History Graph
History Graph
Commit | Author | Details | Committed | |||
---|---|---|---|---|---|---|
53e4ee4f2dc9 | Axel Kohlmeyer | need to re-init timers after initial setup | Sep 26 2017 | |||
a500048c9c4a | Axel Kohlmeyer | remove bogus version of temper/npt command | Sep 18 2017 | |||
6aa756968d40 | Amulya/GitHub | Temper_NPT and example | Aug 18 2017 | |||
be25a7d9a424 | Axel Kohlmeyer | updated comment for fix neb by steve | Aug 9 2017 | |||
d2610d9e7c0d | Steve Plimpton | minor changes to NEB doc pages and examples | Jun 20 2017 | |||
8988b692a392 | Emile Maras | modified the documentation, first and last freeend can have different spring… | Jun 19 2017 | |||
c97415aefab7 | Emile Maras | corrected the initial free end | Jun 19 2017 | |||
9b9f6d6fe2f4 | Steve Plimpton | USER-INTEL upgrade from M Brown | Jun 17 2017 | |||
e03cc994673e | Emile Maras | made the command options more lammps standard style | Jun 2 2017 | |||
c904cfb8bc5f | Emile Maras | removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus… | May 29 2017 | |||
4002dce63984 | Axel Kohlmeyer | restore explicit NAN constants in output | May 23 2017 | |||
c801cdd81fe0 | Axel Kohlmeyer | some more formatting cleanup in fix neb | May 23 2017 | |||
9008a3119009 | Axel Kohlmeyer | more formatting cleanup | May 23 2017 | |||
62601678cdde | Axel Kohlmeyer | when growing arrays with reallocate, always check against atom->nmax and not… | May 22 2017 | |||
081910adbc41 | Axel Kohlmeyer | do not try to free null communicators | May 22 2017 | |||
f73fd0625d53 | Axel Kohlmeyer | rename nall class member to numall to avoid confusion with the common… | May 22 2017 | |||
7185db98b4c7 | Axel Kohlmeyer | NEBLongRange was incorrectly set to false by default. revert to true. | May 22 2017 | |||
3fd91a239ff0 | Axel Kohlmeyer | avoid use '&&' and '||' instead of 'and' and 'or' for consistency | May 22 2017 | |||
546aed7ccde8 | Axel Kohlmeyer | plug some memory leaks | May 19 2017 | |||
6ef79d371541 | Axel Kohlmeyer | silence several compiler warnings | May 19 2017 | |||
c2bf3269acf4 | Axel Kohlmeyer | formatting cleanup. combine 8 MPI_Allreduce() calls into 1 | May 19 2017 | |||
069f3e746b46 | Emile Maras | small formating changes | May 18 2017 | |||
8daba0115142 | Emile Maras | some small formating change but does not work anymore | May 18 2017 | |||
640edbc1d40e | Emile Maras | added several features to the NEB | May 18 2017 | |||
49dd9449b875 | Steve Plimpton | fix gcmc updates from Aidan, trimming of output for replica commands | Apr 11 2017 | |||
7dd60f97377a | Richard Berger | Fix typos in src files | Mar 6 2017 | |||
f6a819580c6b | Steve Plimpton | pair TIP4P bug fix for cutoffs >> box size | Jan 6 2017 | |||
ae5764beac4e | Steve Plimpton | added functionity to lib interface | Dec 14 2016 | |||
5ff5bc2a6ce2 | Axel Kohlmeyer | avoid issues detected by coverity scan | Nov 29 2016 | |||
db0524278a69 | Anders Hafreager | Initializing pointers in PERI, QEQ and REPLICA | Nov 7 2016 | |||
f9a9e27f5a9a | Axel Kohlmeyer | add error location propagation to atom->set_mass() and atom->check_mass() | Oct 26 2016 | |||
1a108572441d | Axel Kohlmeyer | make PRD code compatible with -DLAMMPS_BIGBIG | Oct 19 2016 | |||
a315dcda9b84 | Axel Kohlmeyer | remove dead code | Sep 29 2016 | |||
6897cc803f19 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15671 f3b2605a-c512-4ea7… | Sep 29 2016 | |||
f511c177c694 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15670 f3b2605a-c512-4ea7… | Sep 28 2016 | |||
56b0856e2feb | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15661 f3b2605a-c512-4ea7… | Sep 27 2016 | |||
f280bd32a669 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15647 f3b2605a-c512-4ea7… | Sep 27 2016 | |||
53eac4431d50 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15646 f3b2605a-c512-4ea7… | Sep 27 2016 | |||
876b033ea862 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7… | May 31 2016 | |||
eb8fdc4ab680 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14831 f3b2605a-c512-4ea7… | Apr 15 2016 | |||
8e36364f5cea | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14805 f3b2605a-c512-4ea7… | Apr 7 2016 | |||
4e199dd5bdbc | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14424 f3b2605a-c512-4ea7… | Jan 12 2016 | |||
354e20f43157 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7… | Oct 30 2015 | |||
cee848f94865 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14164 f3b2605a-c512-4ea7… | Oct 23 2015 | |||
8a10c55a3b2c | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14139 f3b2605a-c512-4ea7… | Oct 21 2015 | |||
9a878cdd6718 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14128 f3b2605a-c512-4ea7… | Oct 21 2015 | |||
ce59e32d1cf6 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13937 f3b2605a-c512-4ea7… | Aug 28 2015 | |||
365d1190a2ca | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13830 f3b2605a-c512-4ea7… | Aug 4 2015 | |||
afd2f6bde817 | stamoor | Fixing small bug in run-style verlet split | Jul 1 2015 | |||
84a5ec39ec21 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13278 f3b2605a-c512-4ea7… | Mar 24 2015 | |||
53d8975ee41a | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12829 f3b2605a-c512-4ea7… | Dec 13 2014 | |||
aeb7fec23aa9 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12814 f3b2605a-c512-4ea7… | Dec 2 2014 | |||
