2106dce2b3
new fix halt command, other sundry small bug fixes
2016-10-18 13:11:40 -06:00
1f7693faf2
fix typo
2016-10-18 14:06:43 -04:00
2c5ea9fc61
reapply changes to the timer class that got lost somehow
2016-10-18 14:05:08 -04:00
3e88fb5355
Merge branch 'master' into collected-bugfixes
2016-10-18 13:54:15 -04:00
003581c6a8
final changes to fix halt
2016-10-18 11:16:28 -06:00
1f1c87235a
add support for "error continue" option, which resets the timer timeout setting after a soft exit
2016-10-18 12:21:27 -04:00
394c3bb504
add Timer::reset_timeout() API, that allows restoring the previous timeout setting after a forced timeout
2016-10-18 12:20:49 -04:00
954d536826
added bondmax method to fix halt
2016-10-18 09:27:01 -06:00
e7825ba21a
import fix halt prototype code with corrections for soft exit
2016-10-15 07:30:07 -04:00
e77e1f6b8e
replace complex solution to implement a soft exit with simpler one
2016-10-14 19:40:51 -04:00
909ec2c096
remove unused class members
2016-10-14 12:04:32 -04:00
f67975fd8a
apply proper initialization and remove redundant variable declaration
2016-10-14 07:37:06 -04:00
deceb9d5c6
remove assignment without effect
2016-10-14 07:31:52 -04:00
c9c66ca0bd
replace unsafe code
2016-10-14 07:28:25 -04:00
d07703efff
re-apply bugfix from two years ago
2016-10-14 07:27:40 -04:00
411ecca8df
plug memory leak
2016-10-14 07:27:14 -04:00
40f2310a2a
Merge pull request #218 from timattox/USER-DPD_fix_rx_init_bugfix
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USER-DPD fix_rx initialization bugfix
2016-10-13 16:56:19 -06:00
2c8a7a318a
bug fix for fix GCMC w/ fix shake, enhance of fix wall/gran/region with restarting
2016-10-13 16:55:53 -06:00
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
63e71cd45b
patch to add DPD-VV
2016-10-12 07:35:47 -06:00
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
f8a26dd158
update Timer::force_timeout() to trigger at next loop iteration
2016-10-12 07:26:03 -04:00
c24bf512f3
update #include statements for system includes
2016-10-12 00:00:53 -04:00
6b4ab0a390
update .gitignore
2016-10-12 00:00:21 -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
6f1162927a
Merge pull request #207 from timattox/USER-DPD_new_VV_for_DPD
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USER-DPD: add support for using VV with DPD
2016-10-11 13:39:25 -06:00
803dc57bfa
Merge pull request #214 from akohlmey/make-no-lib-no-mpiio
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make no-lib should also remove MPIIO and USER-LB packages
2016-10-11 12:42:53 -06:00
3e8e2911cc
Merge pull request #213 from akohlmey/improper-virial-bugfixes
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Improper virial bugfixes
2016-10-11 12:42:08 -06:00
04f5eadcf1
added LAST option to dump_modify thresh, more restart info printed out to screen
2016-10-11 12:39:52 -06:00
b00b40bccd
make no-lib should also remove MPIIO and USER-LB packages
2016-10-11 08:03:59 -04:00
ef079ae4eb
bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov, ICP RAS
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this closes #56
2016-10-10 23:56:36 -04:00
bb0bfd508b
Merge branch 'master' into improper-virial-bugfixes
2016-10-10 23:55:36 -04:00
ed8cc82713
Merge pull request #211 from akohlmey/add-respa-to-fix-flow-gauss
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Add respa support to fix flow/gauss
2016-10-10 13:59:01 -06:00
27dac02466
Merge pull request #209 from akohlmey/static-double-deallocation-workaround
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workaround for double free issue when using USER-COLVARS with with lammps python wrapper and python package
2016-10-10 13:58:16 -06:00
a2b0840064
USER-DPD: Add atom_style compatibility checks in fix_eos_*.cpp files.
2016-10-10 13:40:33 -04:00
144e6a8091
whitespace cleanup
2016-10-10 09:40:09 -04:00
e96ebb29bc
adjusted default respa level to be outermost
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(cherry picked from commit 7fc4d46a41
2016-10-10 09:38:53 -04:00
3ce178d43f
now understand how respa works in lammps
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(cherry picked from commit c829027e83
2016-10-10 09:38:52 -04:00
23781d6ec9
added respa to fix_flow_gauss, not fully understood yet
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(cherry picked from commit 8d9737b04d
2016-10-10 09:38:52 -04:00
fca6d721c0
completed synchronization with non-threaded version
2016-10-10 09:16:21 -04:00
dd192ca7ea
whitespace cleanup
2016-10-10 09:15:42 -04:00
e01e90eb96
workaround for double free issue when using USER-COLVARS with lammps code loaded as shared library into a standalone executable
2016-10-08 10:45:22 -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
615a2da044
Migrate changes from GRANULAR to USER-OMP
2016-10-06 21:48:06 -04:00
