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Filename: Make.charm | |||
| Revision 1.35 | jim | 2017/04/01 19:15:01 | +2 -2 |
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Update to Charm++ 6.8.0-beta1. | |||
| Show difference between Revision 1.34 and 1.35 | |||
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Filename: Make.depends | |||
| Revision 1.199 | jim | 2017/03/30 20:06:13 | +197 -14 |
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From Antti-Pekka Hynninen, offload bonded terms to GPU (bondedCUDA 0 to disable) and support non-orthorhombic periodic cell with new non-bonded and PME kernels. | |||
| Show difference between Revision 1.198 and 1.199 | |||
| Revision 1.198 | jim | 2017/03/28 19:45:52 | +8 -0 |
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Only call ckNew() on pe 0. | |||
| Show difference between Revision 1.197 and 1.198 | |||
| Revision 1.197 | jim | 2017/03/22 22:06:33 | +7 -7 |
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Build NAMD .c files with $(CC) instead of $(CXX), but still use $(CXXFLAGS) | |||
| Show difference between Revision 1.196 and 1.197 | |||
| Revision 1.196 | jim | 2017/03/21 20:18:42 | +26 -0 |
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Rebuild after Colvars update. | |||
| Show difference between Revision 1.195 and 1.196 | |||
| Revision 1.195 | jim | 2017/02/08 16:58:26 | +1 -2 |
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Update Colvars to 455664c50ff777fbd0cf7c8947f87063c9085d05 | |||
| Show difference between Revision 1.194 and 1.195 | |||
| Revision 1.194 | jim | 2016/10/07 16:14:00 | +34 -4 |
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Colvars update from Giacomo Fiorin and Jerome Henin. - Parallel calculation of center-of-mass based variables - Shared-memory parallel calculation of many variables (requires CkLoop) - Change in ABF convention: PLEASE SEE http://colvars.github.io/README-totalforce.md - Extended-system ABF method by the CZAR estimator - Histogram calculation on ensembles of variables, with optional weights - Probability distribution restraints - Contributed variable types: dipoleAngle (Alejandro Bernardin), groupCoordNum (Alan Grossfield) - Scripting command "cvcflags" to optimize performance of complex colvars - Scripting commands getappliedforce to gettotalforce to implement thermodynamic integration-based methods - Improved error handling in user input and Tcl scripts | |||
| Show difference between Revision 1.193 and 1.194 | |||
| Revision 1.193 | jim | 2016/09/29 20:31:43 | +144 -0 |
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QM/MM interface from Marcelo Melo. | |||
| Show difference between Revision 1.192 and 1.193 | |||
| Revision 1.192 | jim | 2016/09/27 15:40:31 | +27 -0 |
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Extended Adaptive Biasing Force method from Haohao Fu and Christophe Chipot. | |||
| Show difference between Revision 1.191 and 1.192 | |||
| Revision 1.191 | jim | 2016/09/14 15:46:48 | +483 -0 |
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New CUDA kernels and PME from Antti-Pekka Hynninen. Enable with "useCUDA2 yes" and "usePMECUDA yes". | |||
| Show difference between Revision 1.190 and 1.191 | |||
| Revision 1.190 | jim | 2016/09/05 17:57:36 | +1 -0 |
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Update dependencies for aggregate virial calculation. | |||
| Show difference between Revision 1.189 and 1.190 | |||
| Revision 1.189 | jim | 2016/08/23 21:29:00 | +7 -0 |
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Optimized kernel for KNL. | |||
| Show difference between Revision 1.188 and 1.189 | |||
| Revision 1.188 | jim | 2016/07/21 20:33:26 | +211 -0 |
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Add obj/.exists dependencies to all targets in obj directory. | |||
| Show difference between Revision 1.187 and 1.188 | |||
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Filename: Makefile | |||
| Revision 1.1361 | jim | 2017/03/30 20:06:13 | +6 -4 |
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From Antti-Pekka Hynninen, offload bonded terms to GPU (bondedCUDA 0 to disable) and support non-orthorhombic periodic cell with new non-bonded and PME kernels. | |||
| Show difference between Revision 1.1360 and 1.1361 | |||
| Revision 1.1360 | jim | 2017/03/22 22:06:33 | +3 -1 |
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Build NAMD .c files with $(CC) instead of $(CXX), but still use $(CXXFLAGS) | |||
| Show difference between Revision 1.1359 and 1.1360 | |||
| Revision 1.1359 | jim | 2017/02/15 18:24:29 | +1 -1 |
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Support CUDA 8.0, which requires different gencode options to dlink cuFFT static library. | |||
| Show difference between Revision 1.1358 and 1.1359 | |||
| Revision 1.1358 | jim | 2016/12/21 15:42:24 | +1 -1 |
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Update to 2.12. | |||
| Show difference between Revision 1.1357 and 1.1358 | |||
| Revision 1.1357 | jim | 2016/11/01 22:01:10 | +1 -1 |
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Update to 2.12b1. | |||
| Show difference between Revision 1.1356 and 1.1357 | |||
| Revision 1.1356 | jim | 2016/10/07 16:14:01 | +1 -0 |
