e175a18bdb
be more thorough in initializing optional data in pair style dpd/fdt/energy
2016-11-18 16:18:47 -05:00
616420cda8
Initializing pointers in USER-DIFFRACTION and USER-DPD
2016-11-07 20:51:36 +01:00
35753b8f08
add error location propagation to force->bounds() and force->boundsbig()
2016-10-26 15:53:02 -04:00
909ec2c096
remove unused class members
2016-10-14 12:04:32 -04:00
fcb5271026
USER-DPD: Initialize the dpdThetaLocal array consistently in fix_rx
2016-10-12 15:56:45 -04:00
4958e114ba
USER-DPD bugfix: Properly initialize the local temperature averaging array.
2016-10-12 15:46:46 -04:00
4a5d9eaae2
Merge pull request #217 from akohlmey/small-fixes
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Collected small changes and bugfixes
2016-10-12 07:32:08 -06:00
4e3a55047f
Merge pull request #215 from timattox/USER-DPD_bugfix_for_dtsqrt
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USER-DPD Bugfix: reset_dt() is not called when I thought it should be called.
2016-10-12 07:30:10 -06:00
c24bf512f3
update #include statements for system includes
2016-10-12 00:00:53 -04:00
adc98e07df
whitespace cleanup in USER-DPD
2016-10-11 23:58:36 -04:00
2f07a627a2
Forgot to remove my call to reset_dt()
2016-10-11 16:30:41 -04:00
559637f4bc
USER-DPD Bugfix: reset_dt() is not called when I thought it should be called.
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Move the calculation of dtsqrt inside FixShardlow::initial_integrate()
2016-10-11 16:11:29 -04:00
fbf7df14b5
Merge pull request #212 from timattox/USER-DPD_fix_eos_atom_style_checks
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USER-DPD: Add atom_style compatibility checks in fix_eos_*.cpp files.
2016-10-11 13:40:00 -06:00
a2b0840064
USER-DPD: Add atom_style compatibility checks in fix_eos_*.cpp files.
2016-10-10 13:40:33 -04:00
9507a786f0
USER-DPD: whitespace and indentation fixes
2016-10-07 15:59:47 -04:00
e27ed6c94a
USER-DPD: Added support to use VV integrator with USER-DPD if desired.
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Includes documentation and examples.
NOTE: VV requires very small timesteps under isoenergetic conditions.
Consider using fix_shardlow instead, since this VV support is
primarily for comparison purposes.
2016-10-07 15:03:30 -04:00
60a031ebac
Merge branch 'USER-DPD_pair_exp6_rx_mathfix' of https://github.com/timattox/lammps_USER-DPD into small-changes
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This closes #201
2016-10-06 14:28:08 -04:00
27e76a70b9
Merge branch 'USER-DPD_hybrid_atom_bugfix' of https://github.com/timattox/lammps_USER-DPD into small-changes
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This closes #200
2016-10-06 14:27:27 -04:00
e1e9a5c126
USER-DPD: math corrections in pair_exp6_rx.cpp (by Jim Larentzos)
2016-10-06 13:49:47 -04:00
d31121b18c
USER-DPD: bugfix in unpack_comm_hybrid(); now works with hybrid atom style
2016-10-06 13:21:27 -04:00
f9f955d5b5
update include statement format
2016-10-05 22:34:44 -04:00
cff65b956a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15355 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-22 22:52:03 +00:00
472fe29a89
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15328 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-15 23:12:28 +00:00
a33753ae6f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15278 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-09 20:57:00 +00:00
a329a724b2
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15253 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-01 23:31:52 +00:00
ab2fe0113e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15223 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-28 13:20:05 +00:00
d55f968432
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15203 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-17 23:48:15 +00:00
9fbe666677
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15119 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-07 15:20:33 +00:00
2927a9aee1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15118 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-07 15:20:19 +00:00
876b033ea8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-05-31 16:33:07 +00:00
edbb8bc31d
Fixed uninitialized variables
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15066 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-05-25 20:09:34 +00:00
3fc88d9205
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15044 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-05-12 14:16:38 +00:00
6e5353e844
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15025 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-05-11 20:25:03 +00:00
e4ea9c0658
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14655 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-02-17 15:56:48 +00:00
b2d417f5d7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14552 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-02-04 20:39:00 +00:00
de6ff01ba7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14542 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-02-03 21:33:41 +00:00
