7b8a96ee8c
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2016-06-01 06:35:25 -04:00
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
0a01592d0a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15070 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-05-31 14:49:26 +00:00
068898765a
second round of making per-atom allocations consistent.
...
now all sections that dimension per-atom local arrays to atom->nmax
will also *test* for atom->nmax and thus we avoid potential segfaults
in all cases where atom->nlocal or atom->nlocal+atom->nghost are 0.
it doesn't make sense to test for these if the arrays are dimensioned
to atom->nmax afterwards anyway.
2016-05-13 15:10:26 -04:00
4c07a99a7a
make certain, that per atom storage is consistently allocated for per-atom computes
2016-05-13 12:04:47 -04:00
997099253b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14911 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-04-30 18:07:04 +00:00
d0696ed79c
fix minor issues flagged by gcc 6.1
2016-04-28 12:07:29 -04:00
6bc6d45116
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14901 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-04-28 14:49:38 +00:00
0d4d950ce0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14898 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-04-28 14:47:48 +00:00
45d25c6154
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14705 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-03-01 20:42:04 +00:00
a3b0234a6a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14704 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-03-01 20:41:58 +00:00
dd11c888af
remove redundant entry
2016-02-29 13:54:23 +01:00
33a3c821d1
Integrated pair_style morse/smooth/linear from stefan paquay in USER-MISC
2016-02-28 14:26:51 +01:00
445807e1f3
Merge remote branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.txt
2016-01-26 18:18:44 +01:00
49051197a9
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14494 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-01-25 23:04:56 +00:00
f6f88c2f28
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14455 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-01-15 19:40:18 +00:00
f7e17e97e8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14379 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-17 15:46:12 +00:00
bb6de06eca
dead code removal
2015-12-16 12:26:34 -05:00
5568b56ef2
add check to fix SRP to print a warning, if it is pre-empted by other fixes
2015-12-15 08:59:18 -05:00
e7d896a459
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
2015-12-10 06:29:32 -05:00
93919c35bf
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14338 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-09 22:38:18 +00:00
21260340e4
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14317 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-09 17:30:15 +00:00
a473a42a9c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14308 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-09 16:59:47 +00:00
8446b8cc1b
Merge branch 'srp-refactor' into lammps-icms
2015-12-08 14:57:56 -05:00
4f2c55d12e
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2015-12-08 14:57:44 -05:00
9e4bb887aa
include bugfixes from tim sirk for pair srp to complete refactoring
2015-12-08 14:55:20 -05:00
32acf72146
Simplified non-overlap condition
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14287 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-05 03:32:34 +00:00
ddc83f6ed0
add paolo raiteri's contributions README
2015-12-02 18:06:58 -05:00
aac7618475
update paolo raiteri's code and docs to match LAMMPS' conventions.
2015-12-02 17:31:54 -05:00
f4523f2d8b
import contributed code from paolo raiteri into USER-MISC
2015-12-02 17:15:03 -05:00
7edc6c2126
code can run now from restart and data file with existing bond particles. energies consistently too low
2015-12-01 19:02:22 -05:00
2b526801f4
implement the always-delete approach to srp. also make bptype a possible input parameter
2015-12-01 17:09:16 -05:00
b10ae0abaf
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14270 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-11-21 00:35:23 +00:00
7bf781c1f6
create ancillary fix SRP instance in pair srp constructor.
2015-11-13 14:02:39 -05:00
b741a77712
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14243 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-11-07 21:03:31 +00:00
1e9a4cc4b8
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
2015-10-31 10:54:08 -04:00
354e20f431
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-30 20:04:06 +00:00
9333dc8147
make sure we return 0.0 in case no scalar compute condition is met
2015-10-23 19:21:07 -04:00
cee848f948
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14164 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-22 22:06:49 +00:00
be8c761243
remove obsolete code that has been replaced/renamed by steve
2015-10-22 10:58:02 -04:00
823cc16bdf
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
2015-10-22 08:17:31 -04:00
8a10c55a3b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14139 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-21 19:39:28 +00:00
abe4c06219
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14138 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-21 19:34:58 +00:00
b036260091
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14135 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-21 19:28:22 +00:00
d145ae099e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14134 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-21 19:27:14 +00:00
9a878cdd67
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14128 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-21 18:29:37 +00:00
685057a5b0
remove dead code
2015-10-15 16:46:08 -04:00
01bc89804f
make output format compatible with 64-bit atom tags
2015-10-13 13:48:20 -04:00
8cdb890b10
add argument checking and handle timerstep counters with 64-bit integers properly
2015-10-13 12:16:27 -04:00
9b3877270c
avoid potential NULL pointer dereference
2015-10-12 16:02:28 -04:00
