Update default behavior and documentation for Drude
[namd.git] / src / HomePatch.C
2019-03-29 radakbUpdate default behavior and documentation for Drude 43/5043/2
2018-10-08 Jim PhillipsCatch single atom pair constraint failures 65/4665/1
2018-08-31 radakbPreliminary implementation of colinear lonepairs 22/4522/4
2018-04-25 DavidRemove unused code 57/4057/2
2017-10-06 DavidCollapsed routines for HomePatch integration loops 12/3112/1
2017-10-05 DavidFixed some bugs introduced by POWER commit 10/3110/1
2017-10-03 DavidPerformance improvements for POWER 94/3094/1
2016-09-29 Jim PhillipsReplace "not" and "and" with "!" and "&&" for MSVC...
2016-09-29 Jim PhillipsQM/MM interface from Marcelo Melo.
2016-09-07 Jim PhillipsRegenerate rattle list etc. after checkpoint load or...
2016-09-06 Jim PhillipsTweak rattle list regeneration flag.
2016-09-06 Jim PhillipsFix bond checksum error after reinitatoms with single...
2016-02-10 Jim PhillipsFrom Antti-Pekka Hynninen, vectorize SETTLE.
2015-10-23 Jim PhillipsFix CUDA/MIC for single patch.
2015-06-10 Jim PhillipsDon't use SETTLE if any atoms in water are fixed.
2015-05-22 Jim PhillipsProvide useful error message when water molecule has...
2015-03-03 Jim PhillipsImplement asynchronous replica-shared named checkpoints...
2015-02-27 Jim PhillipsImprove rigid bond minimization.
2015-02-21 Jim PhillipsOnly re-map newly loaded atoms when necessary.
2015-02-20 Jim PhillipsFix potential hang in colvars after revert, reinitAtoms...
2015-01-30 Jim PhillipsImprove and re-enable rigid bond minimization for non...
2015-01-30 Jim PhillipsEnforce rigid bonds and waters during minimization.
2015-01-28 Jim PhillipsReport Drude hard-wall errors with useful global atom...
2013-11-20 Jim PhillipsFix bug in atom exchange.
2013-11-13 Jim PhillipsImplement atom exchange via replicaAtomSend, replicaAto...
2013-09-17 Jim PhillipsFix for hard wall constraints on Drude oscillators...
2013-09-12 Jim PhillipsMIC port updates from David Kunzman of Intel.
2013-08-30 Jim PhillipsFix ResizeArray initialization to use swap().
2013-07-10 Jim PhillipsPort to Intel Xeon Phi "MIC" accelerator by David M...
2013-02-22 Jim PhillipsRefactor ResizeArray and derived container classes...
2013-01-25 Jim PhillipsFix (correct) compiler warning for pressure profile...
2013-01-24 Jim PhillipsRemove aliases from proxy spanning tree message constru...
2012-12-07 Gengbin Zhengchecked in Yanhua's changes in persistent communication...
2012-06-25 David HardyChanges to hard wall constraints from Lei Huang
2012-06-05 David HardyHard wall constraints on Drude oscillators implemented...
2012-04-02 Gengbin Zhengdebugged node-aware spanning tree
2012-03-27 Gengbin Zhengdebug the nodegroup case of spanning tree with persistent
2012-03-25 Gengbin Zhengpersistent works now for non-bounded calcs if not using...
2012-03-23 Gengbin Zhengsetup persistent handler along the send proxy spanning...
2012-03-20 Gengbin Zhengmake persistent communication on HomePatch working...
2012-03-11 Jim PhillipsAdd staticAtomAssignment parameter, which places equal...
2012-03-07 Jim PhillipsEliminate extra copy of CUDA atom data.
2012-03-07 Jim PhillipsMove formatting of position data for GPU to HomePatch...
2012-02-21 David Tannerlinear combination of pairwise overlaps (LCPO) for...
2012-02-19 Jim PhillipsAvoid dynamically adjusting pairlist distance if patch...
2012-02-11 Chao MeiCreated a node-aware spanning tree for home patches...
2012-01-18 Jim PhillipsFix bug (typo) for massless particles in rigid bond...
2012-01-08 Jim PhillipsFix Sync system which holds computes on a pe until...
