lammps/srcmaster
lammps/src
master
History Graph
History Graph
Commit | Author | Details | Committed | |||
---|---|---|---|---|---|---|
954d536826ee | Steve Plimpton | added bondmax method to fix halt | Oct 18 2016 | |||
c5513c4f7503 | Axel Kohlmeyer | provide an accessor for names of LAMMPS variables | Oct 18 2016 | |||
e7825ba21a0b | Axel Kohlmeyer | import fix halt prototype code with corrections for soft exit | Oct 15 2016 | |||
e77e1f6b8ea6 | Axel Kohlmeyer | replace complex solution to implement a soft exit with simpler one | Oct 15 2016 | |||
909ec2c09658 | Axel Kohlmeyer | remove unused class members | Oct 14 2016 | |||
f67975fd8adf | Axel Kohlmeyer | apply proper initialization and remove redundant variable declaration | Oct 14 2016 | |||
deceb9d5c6a4 | Axel Kohlmeyer | remove assignment without effect | Oct 14 2016 | |||
c9c66ca0bd1a | Axel Kohlmeyer | replace unsafe code | Oct 14 2016 | |||
d07703efff5c | Axel Kohlmeyer | re-apply bugfix from two years ago | Oct 14 2016 | |||
411ecca8df96 | Axel Kohlmeyer | plug memory leak | Oct 14 2016 | |||
40f2310a2ab5 | sjplimp/GitHub | Merge pull request #218 from timattox/USER-DPD_fix_rx_init_bugfix | Oct 14 2016 | |||
2c8a7a318a4a | Steve Plimpton | bug fix for fix GCMC w/ fix shake, enhance of fix wall/gran/region with… | Oct 14 2016 | |||
fcb52710267a | Tim Mattox | USER-DPD: Initialize the dpdThetaLocal array consistently in fix_rx | Oct 12 2016 | |||
4958e114bac6 | Tim Mattox | USER-DPD bugfix: Properly initialize the local temperature averaging array. | Oct 12 2016 | |||
63e71cd45b27 | Steve Plimpton | patch to add DPD-VV | Oct 12 2016 | |||
4a5d9eaae23c | sjplimp/GitHub | Merge pull request #217 from akohlmey/small-fixes | Oct 12 2016 | |||
4e3a55047f0e | sjplimp/GitHub | Merge pull request #215 from timattox/USER-DPD_bugfix_for_dtsqrt | Oct 12 2016 | |||
f8a26dd158ff | Axel Kohlmeyer | update Timer::force_timeout() to trigger at next loop iteration | Oct 12 2016 | |||
2e8edbd2b973 | Axel Kohlmeyer | USER-SMD was missing from PACKLIB variable | Oct 12 2016 | |||
da66c1e649bb | Axel Kohlmeyer | update #include directives to match current LAMMPS coding conventions | Oct 12 2016 | |||
c24bf512f31a | Axel Kohlmeyer | update #include statements for system includes | Oct 12 2016 | |||
6b4ab0a39044 | Axel Kohlmeyer | update .gitignore | Oct 12 2016 | |||
adc98e07df5d | Axel Kohlmeyer | whitespace cleanup in USER-DPD | Oct 12 2016 | |||
69cb83170599 | Axel Kohlmeyer | import dump nc and dump nc/mpiio from lammps-netcdf as USER-NC-DUMP package by… | Oct 12 2016 | |||
ecb03dd2dfda | Axel Kohlmeyer | import lammps-netcdf code as USER-NC-DUMP package | Oct 12 2016 | |||
2f07a627a27d | Tim Mattox | Forgot to remove my call to reset_dt() | Oct 11 2016 | |||
559637f4bcae | Tim Mattox | USER-DPD Bugfix: reset_dt() is not called when I thought it should be called. | Oct 11 2016 | |||
fbf7df14b55f | sjplimp/GitHub | Merge pull request #212 from timattox/USER-DPD_fix_eos_atom_style_checks | Oct 11 2016 | |||
6f1162927a78 | sjplimp/GitHub | Merge pull request #207 from timattox/USER-DPD_new_VV_for_DPD | Oct 11 2016 | |||
803dc57bfa23 | sjplimp/GitHub | Merge pull request #214 from akohlmey/make-no-lib-no-mpiio | Oct 11 2016 | |||
3e8e2911cc15 | sjplimp/GitHub | Merge pull request #213 from akohlmey/improper-virial-bugfixes | Oct 11 2016 | |||
04f5eadcf14a | Steve Plimpton | added LAST option to dump_modify thresh, more restart info printed out to screen | Oct 11 2016 | |||
b00b40bccdfd | Axel Kohlmeyer | make no-lib should also remove MPIIO and USER-LB packages | Oct 11 2016 | |||
