Fix pencil PME hang with oversized periodic cell
[namd.git] / src / ComputePme.C
2018-09-17 Jim PhillipsFix pencil PME hang with oversized periodic cell 73/4573/2
2018-06-27 Jérôme HéninInitial version of IDWS 67/4267/9
2018-05-08 Jim PhillipsAvoid placing extra PME load on first node 47/4147/1
2018-01-25 radakbImprove PME performance when toggling alch/LES/PairInte... 61/3561/6
2017-12-20 Jim PhillipsFix PME placement bug for grids with 2^31 or more points 55/3455/1
2017-10-02 DavidFix for old PME GPU kernel on multi-GPU machines 71/3071/2
2017-08-25 Jim PhillipsDetect and report stray charge errors in old CUDA PME 63/2863/2
2017-02-19 Jim PhillipsUse CkLoop parallelization on slab PME trans, untrans...
2017-02-17 Jim PhillipsChange "Bool useCkLoop" to "int useCkLoop".
2016-11-04 Jim PhillipsFix bug that was enabling PME k-space CkLoop code on...
2016-10-30 Jim PhillipsAuto-enable useCkLoop for thread-parallel PME when...
2016-10-27 Jim PhillipsMake old CUDA PME (PMEOffload) compatible with new...
2016-10-10 Jim PhillipsWork around CUDA errors during PME force calculation...
2016-09-29 Jim PhillipsQM/MM interface from Marcelo Melo.
2016-09-14 Jim PhillipsNew CUDA kernels and PME from Antti-Pekka Hynninen...
2016-09-07 Jim PhillipsFrom Brian Radak, alchemical cleanup and disable/re...
2016-08-22 Jim PhillipsEnable vectorization of recv_grid.
2016-02-07 Jim PhillipsFix dynamic lambda with PME.
2016-02-07 Jim PhillipsAlchemical features from Brian Radak:
2015-11-13 Jim PhillipsEliminate duplicate PME processor flag implementations.
2015-09-25 Jim PhillipsChange "and" to "&&" in preprocessor macro.
2015-08-07 Jim PhillipsCUDA optimization and refactoring from Antti-Pekka...
2015-03-15 Jim PhillipsLimit CkLoop parallelism on X-pencil FFT due to false...
2015-03-15 Jim PhillipsFix race conditions in node-parallel receive and disabl...
2015-03-14 Jim PhillipsIncrease X and Z pencil CkLoop parallelism.
2015-03-14 Jim PhillipsDistribute iteration over flags array in chargeGridReady().
2015-03-13 Jim PhillipsChange "#if USE_CKLOOP" to "#if CMK_SMP && USE_CKLOOP"
2015-03-13 Jim PhillipsEnable node-parallel receives and remove unnecessary...
2015-03-13 Jim PhillipsDistribute wrapping and unwrapping of PME charge and...
2015-03-10 Jim PhillipsStream nonbonded forces from GPU.
2015-03-09 Jim PhillipsAdd CcdCallBacksReset() calls to improve GPU polling...
2015-01-14 Jim PhillipsFix non-CUDA builds.
2015-01-14 Jim PhillipsDon't distribute PME grid send iterations that are...
2015-01-14 Jim PhillipsDistribute PME charge grid sends to pencils across...
2015-01-14 Jim PhillipsDistribute PME grid sends across pes in node for CUDA...
2015-01-14 Jim PhillipsFor PME offload, have master pe submit all force ungrid...
2015-01-08 Jim PhillipsManually unroll potential grid ghost cell copy.
2015-01-08 Jim PhillipsEliminate extra copies of potential grid ghost cells...
2015-01-08 Jim PhillipsDistribute PME recvUngrid processing across pes in...
2015-01-08 Jim PhillipsAvoid adding work to CUDA nonbonded data preparation pe.
2015-01-08 Jim PhillipsRemove atomsChanged tracking that used to be forwarded...
2015-01-07 Jim PhillipsAllow CUDA nonbonded data preparation to overlap with...
2015-01-02 Jim PhillipsCoalesce redundant messages.
2015-01-02 Jim PhillipsFor PME offload, have pes that would wait for CUDA...
2014-12-31 Jim PhillipsFix tiny bug in projections tracing code - does not...
2014-12-02 Jim PhillipsAdd "PMEOffload no" suggestion to PME offload error...
2014-05-09 Jim PhillipsOffload PME charge gridding and force interpolation...
2014-03-07 Jim PhillipsFix FFTW 3 with multiple grids (e.g., alchemical free...
