Commits · 5bee40153ab61dbf8253e712088e20d63ee296cd · docking / ocladock

Browse files

Jul 05, 2018
- removed wrong variable redefinition + improved comments · 5bee4015
  lvs authored Jul 5, 2018
  
  5bee4015
Jul 04, 2018
- modified debug printing similar to autodockdevpy · 029397e9
  lvs authored Jul 4, 2018
  
  029397e9
Jul 03, 2018
- added -lsrat 0 support,solved issue #17 · 9f3aedd6
  lvs authored Jul 3, 2018
  
  9f3aedd6
Jun 30, 2018
- set 20,48f cutoff for elec and desol in host and device in fastergrad · dfa9a2c2
  lvs authored Jun 30, 2018
  
  dfa9a2c2
Jun 14, 2018
- smooth correction in host · 151f046e
  lvs authored Jun 14, 2018
  
  151f046e
Jun 13, 2018
- added grad correction for axisangle · 5e85f6a6
  lvs authored Jun 13, 2018
  
  5e85f6a6
- gradients converted from shoemake into axisangle · d251789a
  lvs authored Jun 13, 2018
  
  d251789a
Jun 04, 2018
- corredted fire · 17b12c3f
  lvs authored Jun 4, 2018
  
  17b12c3f
- added first working fire implementation · 20cf44f1
  lvs authored Jun 4, 2018
  
  20cf44f1
Jun 03, 2018
- correction grad args · 3bf4482e
  lvs authored Jun 3, 2018
  
  3bf4482e
May 30, 2018
- included cutoff=8A only for vdw and hb · c34333df
  lvs authored May 30, 2018
  
  c34333df
May 29, 2018
- corrected smoothing with vdw index · a8fb9077
  lvs authored May 29, 2018
  
  a8fb9077
May 18, 2018
- removed comments · 9b20069a
  lvs authored May 18, 2018
  
  9b20069a
- reduced LDS, increased #waves=6 in grad (from 4) · beecc552
  lvs authored May 18, 2018
  
  beecc552
May 17, 2018
- added missing sync for async copies · 678850fb
  lvs authored May 17, 2018
  
  678850fb
- stopped tracking stringify.h · e9b94bd7
  lvs authored May 17, 2018
  
  e9b94bd7
- stopped tracking bin · 6c68bc85
  lvs authored May 17, 2018
  
  6c68bc85
- corrected synch b4 and after energy and grad · 4a471a89
  lvs authored May 17, 2018
  
  4a471a89
May 16, 2018
- cleaned + better redefinitions · f62ae0c7
  lvs authored May 16, 2018
  
  f62ae0c7
- removed large local for intracontributors · b3bb1d46
  lvs authored May 16, 2018
  
  b3bb1d46
May 15, 2018
- added error control for clmem creation · 249cd107
  lvs authored May 15, 2018
  
  249cd107
- scaled tour,cross,mut rates in host · afd2722e
  lvs authored May 15, 2018
  
  afd2722e
May 14, 2018
- optimized ocl program building · 284b564b
  lvs authored May 14, 2018
  
  284b564b
- removed codexl warning: memory leak by clCreateKernel (better comments) · be11e258
  lvs authored May 14, 2018
  
  be11e258
- removed codexl warning: memory leak by clCreateKernel · efbb1d8b
  lvs authored May 14, 2018
  
  efbb1d8b
- removed codexl warning: memory leak by clCreateProgramWithSoirce · 208ced35
  lvs authored May 14, 2018
  
  208ced35
- added #define to remove warn in compilation for cmdqueue · 916b8c58
  lvs authored May 14, 2018
  
  916b8c58
- removed codexl warning: unnecessary sync in block write · ec44d6c7
  lvs authored May 14, 2018
  
  ec44d6c7
May 11, 2018
- tor-grad in parallel · f74dcfce
  lvs authored May 11, 2018
  
  f74dcfce
- cleaned smoothing in grad-intraE · 80ac51df
  lvs authored May 11, 2018
  
  80ac51df
- added smoothing in grad-intraE · 1c913820
  lvs authored May 11, 2018
  
  1c913820
May 10, 2018
- fixed #12 and #14 · 434f58a2
  lvs authored May 10, 2018
  
  434f58a2
- cleaned smoothing in intraE with Soliswets · 4dc7c4d2
  lvs authored May 10, 2018
  
  4dc7c4d2
- added smoothing in intraE with SolisWets · 187afb5c
  lvs authored May 10, 2018
  
  187afb5c
Apr 25, 2018
- added commandline option to choose localsearchmethod · 389c51af
  Leonardo Solis authored Apr 25, 2018
  
  View commits for tag sd-tsri sd-tsri
  
  389c51af
- corrected optimized step · 588ac909
  Leonardo Solis authored Apr 25, 2018
  
  588ac909
- first optimized step · 9fad58a3
  Leonardo Solis authored Apr 25, 2018
  
  9fad58a3
Apr 24, 2018
- finalized version that exclude out-of-bound genomes in kergrad · 43feab9e
  Leonardo Solis authored Apr 24, 2018
  
  43feab9e
- removed aux_grad file of device · 2a05277c
  Leonardo Solis authored Apr 24, 2018
  
  2a05277c
- minor corrections · b667924b
  Leonardo Solis authored Apr 24, 2018
  
  b667924b