ef079ae4eb87 | Axel Kohlmeyer | bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov, ICP RAS | Oct 11 2016 | |||
bb0bfd508b2f | Axel Kohlmeyer | Merge branch 'master' into improper-virial-bugfixes | Oct 11 2016 | |||
ed8cc827137c | sjplimp/GitHub | Merge pull request #211 from akohlmey/add-respa-to-fix-flow-gauss | Oct 10 2016 | |||
27dac0246604 | sjplimp/GitHub | Merge pull request #209 from akohlmey/static-double-deallocation-workaround | Oct 10 2016 | |||
a2b084006467 | Tim Mattox | USER-DPD: Add atom_style compatibility checks in fix_eos_*.cpp files. | Oct 10 2016 | |||
144e6a809157 | Axel Kohlmeyer | whitespace cleanup | Oct 10 2016 | |||
e96ebb29bc59 | Steven Strong/Axel Kohlmeyer | adjusted default respa level to be outermost | Oct 10 2016 | |||
3ce178d43f9d | Steven Strong/Axel Kohlmeyer | now understand how respa works in lammps | Oct 10 2016 | |||
23781d6ec9a6 | Steven Strong/Axel Kohlmeyer | added respa to fix_flow_gauss, not fully understood yet | Oct 10 2016 | |||
fca6d721c035 | Axel Kohlmeyer | completed synchronization with non-threaded version | Oct 10 2016 | |||
dd192ca7ea15 | Axel Kohlmeyer | whitespace cleanup | Oct 10 2016 | |||
e01e90eb965c | Axel Kohlmeyer | workaround for double free issue when using USER-COLVARS with lammps code… | Oct 8 2016 | |||
9507a786f013 | Tim Mattox | USER-DPD: whitespace and indentation fixes | Oct 7 2016 | |||
e27ed6c94a2e | Tim Mattox | USER-DPD: Added support to use VV integrator with USER-DPD if desired. Includes… | Oct 7 2016 | |||
615a2da044a3 | Richard Berger | Migrate changes from GRANULAR to USER-OMP | Oct 7 2016 | |||
54fc194e5b33 | sjplimp/GitHub | Merge pull request #199 from akohlmey/small-changes | Oct 6 2016 | |||
b3d2fb91bb6c | Steve Plimpton | new fix wall/gran/region command, REBO bug fix, new example log files | Oct 6 2016 | |||
19984c9bd17c | Axel Kohlmeyer | Revert "bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov… | Oct 6 2016 | |||
f92618a33b74 | Axel Kohlmeyer | Revert "bugfix for virial tally for improper style umbrella from Steven… | Oct 6 2016 | |||
887981cfaa29 | Axel Kohlmeyer | bugfix for virial tally for improper style umbrella from Steven Vandenbrande (U… | Oct 6 2016 | |||
c2134575508a | sjplimp/GitHub | Merge pull request #197 from giacomofiorin/colvars_2016-10-05 | Oct 6 2016 | |||
60a031ebacef | Axel Kohlmeyer | Merge branch 'USER-DPD_pair_exp6_rx_mathfix' of https://github. | Oct 6 2016 | |||
27e76a70b9d7 | Axel Kohlmeyer | Merge branch 'USER-DPD_hybrid_atom_bugfix' of https://github. | Oct 6 2016 | |||
e1e9a5c12604 | Tim Mattox | USER-DPD: math corrections in pair_exp6_rx.cpp (by Jim Larentzos) | Oct 6 2016 | |||
d31121b18cde | Tim Mattox | USER-DPD: bugfix in unpack_comm_hybrid(); now works with hybrid atom style | Oct 6 2016 | |||
83bcdb6a5053 | Axel Kohlmeyer | bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov, ICP RAS | Oct 6 2016 | |||
4921dc18a058 | Axel Kohlmeyer | bugfix for virial tally for improper style umbrella from Steven Vandenbrande (U… | Oct 6 2016 | |||
f9f955d5b5d0 | Axel Kohlmeyer | update include statement format | Oct 6 2016 | |||
969d3cf4b0c4 | Giacomo Fiorin | Colvars update: make ABF check that the colvar isn't using already… | Oct 6 2016 | |||
02bfa898eeb1 | Steve Plimpton | adjustments to balancing weights and factors, also XOR op for formulas, if… | Oct 5 2016 | |||
030df745bc57 | sjplimp/GitHub | Merge pull request #193 from akohlmey/eam-bugfix | Oct 5 2016 | |||
