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dd11c888af
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remove redundant entry
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2016-02-29 13:54:23 +01:00 |
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33a3c821d1
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Integrated pair_style morse/smooth/linear from stefan paquay in USER-MISC
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2016-02-28 14:26:51 +01:00 |
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445807e1f3
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Merge remote branch 'lammps-ro/master' into lammps-icms
Resolved Conflicts:
doc/Manual.txt
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2016-01-26 18:18:44 +01:00 |
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49051197a9
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14494 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-01-25 23:04:56 +00:00 |
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f6f88c2f28
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14455 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-01-15 19:40:18 +00:00 |
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f7e17e97e8
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14379 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-12-17 15:46:12 +00:00 |
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bb6de06eca
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dead code removal
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2015-12-16 12:26:34 -05:00 |
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5568b56ef2
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add check to fix SRP to print a warning, if it is pre-empted by other fixes
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2015-12-15 08:59:18 -05:00 |
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e7d896a459
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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
# Resolved Conflicts:
# doc/Manual.txt
# doc/improper_distance.txt
# doc/pair_mdf.txt
# python/lammps.py
# src/MANYBODY/pair_polymorphic.cpp
# src/MANYBODY/pair_polymorphic.h
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2015-12-10 06:29:32 -05:00 |
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93919c35bf
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14338 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-12-09 22:38:18 +00:00 |
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21260340e4
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14317 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-12-09 17:30:15 +00:00 |
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a473a42a9c
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14308 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-12-09 16:59:47 +00:00 |
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8446b8cc1b
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Merge branch 'srp-refactor' into lammps-icms
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2015-12-08 14:57:56 -05:00 |
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4f2c55d12e
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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
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2015-12-08 14:57:44 -05:00 |
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9e4bb887aa
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include bugfixes from tim sirk for pair srp to complete refactoring
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2015-12-08 14:55:20 -05:00 |
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32acf72146
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Simplified non-overlap condition
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14287 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-12-05 03:32:34 +00:00 |
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ddc83f6ed0
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add paolo raiteri's contributions README
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2015-12-02 18:06:58 -05:00 |
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aac7618475
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update paolo raiteri's code and docs to match LAMMPS' conventions.
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2015-12-02 17:31:54 -05:00 |
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f4523f2d8b
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import contributed code from paolo raiteri into USER-MISC
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2015-12-02 17:15:03 -05:00 |
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7edc6c2126
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code can run now from restart and data file with existing bond particles. energies consistently too low
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2015-12-01 19:02:22 -05:00 |
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2b526801f4
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implement the always-delete approach to srp. also make bptype a possible input parameter
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2015-12-01 17:09:16 -05:00 |
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b10ae0abaf
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14270 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-11-21 00:35:23 +00:00 |
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7bf781c1f6
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create ancillary fix SRP instance in pair srp constructor.
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2015-11-13 14:02:39 -05:00 |
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b741a77712
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14243 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-11-07 21:03:31 +00:00 |
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1e9a4cc4b8
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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
# Resolved Conflicts:
# doc/Manual.html
# doc/Manual.txt
# src/REAX/fix_reax_bonds.cpp
# src/REAX/fix_reax_bonds.h
# src/REAX/pair_reax.cpp
# src/USER-MGPT/pair_mgpt.cpp
# src/USER-SMTBQ/pair_smtbq.cpp
# src/lammps.cpp
# src/timer.cpp
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2015-10-31 10:54:08 -04:00 |
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354e20f431
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-30 20:04:06 +00:00 |
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9333dc8147
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make sure we return 0.0 in case no scalar compute condition is met
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2015-10-23 19:21:07 -04:00 |
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cee848f948
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14164 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-22 22:06:49 +00:00 |
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be8c761243
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remove obsolete code that has been replaced/renamed by steve
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2015-10-22 10:58:02 -04:00 |
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823cc16bdf
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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
# Resolved Conflicts:
# doc/Manual.html
# doc/Manual.txt
# doc/Section_start.txt
# doc/pair_hybrid.txt
# doc/pair_reax.html
# src/CORESHELL/pair_lj_cut_coul_long_cs.cpp
# src/KSPACE/pair_lj_cut_coul_long.cpp
# src/KSPACE/pair_lj_cut_coul_msm.cpp
# src/MC/fix_bond_break.cpp
# src/MC/fix_bond_break.h
# src/MC/fix_bond_create.cpp
# src/MC/fix_bond_create.h
# src/USER-FEP/pair_lj_cut_soft.cpp
# src/USER-MISC/README
# src/USER-MISC/fix_ti_spring.cpp
# src/output.cpp
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2015-10-22 08:17:31 -04:00 |
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8a10c55a3b
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14139 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-21 19:39:28 +00:00 |
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abe4c06219
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14138 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-21 19:34:58 +00:00 |
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b036260091
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14135 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-21 19:28:22 +00:00 |
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d145ae099e
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14134 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-21 19:27:14 +00:00 |
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9a878cdd67
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14128 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-21 18:29:37 +00:00 |
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685057a5b0
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remove dead code
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2015-10-15 16:46:08 -04:00 |
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01bc89804f
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make output format compatible with 64-bit atom tags
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2015-10-13 13:48:20 -04:00 |
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8cdb890b10
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add argument checking and handle timerstep counters with 64-bit integers properly
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2015-10-13 12:16:27 -04:00 |
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9b3877270c
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avoid potential NULL pointer dereference
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2015-10-12 16:02:28 -04:00 |
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47dff86b84
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remove dead code
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2015-10-12 15:13:10 -04:00 |
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ce2945e50e
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make sure energy is 0.0 in case Pair::ev_tally() is called for vflag but no eflag.
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2015-10-06 18:27:48 -04:00 |
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6854017f1c
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avoid appying uninitialized forces for short distances
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2015-10-06 17:45:12 -04:00 |
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f21ad07862
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plug (unlikely) memory leaks
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2015-10-03 11:15:55 -04:00 |
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00a9c05d2a
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need to include stdlib.h when using free()
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2015-10-02 12:11:29 -04:00 |
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6519239563
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remove unlikely potential memory leak and more LAMMPS conforming error handling
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2015-09-30 15:30:32 -04:00 |
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b09f5abaaa
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fix memory leak and off-by-one error
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2015-09-29 16:10:24 -04:00 |
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70d3f68ab7
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fix typo detected by coverity scan
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2015-09-29 14:47:50 -04:00 |
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2774069236
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avoid division by zero
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2015-09-29 13:28:18 -04:00 |
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38158c71d6
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check for positive return value before calling ftruncate()
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2015-09-29 12:07:32 -04:00 |
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b9592245ea
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allow variable size host string
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2015-09-28 17:09:53 -04:00 |
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