namd.git
2018-03-02 radakbConstant-pH MD: Revisions and new functionality 94/3794/3
2018-02-24 Giacomo FiorinUpdate Colvars to version 2018-02-24 69/3769/1
2018-02-23 radakbUpdates and fixes to constant pH 68/3768/1
2018-02-21 Jim PhillipsClean up Projections tracing for CUDA offload 53/3753/1
2018-02-20 Jim PhillipsFix message priorities for CUDA offload 50/3750/1
2018-02-19 Jim PhillipsChange multicore-linux64 to multicore-linux-x86_64 43/3743/2
2018-02-19 Jim PhillipsTranslate config script from csh to bash 38/3738/2
2018-02-19 radakbFix lurking bugs for alchLambda/alchLambda2 24/3724/7
2018-02-19 Jérôme HéninUpdates to abf_integrate 39/3739/1
2018-02-13 Jim PhillipsInclude PCI bus address in all CUDA error messages 16/3716/1
2018-02-06 Jim PhillipsImprove CUDA device selection error checking 34/3634/1
2018-01-29 radakbFix alchemical coupling + LJcorrection 85/3585/2
2018-01-26 Jim PhillipsFix CUDA with multiple processes per host 74/3574/2
2018-01-26 radakbExpanded alchemical functionality: Drude and CMAP 69/3569/2
2018-01-25 Jim PhillipsRebuild dependencies 72/3572/1
2018-01-25 radakbImprove PME performance when toggling alch/LES/PairInte... 61/3561/6
2018-01-24 radakbFix PNG for constant pH execution flowchart 68/3568/1
2018-01-23 DavidUpdate arch files for Linux POWER CUDA 56/3556/2
2018-01-23 Jim PhillipsRemove commented code now in DeviceCUDA.C 59/3559/1
2018-01-23 DavidUpdate Charm++ to 6.8.2 55/3555/2
2018-01-23 Jim PhillipsFix User's Guide build 48/3548/2
2018-01-23 Jim PhillipsFix config script for CUDA builds 49/3549/1
2018-01-19 radakbFix/update constant pH MD user guide 39/3539/1
2018-01-18 Jim PhillipsFix "alch off" in scripts failing to disable alchemy... 33/3533/1
2018-01-11 Jim PhillipsFix Windows link error 04/3504/1
2017-12-22 melomcrUpdated selection of point charges and fix bug in PME... 64/3464/4
2017-12-20 Jim PhillipsFix integer overflows for exclusion counts 56/3456/1
2017-12-20 Jim PhillipsFix PME placement bug for grids with 2^31 or more points 55/3455/1
2017-12-20 Jim PhillipsUse streaming message to distribute ComputeMap 54/3454/1
2017-12-19 DavidUpdate config and arch for CUDA on Linux POWER 51/3451/1
2017-12-15 Phil MillerFix const correctness warnings about some string literals 32/3432/1
2017-11-28 DavidFixed bug with DEBUG_PRESSURE 32/3332/1
2017-11-28 DavidRevert "Find upper bound available for integration... 31/3331/1
2017-11-28 David HardyFixed DCD file writer for billion atom systems 06/3306/4
2017-11-22 David HardyAdded comments to ResizeArrayRaw.h 25/3325/1
2017-11-21 David HardyFind upper bound available for integration speedup 15/3315/4
2017-11-16 David HardyComments for SOA, array interface to Random 10/3310/1
2017-11-14 David HardyAdded comments outlining AOS to SOA copying 08/3308/1
2017-11-11 David HardyFixed lone pair patch for memopt version 03/3303/1
2017-11-09 David HardyAutomatic detection of lonepairs 29/3129/5
2017-11-05 Jim PhillipsSmall fixes for billion-atom systems. 43/3243/1
2017-11-04 Brian RadakEnable proton transfer moves 34/3134/3
2017-11-04 DavidProfiling CUDA 9 with NVTX 93/3193/3
2017-11-04 Jim PhillipsFix overflows when compressing huge systems. 28/3228/4
2017-11-03 Phil MillerImprove const safety to conform with upcoming rvalue... 31/3231/2
2017-10-25 DavidFixed "make depends" 54/3154/1
2017-10-20 Jim PhillipsUpdate to Charm++ 6.8.1 43/3143/1
2017-10-20 Jim PhillipsFix integer overflow yielding 2x2x2 patch grid for... 42/3142/1
2017-10-17 Giacomo FiorinSpecify more clearly list of build prerequisites 36/3136/1
2017-10-17 Giacomo FiorinAllow autodetection of Python at compile time. 35/3135/1