2013-11-08 Jim PhillipsFix bugs in alchemical free energy perturbation.
2013-11-07 Jim PhillipsEliminate duplicate accelMD reductions in force calcula...
2013-10-03 Jim PhillipsRemove energy and virial data from persistent message...
2013-10-03 Jim PhillipsRemove energy and virial data from transpose messages...
2013-09-10 Jim PhillipsComment out recvGrid persistent message code since...
2013-09-06 Jim PhillipsChange Charm++ group base classes from empty BOCclass...
2013-09-05 Jim PhillipsIncrease persistent message sizes by 24 bytes as offeri...
2013-08-22 Jim PhillipsRemove old conditional compiles based on CHARM_VERSION...
2013-04-25 Jim PhillipsAlign pme pencils with patches via joint recursive...
2013-04-25 Jim PhillipsRemove pme slab and pencil rotation and shift scaled...
2013-04-23 Jim PhillipsModify space-filling curve patch placement to use physi...
2013-04-20 Jim PhillipsFix compile without fftw.
2013-04-20 Jim PhillipsUse new diffuse mapping for patch and pme placement.
2013-04-18 Jim PhillipsFix 0 / 0 for tiny systems and fix useOptPme error...
2013-03-10 Jim PhillipsChange PME charge grid operations to single precision...
2013-02-06 Jim PhillipsReplace memset to non-zero value with loop due to race...
2013-01-24 Chris HarrisonAdding FEP code required for FEP replica exchange ...
2013-01-15 Yanhua SunModify persistent interface based on latest charm++
2012-12-10 Gengbin Zhengfix from Yanhua for the PME bug introduced in the last...
2012-12-07 Gengbin Zhengchecked in Yanhua's changes in persistent communication...
2012-10-23 Jim PhillipsMove test for more pencils than pes after pencil count...
2012-10-11 Jim PhillipsPatch from Sameer Kumar at IBM from IPDPS BG/Q paper:
2012-10-09 Jim PhillipsAdd PMEPencilsYLayout and PMEPencilsXLayout options...
2012-09-28 Jim PhillipsAdd missing <algorithm> include file.
2012-09-28 Jim PhillipsAdd PMESendOrder option. Currently 0=random (default...
2012-09-26 Jim PhillipsAlter PME Y pencil placement to localize Z <-> Y pencil...
2012-09-26 Jim PhillipsAdd PMEPencils[XYZ] options to explicitly set pencil...
2012-09-20 Jim PhillipsPME optimizations via template specialization, inlining...
2012-09-18 Jim PhillipsBreak up PME grid and ungrid operations into per-patch...
2012-08-30 Chao MeiCleaned up the usage of CkLoop library
2012-08-10 Abhinav Bhatelefixes for compilation errors on BG/Q
2012-08-07 Chao MeiChanges due to the rename of NodeHelper library in...
2012-05-18 Gengbin Zhengchanges from many people:
2012-04-03 Gengbin Zhengmake homepatch to pme also persistent
2012-04-02 Gengbin Zhengdebugged node-aware spanning tree
2012-03-25 Gengbin Zhengdebugged persistent with PME. (persistent default off)
2012-03-23 Gengbin Zhengsupport persistent message
2012-03-15 Jim PhillipsFix bug causing "PmePencilMap multiple pencils on a...
2012-03-08 Jim PhillipsFix build with stub files includes.
2012-03-08 Chris HarrisonBeginning initial integration of NAMD-OPENATOM QM/MM...
2012-02-24 Jim PhillipsOnly allocate as much memory as needed for X pencil...
2011-12-16 Jim PhillipsMake pencil PME obey PMEProcessors limit.
2011-11-16 Jim PhillipsConsolidate slab PME untranspose messages sent to pes...
2011-11-16 Jim PhillipsConsolidate slab PME transpose messages sent to pes...
2011-10-13 Eric BohmUse FFTW_MALLOC to ensure proper alignment for SIMD...
2011-09-07 Eric Bohmfix allocation problem for fftw3 plans in slab case
2011-08-09 Eric BohmFix bug in fftw3 Y pencil backward FFT.
2011-07-13 Eric Bohmremove stray prints from slab case
2011-07-12 Jim PhillipsEliminate "myGrid values" debugging output.
2011-07-12 Eric BohmAdd support for building against FFTW-3.2 instead of...
2011-05-18 Jim PhillipsSwitch atom partition from char to unsigned char to...
2011-05-17 Jim PhillipsFix race condition in pencil PME when all patches on...
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