21ac09ad9c9c | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12715 f3b2605a-c512-4ea7… | Nov 18 2014 | |||
7518fae9bcff | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12641 f3b2605a-c512-4ea7… | Oct 21 2014 | |||
65a76deb45b1 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12208 f3b2605a-c512-4ea7… | Jul 28 2014 | |||
191c90e48e24 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11860 f3b2605a-c512-4ea7… | May 1 2014 | |||
3efa520d075b | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11855 f3b2605a-c512-4ea7… | Apr 30 2014 | |||
f461504c9398 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11829 f3b2605a-c512-4ea7… | Apr 18 2014 | |||
09168613150e | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11777 f3b2605a-c512-4ea7… | Apr 11 2014 | |||
1646c124b1c3 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11700 f3b2605a-c512-4ea7… | Apr 4 2014 | |||
4833f14be891 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11565 f3b2605a-c512-4ea7… | Feb 14 2014 | |||
dcf9c93db05f | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11397 f3b2605a-c512-4ea7… | Jan 30 2014 | |||
677b11428e37 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11387 f3b2605a-c512-4ea7… | Jan 30 2014 | |||
c758cc119fae | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11384 f3b2605a-c512-4ea7… | Jan 30 2014 | |||
7f81b2f2ff7f | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11371 f3b2605a-c512-4ea7… | Jan 29 2014 | |||
bad19033d015 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11250 f3b2605a-c512-4ea7… | Jan 17 2014 | |||
a1ef01fc1ae2 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11243 f3b2605a-c512-4ea7… | Jan 14 2014 | |||
28981227c42a | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11077 f3b2605a-c512-4ea7… | Nov 27 2013 | |||
7162cf032dbc | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11024 f3b2605a-c512-4ea7… | Nov 19 2013 | |||
9f945f1bb6ca | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11023 f3b2605a-c512-4ea7… | Nov 19 2013 | |||
67719c2cf2c3 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11004 f3b2605a-c512-4ea7… | Nov 8 2013 | |||
8c16d9ee7bb5 | athomps | Prevented PRD use with changing box | Oct 18 2013 | |||
149d43f84cd8 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10401 f3b2605a-c512-4ea7… | Jul 26 2013 | |||
b49a5519f2f0 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10285 f3b2605a-c512-4ea7… | Jul 23 2013 | |||
b0007d45b732 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10199 f3b2605a-c512-4ea7… | Jun 29 2013 | |||
f37ae6cb7476 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10161 f3b2605a-c512-4ea7… | Jun 28 2013 | |||
124bfc5ba765 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9939 f3b2605a-c512-4ea7… | May 30 2013 | |||
bfdbe3ab8764 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9846 f3b2605a-c512-4ea7… | May 8 2013 | |||
2ea27db3ddaf | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9827 f3b2605a-c512-4ea7… | May 8 2013 | |||
f5cd343be84d | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9755 f3b2605a-c512-4ea7… | Apr 7 2013 | |||
afac9a0f14a9 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9754 f3b2605a-c512-4ea7… | Apr 7 2013 | |||
ce7dede594ea | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9399 f3b2605a-c512-4ea7… | Feb 8 2013 | |||
6dcb5fb23d35 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9002 f3b2605a-c512-4ea7… | Oct 25 2012 | |||
f9334b12df1d | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8964 f3b2605a-c512-4ea7… | Oct 15 2012 | |||
09836f004018 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8804 f3b2605a-c512-4ea7… | Sep 20 2012 | |||
9b2440a0abe7 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8625 f3b2605a-c512-4ea7… | Aug 13 2012 | |||
47552d40335e | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8498 f3b2605a-c512-4ea7… | Jul 25 2012 | |||
839b0566475d | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8458 f3b2605a-c512-4ea7… | Jul 2 2012 | |||
66c5617afbe6 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8395 f3b2605a-c512-4ea7… | Jun 26 2012 | |||
31bc11ee34db | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8365 f3b2605a-c512-4ea7… | Jun 21 2012 | |||
b247eeb103f5 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8361 f3b2605a-c512-4ea7… | Jun 20 2012 | |||
ef9e70054573 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7… | Jun 7 2012 | |||
e8308edb1535 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8088 f3b2605a-c512-4ea7… | May 18 2012 | |||
173c6e393da9 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8087 f3b2605a-c512-4ea7… | May 18 2012 | |||
4672eeba1af3 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7908 f3b2605a-c512-4ea7… | Mar 5 2012 | |||
4d2eae83448d | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7871 f3b2605a-c512-4ea7… | Mar 1 2012 | |||
65aa4f9de41e | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7866 f3b2605a-c512-4ea7… | Feb 29 2012 | |||
2e686fb6cada | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7859 f3b2605a-c512-4ea7… | Feb 28 2012 | |||
1217612ab63a | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7761 f3b2605a-c512-4ea7… | Feb 13 2012 | |||
f884a7ec8574 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7647 f3b2605a-c512-4ea7… | Feb 1 2012 |
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