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7c7468ffc2
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Change c->cpp for better integration with makefile
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2017-06-11 11:29:23 +02:00 |
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bab292b551
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Create package USER-MEAMC
Step 1: very literal translation of lib/meam
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2017-06-11 11:29:23 +02:00 |
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daa77176ad
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add restart support to fix deform. only "initial" data is restored and some consistency check performed
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2017-06-10 17:28:17 -04:00 |
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8f18c284d3
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add crude check to print warning when using compute cnp/atom on multi-type system
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2017-06-10 17:08:07 -04:00 |
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06915162b0
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whitespace cleanup
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2017-06-10 16:56:54 -04:00 |
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a849f35dcd
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adjust compute cnp/atom to match the documentation. need to skip atoms not in compute group.
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2017-06-10 16:55:42 -04:00 |
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4c69bbcf5c
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apply rigid body check to displace_atoms command
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2017-06-10 11:37:54 -04:00 |
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dd44189d1f
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fix bug in compute orientorder/atom argument parsing
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2017-06-10 04:35:11 -04:00 |
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2f6bbcfbbc
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output detailed multi-thread performance data only with "timer full"
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2017-06-09 15:11:40 -04:00 |
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2686b7f830
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simplify compatibility check for fix reax/c/bonds with pair styles
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2017-06-09 14:39:52 -04:00 |
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d3a863e7af
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when identifying molecules/clusters fall back to unfiltered coordinates for ghost atoms
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2017-06-09 14:35:12 -04:00 |
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3c8e75ad59
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Add missing sync/modify to fix_shardlow_kokkos
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2017-06-09 10:57:35 -06:00 |
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64e8000720
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expand error message requiring a reax/c derived pair style
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2017-06-09 11:42:35 -04:00 |
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c51cadcc6c
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Fixing CUDA runtime issues in fix_shardlow_kokkos
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2017-06-09 09:31:37 -06:00 |
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c160d0cd5e
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fix reax/c/species/omp doesn't is not needed anymore
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2017-06-09 11:04:11 -04:00 |
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9222278fb5
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match reax/c pair style variants against prefix and not full name
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2017-06-09 11:00:16 -04:00 |
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bdf03757e6
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MAINT: Simplified GPL headers.
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2017-06-08 23:20:21 +02:00 |
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c81bc108f9
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DOC: Updated dump_modify and dump netcdf documentation.
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2017-06-08 23:19:38 +02:00 |
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10d2e7c380
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MAINT: DumpNetCDF and DumpNetCDFMPIIO need access to thermo output.
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2017-06-08 23:18:54 +02:00 |
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bd83c7c7f9
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MAINT: Updated contact data and fixed typos.
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2017-06-08 23:02:22 +02:00 |
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d51cee1b82
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MAINT: Turned 'global' options into a 'thermo yes'/'thermo no' option that enables dumping of thermo data to the netcdf file (for parallel NetCDF/MPIIO variant).
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2017-06-08 22:58:27 +02:00 |
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be476c9e1d
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MAINT: Turned 'global' options into a 'thermo yes'/'thermo no' option that enables dumping of thermo data to the netcdf file.
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2017-06-08 22:43:10 +02:00 |
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86497949f2
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Fixing CUDA runtime issues in fix_shardlow_kokkos
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2017-06-08 13:40:20 -06:00 |
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b4b7310884
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Fixing CUDA runtime issues in pair_exp6_rx_kokkos
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2017-06-08 13:33:23 -06:00 |
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0ecdb99885
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fix uninitialized data access as reported by @martok in #174
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2017-06-08 13:50:17 -04:00 |
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046900cd51
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Merge pull request #26 from timattox/USER-DPD_GBhacks_optimize
Reduce memory churn in several files
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2017-06-08 10:50:36 -06:00 |
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00ce15d043
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Remove tpls dir
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2017-06-08 10:43:19 -06:00 |
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5c1d17d1c0
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Updating Kokkos lib to v2.03.05
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2017-06-08 10:42:08 -06:00 |
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43cfa10ea4
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Reduce memory churn in pair_multi_lucy_rx_kokkos
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2017-06-08 09:58:10 -06:00 |
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6f24c58c1a
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Reduce memory churn in fix_rx_kokkos
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2017-06-08 09:52:00 -06:00 |
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611bb6f130
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Reduce memory churn in pair_table_rx_kokkos
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2017-06-08 09:31:51 -06:00 |
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afd4f5b0a6
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Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
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2017-06-07 17:37:13 -04:00 |
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31a734b03d
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sbmask function should be flagged as const indicating no side effects
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2017-06-07 17:10:33 -04:00 |
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2e728972e2
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make pair styles lj/cut/tip4p/long/omp, lj/long/tip4p/long and lj/long/tip4p/long/omp consistent with the reset of tip4p styles
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2017-06-07 17:09:45 -04:00 |
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520ab26bd9
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Fixing more CUDA runtime issues
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2017-06-07 15:07:53 -06:00 |
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36c8b26fef
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BUG: DumpNCMPIIO is now called DumpNetCDFMPIIO
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2017-06-07 14:01:36 +02:00 |
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99ef36f440
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MAINT: Switched NetCDF from 64BIT_OFFSET to 64BIT_DATA which can handle frames (of unlimited dimension) > 2 GB. This becomes important for system sizes 100 Mio atoms and upwards.
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2017-06-07 13:52:33 +02:00 |
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a2edef7c9c
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local variable fp in pair style eam/cd was shadowing class member. renamed local variable to fptr
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2017-06-07 00:23:53 -04:00 |
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1f9504c546
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some more bookkeeping updates triggered by the lj/sf style removal
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2017-06-06 17:31:45 -04:00 |
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04ebd81ac5
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minor whitespace cleanup
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2017-06-06 17:26:18 -04:00 |
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5cb56796a2
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alias pair style lj/sf to lj/smooth/linear and remove/update related files
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2017-06-06 17:26:06 -04:00 |
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0c1b87c8cf
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Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
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2017-06-06 16:27:07 -04:00 |
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cd67eaa5f4
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update e-mail and affiliation for stefan paquay in USER-MANIFOLD related files
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2017-06-06 16:26:57 -04:00 |
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18dee3f78e
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Added Gaussian bump. Updated e-mail address.
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2017-06-06 16:03:09 -04:00 |
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13643e185c
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Merge branch 'USER-MANIFOLD-gaussian-bump'
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2017-06-06 15:47:41 -04:00 |
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efe60bf991
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Fixing more CUDA runtime issues
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2017-06-06 13:10:04 -06:00 |
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36cbe43978
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Fixing some CUDA runtime issues in npair_ssa_kokkos
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2017-06-06 10:51:26 -06:00 |
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06c8e95774
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corrected the fix_neb documentation
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2017-06-06 14:20:54 +02:00 |
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d437650c77
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make certain Domain::box_change is initialized before use
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2017-06-06 08:08:10 -04:00 |
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46c5cbae8f
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update rigid fix documentation for added reinit keyword
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2017-06-05 18:04:09 -04:00 |
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