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Colvars update from Giacomo Fiorin and Jerome Henin. - Parallel calculation of center-of-mass based variables - Shared-memory parallel calculation of many variables (requires CkLoop) - Change in ABF convention: PLEASE SEE http://colvars.github.io/README-totalforce.md - Extended-system ABF method by the CZAR estimator - Histogram calculation on ensembles of variables, with optional weights - Probability distribution restraints - Contributed variable types: dipoleAngle (Alejandro Bernardin), groupCoordNum (Alan Grossfield) - Scripting command "cvcflags" to optimize performance of complex colvars - Scripting commands getappliedforce to gettotalforce to implement thermodynamic integration-based methods - Improved error handling in user input and Tcl scripts | |||
| Show difference between Revision 1.1355 and 1.1356 | |||
| Revision 1.1355 | jim | 2016/09/29 20:31:43 | +4 -0 |
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QM/MM interface from Marcelo Melo. | |||
| Show difference between Revision 1.1354 and 1.1355 | |||
| Revision 1.1354 | jim | 2016/09/27 15:40:31 | +4 -0 |
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Extended Adaptive Biasing Force method from Haohao Fu and Christophe Chipot. | |||
| Show difference between Revision 1.1353 and 1.1354 | |||
| Revision 1.1353 | jim | 2016/09/14 15:46:49 | +46 -18 |
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New CUDA kernels and PME from Antti-Pekka Hynninen. Enable with "useCUDA2 yes" and "usePMECUDA yes". | |||
| Show difference between Revision 1.1352 and 1.1353 | |||
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Filename: README.txt | |||
| Revision 1.15 | jim | 2017/02/08 22:56:16 | +3 -4 |
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Replace BioCoRE with ARBD and Lattice Microbes. | |||
| Show difference between Revision 1.14 and 1.15 | |||
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Filename: announce.txt | |||
| Revision 1.66 | jim | 2016/12/21 15:42:24 | +3 -3 |
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Update to 2.12. | |||
| Show difference between Revision 1.65 and 1.66 | |||
| Revision 1.65 | jim | 2016/11/01 22:01:10 | +25 -39 |
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Update to 2.12b1. | |||
| Show difference between Revision 1.64 and 1.65 | |||
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Filename: config | |||
| Revision 1.112 | jim | 2017/04/01 19:15:01 | +1 -1 |
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Update to Charm++ 6.8.0-beta1. | |||
| Show difference between Revision 1.111 and 1.112 | |||
| Revision 1.111 | jim | 2017/02/15 18:26:12 | +19 -1 |
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Add --cuda-dlink option to specify gencode options to dlink cuFFT static library. | |||
| Show difference between Revision 1.110 and 1.111 | |||
| Revision 1.110 | jim | 2016/10/20 20:50:56 | +1 -0 |
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Recognize ofi in Charm++ platform and add to NAMD platform string. | |||
| Show difference between Revision 1.109 and 1.110 | |||
| Revision 1.109 | jim | 2016/09/19 17:58:32 | +14 -3 |
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Add --python-prefix option, ignore Python 3 if installed. | |||
| Show difference between Revision 1.108 and 1.109 | |||
| Revision 1.108 | jim | 2016/09/13 20:36:25 | +6 -6 |
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Don't confuse CC and CXX environment variables for --cc and --cxx arguments. | |||
| Show difference between Revision 1.107 and 1.108 | |||
| Revision 1.107 | jim | 2016/09/03 19:13:05 | +34 -13 |
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Add support for spaces in cuda-prefix on Windows and cufft library. | |||
| Show difference between Revision 1.106 and 1.107 | |||
| Revision 1.106 | jim | 2016/07/29 21:16:16 | +30 -2 |
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Add config options for Intel Math Kernel Library. | |||
| Show difference between Revision 1.105 and 1.106 | |||
| Revision 1.105 | jim | 2016/07/28 15:24:33 | +4 -0 |
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Add arch files for Intel Xeon Phi KNL processor (self-hosted, not co-processor). | |||
| Show difference between Revision 1.104 and 1.105 | |||
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Filename: license.txt | |||
| Revision 1.8 | jim | 2016/10/20 21:20:09 | +35 -0 |
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Append CUB license. | |||
| Show difference between Revision 1.7 and 1.8 | |||
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Filename: notes.txt | |||
| Revision 1.121 | jim | 2017/04/01 19:15:01 | +8 -8 |
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Update to Charm++ 6.8.0-beta1. | |||
| Show difference between Revision 1.120 and 1.121 | |||
| Revision 1.120 | jim | 2016/12/21 16:56:56 | +28 -0 |
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Update for Omni-Path and KNL. | |||
| Show difference between Revision 1.119 and 1.120 | |||
| Revision 1.119 | jim | 2016/12/21 15:42:24 | +5 -5 |
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Update to 2.12. | |||
| Show difference between Revision 1.118 and 1.119 | |||
| Revision 1.118 | jim | 2016/11/04 21:08:08 | +2 -3 |
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Remove reference to BioCoRE. | |||
| Show difference between Revision 1.117 and 1.118 | |||
| Revision 1.117 | jim | 2016/11/01 22:01:10 | +5 -5 |
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Update to 2.12b1. | |||
| Show difference between Revision 1.116 and 1.117 | |||
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