2011-12-16 David TannerGBIS changes for multicore w/ CUDA
2011-12-06 David Tanneradding CUDA support for GBIS
2011-10-10 Gengbin Zhengfix persistent communication
2011-08-19 Jim PhillipsMove atom sorting for gpu to HomePatch to avoid duplica...
2011-07-19 Jim PhillipsClear atom map when loading new coordinates from file.
2011-07-19 Jim PhillipsHandle very large cutoffs for non-periodic systems...
2011-04-26 Chao MeiRemoved the codes for the plain 2-level node-aware...
2011-04-25 Chao MeiRe-visited the node-aware spanning tree build codes to
2011-04-05 Chao MeiReverting the previous checkin as it turned out the...
2011-04-05 Chao MeiFixed a nasty bug in sending results to home patch...
2011-04-04 Chao MeiImplemented node-aware proxy send/recv scheme. In other...
2011-03-16 Jim PhillipsDon't crash trying to write forces that don't exist.
2011-03-09 Jim PhillipsNew scalable implementation of atom map for memopt...
2011-03-03 Jim PhillipsReplace Settle.C statics with HomePatch member variables.
2011-02-03 David Tanneradding users guide chapter for implicit solvent as...
2010-11-30 David TannerAdding GBIS (Generalized Born Implicit Solvent) by...
2010-11-13 Chao MeiA completely fresh implementation of Parallel IO implem...
2010-09-17 Jim Phillipsfix checkpoint/revert by unregistering old atoms from... release-2-7-beta-4
2010-08-05 Jim PhillipsFix atom migration bug for simulations with lone pairs...
2010-06-30 Jim PhillipsAdd method for allowing proxies to trigger OwnerBox...
2010-06-09 David HardyAllow use of lone pairs outside of Drude model.
2010-06-02 Chao Mei1. Removed the unnecessary pack/unpack for the ProxyCom...
2010-03-24 David Hardyfixed bug in intializing constants for SWM4 rigid water
2010-03-23 Jim PhillipsFix AtomMap issue for Drude. Map was being initialized...
2010-02-25 David WellsInitial check-in for Lowe-Andersen thermostat code...
2010-02-04 Jim PhillipsImprove performance of 5-point water models by increasi...
2010-02-04 Jim PhillipsDeal with oversized nonbonded groups without making...
2010-02-04 Jim PhillipsUse migration groups based on lone pair hosts rather...
2010-01-12 David Hardydon't allocate lphostIndexes array unless we need it...
2009-12-16 David HardyCalculation routines for general lone pair sites used...
2009-12-09 David HardyAdded repos_lp() to HomePatch to reposition the lone...
2009-12-08 David HardyAdded general lone pair force redistribution function...
2009-12-07 David Hardyrenamed redistrib_lp_force() to redistrib_lp_water_forc...
2009-08-17 Chao MeiDisabled the src-level hack for QD with immediate msgs...
2009-08-13 Chao MeiFix the QD in case of using the optimization (using...
2009-08-06 Peter FreddolinoFix interaction of lone pairs with fixed atoms (previou...
2008-12-18 Jim PhillipsSlightly more efficient splitting between CompAtom...
2008-12-18 Jim PhillipsRearrange CompAtom and CompAtomExt fields to support...
2008-12-17 Jim PhillipsMake CompAtomExt from MEM_OPT_VERSION part of regular...
2008-09-28 Peter FreddolinoAllow TIP4P water to get proper parameters when used...
2008-09-26 David HardyDrude water model support enabled
2008-08-20 Peter FreddolinoFix behavior of TIP4 with multiple timestepping
2008-08-04 Chao MeiChange Cpv to Ckpv
2008-07-31 Chao MeiAdded the codes for node-level proxy manager. It's...
2008-06-17 Chao MeiAn initial implementation (a very straightforward way...
2008-03-07 Chao Mei1. Add comppile-time flags to allow users to choose...
2008-03-03 Chao Mei1. Declare the ProxyDataMsg and ProxyAllMsg as the...
2008-02-25 Peter FreddolinoAdd initial implementation of TIP4P water.
2008-02-03 Abhinav BhatelePROXY_SPAN_DIM is no longer a #define
2007-11-27 David KunzmanModified atom separation code to pass the number of...
2007-11-05 David KunzmanModified HomePatch to separate hydrogen groups (waters vs.
2007-10-26 John StoneSplit the initialization logic for cached water atom...
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