c46be7db625e | Steve Plimpton | changes to imbalance weight factors | Oct 5 2016 | |||
4381db846bcb | Axel Kohlmeyer | correct the bug discovered by stan due to uninitialized scale factors for… | Oct 4 2016 | |||
11c2892e54cf | Steve Plimpton | Merge branch 'restrict-weights-and-weight-factors' of https://github. | Oct 4 2016 | |||
e07936277635 | sjplimp/GitHub | Merge pull request #190 from akohlmey/small-bufixes-and-enhancements | Oct 4 2016 | |||
c3ff8812b34d | Steve Plimpton | added XOR operator to variable command | Oct 4 2016 | |||
a3e05a2bac7d | Axel Kohlmeyer | permission cleanup | Oct 1 2016 | |||
035279de8762 | Axel Kohlmeyer | correct logic bug in bufix for fix tmd | Oct 1 2016 | |||
91edee25302a | sjplimp/GitHub | Merge pull request #186 from akohlmey/small-bugfixes | Sep 30 2016 | |||
b9d0f96a1923 | Steve Plimpton | change purge target in Makefile, also fixed one issue with Make.py | Sep 30 2016 | |||
d45e333f7c47 | Axel Kohlmeyer | restrict choice of weight factors and guarantee that weights are >= 0.001 | Sep 30 2016 | |||
5bb85b482d71 | Axel Kohlmeyer | remove unused variable | Sep 30 2016 | |||
d4b074d85b68 | Axel Kohlmeyer | enable dynamic groups for fix dt/reset | Sep 30 2016 | |||
cb7bd2799e7e | Axel Kohlmeyer | flag header as C++ to emacs | Sep 30 2016 | |||
0eeb24073051 | Axel Kohlmeyer | whitespace cleanup, fix bug in looking for empty strings, improve read… | Sep 30 2016 | |||
c88acc961340 | Axel Kohlmeyer | make reader for target geometry file more resilient | Sep 30 2016 | |||
a315dcda9b84 | Axel Kohlmeyer | remove dead code | Sep 29 2016 | |||
f6c77c3aba63 | Axel Kohlmeyer | support dynamic groups with run style respa | Sep 29 2016 | |||
596b260f5d48 | sjplimp/GitHub | Merge pull request #45 from akohlmey/small-bugfixes | Sep 29 2016 | |||
446e7e736936 | Steve Plimpton | patch for allowing prd command to work with sorted atoms | Sep 29 2016 | |||
8c1d0031c999 | Axel Kohlmeyer | correct typo in Make.py | Sep 28 2016 | |||
1adf3858a9bf | Axel Kohlmeyer | correct bug and synchronize fix addforce respa level init with other fixes | Sep 27 2016 | |||
35705217f4bb | Steve Plimpton | enable multi-processor NEB replicas | Sep 27 2016 | |||
9a2f7386731e | Steve Plimpton | sync with SVN | Sep 27 2016 | |||
f9c204972474 | Axel Kohlmeyer | need to ignore new fix cmap sources | Sep 27 2016 | |||
e1c6b6b7d153 | Axel Kohlmeyer | correctly handle exceptions raised from subprocess module | Sep 27 2016 | |||
f9677e6d7b71 | Steve Plimpton | released version of weighted balancing | Sep 27 2016 | |||
2af5c75f4269 | Axel Kohlmeyer | correct issue from merge | Sep 27 2016 | |||
158599fca211 | Axel Kohlmeyer | Merge branch 'balance2' into weighted-balancing | Sep 27 2016 | |||
c31b026797cf | Axel Kohlmeyer | Merge branch 'integration' into weighted-balancing | Sep 26 2016 | |||
47b52ed2ddf4 | Axel Kohlmeyer | Merge branch 'integration' into balance2 | Sep 26 2016 | |||
b97b9dd66188 | Steve Plimpton | new fix cmap command | Sep 26 2016 | |||
86d17a578411 | sjplimp/GitHub | Merge pull request #42 from akohlmey/redo-fix-ti-spring-fixes | Sep 23 2016 | |||
c00cd6192d9c | sjplimp/GitHub | Merge pull request #41 from akohlmey/doc-fixes | Sep 23 2016 | |||
fc031c34bddd | sjplimp/GitHub | Merge pull request #40 from akohlmey/eam-fixes-for-scale | Sep 23 2016 | |||
d730cda2480f | sjplimp/GitHub | Merge pull request #37 from rbberger/library_interface_abort | Sep 23 2016 | |||
6f4b7268ded6 | Steve Plimpton | sync with SVN | Sep 23 2016 |
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