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0449d00dca
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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
# Conflicts:
# doc/Manual.html
# doc/Manual.txt
# python/install.py
# python/lammps.py
# src/read_restart.cpp
# src/write_restart.cpp
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2015-07-03 07:37:10 -04:00 |
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90664ccd41
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dummy entry for memory info
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2015-07-02 20:24:38 -04:00 |
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8db4d80726
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13513 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-02 23:10:37 +00:00 |
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ccfea31ae5
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13512 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-02 23:10:34 +00:00 |
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79e142b2ca
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13511 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-02 19:09:11 +00:00 |
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e1f553b9bd
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support to output total CPU and wall time usage
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2015-07-02 14:18:54 -04:00 |
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3e3209e7e3
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compute and output the total walltime at the end of a LAMMPS script.
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2015-07-02 14:18:31 -04:00 |
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050244f229
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13510 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-02 14:26:05 +00:00 |
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32f313c2db
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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
# Conflicts:
# doc/Manual.html
# doc/Manual.txt
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2015-07-02 08:34:17 -04:00 |
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38af3b0ffb
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13508 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-02 00:48:15 +00:00 |
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5db1b37955
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13507 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-02 00:48:12 +00:00 |
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ade2dca6af
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13506 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-02 00:45:28 +00:00 |
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7579964db7
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13505 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-02 00:44:28 +00:00 |
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b3242e1962
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13504 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-02 00:44:17 +00:00 |
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7abe03a595
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13503 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-02 00:43:29 +00:00 |
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90d0dd27d2
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13502 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-02 00:39:44 +00:00 |
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65f55e7023
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13501 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-02 00:39:19 +00:00 |
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a67cb06856
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Fixing small Kokkos bug
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13500 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-01 21:52:07 +00:00 |
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2b605e29db
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Describes new QUIP directory structure
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13499 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-01 21:02:16 +00:00 |
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fe0bf706ec
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Small bug fix for Kokkos charmm pair styles
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13498 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-01 19:56:10 +00:00 |
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e991597c60
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include update/bugfix for compute ackland/atom from brian barnes
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2015-07-01 13:34:23 -04:00 |
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afd2f6bde8
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Fixing small bug in run-style verlet split
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13497 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-01 15:54:23 +00:00 |
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721b312498
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Fixing small bug in Kokkos pair styles with long-range Coulombics
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13496 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-01 15:51:02 +00:00 |
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d47d0de2b2
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simpler way to determine the source file location
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2015-06-29 23:12:20 -04:00 |
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7ecae004e4
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Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps-icms
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2015-06-29 15:04:00 -04:00 |
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567d5a49cf
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find LAMMPS shared object location for ctypes loading from introspection
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2015-06-29 15:02:37 -04:00 |
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6b8b7c14a6
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compile qm/mm library with -fPIC to be compatible with shared library builds
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2015-06-29 14:36:36 -04:00 |
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b0f70de6f5
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update handling of PATH environment to no longer kill it if too long
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2015-06-27 15:22:07 -04:00 |
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0b819b40d6
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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
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2015-06-27 15:19:56 -04:00 |
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48445741dd
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13494 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-06-26 17:33:25 +00:00 |
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12b5742f6c
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Updated to new QUIP directory structure
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13493 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-06-23 23:18:51 +00:00 |
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417a56728c
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more fixes for C++11 compatibility
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2015-06-17 16:40:25 -04:00 |
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d35e3291a3
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removed dead code and silence warnings about C++ standard violations
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2015-06-17 15:56:14 -04:00 |
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8a6f242800
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fix OpenMP incompatibility when using CUDA through nvcc
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2015-06-17 13:53:43 -04:00 |
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cfdc159e39
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where did the intel package examples go?
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2015-06-16 16:25:01 -04:00 |
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4e8b188ad0
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there are no intel examples anymore which breaks cross-compilation
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2015-06-16 15:19:50 -04:00 |
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47684c8f6e
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fix bug in MPI_Type_contiguous in MPI STUBS library
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2015-06-16 15:19:22 -04:00 |
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b951eda107
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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
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2015-06-16 07:45:56 -04:00 |
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6c44021305
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indicate whether groups are dynamic or static
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2015-06-15 17:58:53 -04:00 |
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bfe96b8a90
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initialize cached result data fields for variables to "(undefined)"
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2015-06-15 17:54:13 -04:00 |
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bc5b582463
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improved output format. single output in parallel runs
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2015-06-15 17:44:13 -04:00 |
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c1a0e3dd5d
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update documentation for patch by tim sirk
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2015-06-15 17:23:59 -04:00 |
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db1599c2ec
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remove trailing whitespace from SRP code
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2015-06-15 16:44:33 -04:00 |
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a58542235c
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create unique fix ids, so that pair_style srp can be used multiple times
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2015-06-15 16:42:02 -04:00 |
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8e12509c39
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patch from tim sirk that allows applying pair_style srp to all bonds
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2015-06-15 16:37:38 -04:00 |
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7e60659394
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allow to request multiple info categories at a time and add support for dumps
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2015-06-14 13:47:33 -04:00 |
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e237039c5c
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add documentation for info command
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2015-06-13 23:19:33 -04:00 |
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07983068ff
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output lists of computes, fixes and regions as well
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2015-06-13 22:46:01 -04:00 |
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a502ab3f83
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add box info to system output
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2015-06-13 21:18:12 -04:00 |
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c461e88700
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use more compact format for system output
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2015-06-13 17:31:31 -04:00 |
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