffer issue with 2-wide SIMD
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2015-06-25
Berk Hess
Intermolecular bonded interaction support added
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2015-06-25
Berk Hess
Reenabled SIMD kernels without cut-offs
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2015-06-24
Berk Hess
GPU Ewald table kernel now uses CPU spacing
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2015-06-24
Berk Hess
Avoid GPU selection with GPU emulation
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2015-06-24
Berk Hess
Minor reformatting of SIMD mismatch message
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2015-06-24
Berk Hess
Add sugar to print empty line in printBinaryInformation
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2015-06-22
Berk Hess
Fix g_energy average/RMSD bug
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2015-06-22
Berk Hess
Update launch configuration for physical nodes
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2015-06-22
Berk Hess
Avoid fp exceptions in pair search debug
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2015-06-22
Berk Hess
Replaced hardware threads by logical cores in output
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2015-06-18
Berk Hess
Reduced the cost of the pull communication
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2015-06-17
Berk Hess
Refactored pull data structures
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2015-06-16
Berk Hess
Added missing DD cycle counting
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2015-06-16
Berk Hess
Automated the -gpu_id option
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2015-06-14
Berk Hess
Refactored mdrun resource division
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2015-06-13
Berk Hess
Hardware reporting now covers all nodes
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2015-06-05
Berk Hess
Don't use PME ranks with GPUs and -npme=-1
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2015-05-27
Berk Hess
Refactoring of PME load balancing
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2015-05-23
Berk Hess
Removed static from variables in gmx_lapack
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2015-05-16
Berk Hess
LINCS thread tasks can now be independent
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2015-05-13
Berk Hess
Fixed CUDA error with empty domains
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2015-05-13
Berk Hess
Fix segv in g_covar
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2015-05-11
Berk Hess
Changed FFTW warning from AVX to no SSE
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2015-05-07
Berk Hess
Removed non-ff atomtypes from oplsaa and charmm27
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2015-05-04
Berk Hess
Fixed GPU non-local F copy local conditional
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2015-04-28
Berk Hess
Re-enabled FMA for AVX-128-FMA
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2015-04-22
Berk Hess
Merge branch 'release-5-0'
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2015-04-17
Berk Hess
Add value_ref and value to pull_coord_t
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2015-04-17
Berk Hess
Correct -ntmpi auto for intel nehalem and older
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2015-04-08
Berk Hess
Added pull geometry direction-relative
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2015-04-01
Berk Hess
Corrected force-switch manual section
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2015-03-19
Berk Hess
Removed reduction of dH/dl without FE
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2015-03-12
Berk Hess
Fixed mdrun fp exception with -debug
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2015-03-11
Berk Hess
Added update x copy-back to update timer
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2015-03-11
Berk Hess
Reduced cost of Berendsen pressure coupling
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2015-03-06
Berk Hess
Improve threading of bondeds
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2015-03-05
Berk Hess
Made DD exclusion processing more efficient
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2015-03-05
Berk Hess
SIMD acceleration for LINCS
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2015-03-04
Berk Hess
Allow pull groups of 1 atom with mass 0
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2015-03-04
Berk Hess
COM pulling options per coord, improved cylinder
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2015-03-03
Berk Hess
Fix div by zero in PP/PME ratio
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2015-03-02
Berk Hess
Added parentheses for casts in SIMD macros
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2015-02-24
Berk Hess
Fixed parallel distribution and thread count reporting
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2015-02-12
Berk Hess
Re-fixed PME bug with high OpenMP thread count
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2015-02-06
Berk Hess
Re-enabled SIMD for angles and dihedrals
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2015-02-04
Berk Hess
Correct CUDA kernel energy flag
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2015-01-21
Berk Hess
Corrected RDTSCP warning text
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2015-01-15
Berk Hess
Fix allocation issue with VV integrator
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2014-12-22
Berk Hess
Fixed pbc=xy + 2 walls + Verlet scheme
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2014-12-22
Berk Hess
Fix bug FE + GPU + 2/3D domain decomposition
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2014-12-11
Berk Hess
Added grompp error for pulling to negative distance
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2014-12-09
Berk Hess
Fix recent bug with trilinic 1D DD
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2014-12-08
Berk Hess
Fixed pull coord init with rate!=0, t_start!=0
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2014-12-08
Berk Hess
Added PBC note to comm-mode=angular warning
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2014-12-05
Berk Hess
Make domdec a proper module
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2014-12-05
Berk Hess
Clarified grompp pull error messages
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2014-12-05
Berk Hess
Avoid race on dvdl with Verlet+OpenMP+LINCS+FE+VV
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2014-12-01
Berk Hess
Added warning for unnecessary soft-core
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2014-11-26
Berk Hess
Fixed triclinic 1xNx1 domain decomposition
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2014-11-25
Berk Hess
Fixed twin-range + freeze + constraints
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2014-11-24
Berk Hess
Avoid NaN in rlist buffer calculation
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2014-11-12
Berk Hess
Corrected parameter for sorting on search grid
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2014-11-12
Berk Hess
Fix DD bonded interaction range print
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2014-10-20
Berk Hess
Removed f_novirsum reduction in Verlet scheme
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2014-10-07
Berk Hess
Fixes issue with vsiten and Verlet buffers
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2014-09-30
Berk Hess
Avoid DLB with overloaded PME ranks
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2014-09-30
Berk Hess
Added GPU local wait to load balancing
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2014-09-29
Berk Hess
Domain decomposition now checks the rlist buffer
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2014-09-29
Berk Hess
SIMD acceleration for RB dihedrals
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2014-09-29
Berk Hess
Avoid PME tuning decreasing rcoulomb
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2014-09-29
Berk Hess
Fix calc_grid avoiding PME grid factor 84
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2014-09-09
Berk Hess
Fixed DD state collection issue
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2014-09-08
Berk Hess
Check for implicit solvent + Verlet scheme
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2014-08-28
Berk Hess
Fixed two PME issues with MPI+OpenMP
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2014-08-25
Berk Hess
Fixed bugs in vsiteN with OpenMP
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2014-08-24
Berk Hess
Initialize unused velocity constraint components
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2014-08-17
Berk Hess
Halved the cost of the pull communication
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2014-08-14
Berk Hess
Corrected SIMD math overflow documentation
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2014-08-10
Berk Hess
Added checks for TPI + Verlet scheme
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2014-08-05
Berk Hess
Fix hang with LJ-PME and empty domains
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2014-08-02
Berk Hess
Fixed PME bug with high OpenMP thread count
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2014-07-31
Berk Hess
Avoid division by 0 in nbnxn_search
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2014-06-29
Berk Hess
Take LJ-PME into account for table spacing
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