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
2017-10-02 DavidFix for old PME GPU kernel on multi-GPU machines 71/3071/2
2017-09-28 Noah TrebeschBug Fix for NAMD Non-Uniform Grids 82/3082/1
2017-09-20 DavidBug fix for PME kernel in CUDA 9 68/3068/2
2017-09-19 Giacomo FiorinRefer to position restraints as "position restraints... 35/3035/1
2017-09-18 Giacomo FiorinUpdate Colvars to version 2017-09-18 (TI base class... 32/3032/1
2017-09-14 Giacomo FiorinUpdate Colvars to version 2017-09-14 (UI-based ABF... 29/3029/1
2017-09-13 Jim PhillipsAdd cooperative groups to warp-synchronous PME offload... 22/3022/1
2017-09-12 Jim PhillipsAppend -ofi to NAMD platform when using Charm++ OFI... 20/3020/1
2017-09-11 DavidFinished updates for CUDA cooperative group macros. 16/3016/1
2017-09-11 DavidCleaned up CUDA cooperative group macro use. 15/3015/1
2017-09-11 DavidAdded CUDA architecture files. 14/3014/1
2017-09-11 DavidCUDA 9 compatibility 13/3013/1
2017-09-11 DavidAdded macros for CUDA 9 12/3012/1
2017-09-11 DavidUpdated CUB to version 1.7.3 11/3011/1
2017-09-11 DavidMinor fix in macro 10/3010/1
2017-09-11 radakbDocumentation for constant-pH MD 06/3006/1
2017-09-08 David HardyAdded a NAMD-related readme file for CUB. 02/3002/1
2017-09-08 Jim PhillipsRecognize new module name cray-fftw as well as fftw 01/3001/1
2017-09-07 Jérôme HéninDo not return terminal null char to colvar scripts 90/2990/1
2017-08-31 Giacomo FiorinUpdate Colvars to version 2017-08-17 (minor fixes) 72/2972/1
2017-08-25 Jim PhillipsDetect and report stray charge errors in old CUDA PME 63/2863/2
2017-08-24 Brian RadakModification of LJcorrection for vdwForceSwitching 49/2949/2
2017-08-24 DavidFixed header file indentation. 54/2954/1
2017-08-24 DavidFixed bug in CUDA kernels. 53/2953/1
2017-08-22 radakbFix gradient in switching region when using vdwForceSwi... 37/2937/3
2017-08-11 melomcrMinor QM/MM updates: energy output frequency and multip... 98/2898/2
2017-08-11 Brian RadakBUGFIX! Error when "dealchemifying" PSF/PDB files 93/2893/1
2017-08-10 Brian RadakFix output error when writing velnamdbin 82/2882/1
2017-08-07 Brian RadakEnable constant pressure with constant pH 72/2872/1
2017-08-03 Jim PhillipsPrint error and exit on symmetryMatrixFile open failure 62/2862/1
2017-08-02 radakbNew experimental analysis option/code cleanup 59/2859/1
2017-07-28 Brian RadakChanges to pKa specifications 46/2846/1
2017-07-21 David HardyMerge "Bugfix: Print QMETITLE only in QM/MM simulations."
2017-07-20 radakbFix probable bug with csh in config script. 12/2812/2
2017-07-20 melomcrBugfix: Print QMETITLE only in QM/MM simulations. 34/2834/1
2017-07-17 David HardyMerge "Oops, fix bad path for namdcph.tcl"
2017-07-17 David HardyMerge "Actual example for constant pH using a protein...
2017-07-17 Brian RadakOops, fix bad path for namdcph.tcl 07/2807/1
2017-07-17 Brian RadakActual example for constant pH using a protein with... 05/2805/1
2017-07-17 David HardyMerge "Additional example for restarting constant pH"
2017-07-17 Brian RadakAdditional example for restarting constant pH 03/2803/1
2017-07-17 David HardyMerge "Initial commit for constant pH (namdcph)"
2017-07-14 Brian RadakInitial commit for constant pH (namdcph) 94/2794/1
2017-07-14 melomcrCombined QM/MM updates. 80/2780/6
2017-07-14 Giacomo FiorinUpdate Colvars to version 2017-07-14 (forceNoPBC, colva... 90/2790/2
2017-06-30 Jérôme HéninAllow changing velDCDfile from script 39/2739/1
2017-06-13 Brian RadakAnother modest TI bug 97/2697/1
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