c43fe0a6f6
idiot-proof defining bonds with manybody potentials
...
add a test to check if manybody potentials are used with bonds
and (default) exclusion flags that cull pairs from the neighborlist.
now careless use of topology data with resulting in excluded
interactions will generate an error. for the few legitimate use
cases, the test can be turned off.
2013-06-17 21:12:04 +02:00
451b01d769
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10035 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-06 14:55:08 +00:00
a1d1b9873a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10017 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-04 20:17:38 +00:00
da77d5e62a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9737 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-04-03 16:52:29 +00:00
db2aafd8f4
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9587 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-03-06 17:17:22 +00:00
a746d1ce48
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9567 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-03-05 00:00:50 +00:00
8ac15dc83f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8976 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-10-19 15:34:11 +00:00
7b8bede0f1
Changes to coulomb tables.
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8974 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-10-17 23:28:42 +00:00
f47d2a82b6
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8867 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-10-02 20:11:58 +00:00
33a6f3c60e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8801 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-09-19 14:31:22 +00:00
1bc399ec36
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8795 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-09-18 22:55:16 +00:00
dba019f3e4
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8723 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-08-28 14:21:55 +00:00
ef9e700545
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-06-06 22:47:51 +00:00
4990f2e53d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8208 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-06-01 19:38:10 +00:00
5d8ad63914
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8196 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-05-30 14:18:02 +00:00
a0f5ea214a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8195 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-05-30 14:08:36 +00:00
8fb0508d38
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8066 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-05-17 16:48:31 +00:00
8af67f39d0
Added ev_unset() function
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8059 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-05-14 22:10:30 +00:00
76b4aec8e5
Fixed reax per-atom energy and virial at periodic boundary
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8050 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-05-07 20:33:25 +00:00
e4974ae9af
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8016 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-04-12 22:32:17 +00:00
55fbe648f1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7964 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-03-21 14:33:49 +00:00
f55b74a85f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7804 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-02-16 16:13:15 +00:00
2255c513ae
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7728 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-02-08 15:15:36 +00:00
da9de94385
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7605 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-01-30 22:21:26 +00:00
bff244e206
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7463 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-01-07 01:25:04 +00:00
f823c6e4fc
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7247 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-12-01 00:19:01 +00:00
fdba4b962b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7189 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-10-25 15:19:06 +00:00
c6bbdcfbf2
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7184 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-10-24 20:28:02 +00:00
2e32772d1d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7031 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-10-06 14:25:53 +00:00
19e8c92a90
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-09-23 18:06:55 +00:00
aedbb28b6c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6486 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-06-30 20:10:18 +00:00
147842df01
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6327 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-06-07 18:06:14 +00:00
cfa91c0611
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6218 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-05-26 22:15:18 +00:00
66e3ed7c58
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6155 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-05-20 15:46:27 +00:00
1f2a7add78
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5836 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-03-26 00:50:29 +00:00
fbb475b9cd
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5835 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-03-25 21:13:51 +00:00
159d131e37
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5797 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-03-18 15:09:03 +00:00
5b5aedb034
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5124 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-10-25 20:26:25 +00:00
d6f114046d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5090 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-10-22 14:31:20 +00:00
25e12e86ed
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5058 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-10-18 17:00:05 +00:00
363f9f5f5d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4471 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-08-09 14:42:03 +00:00
7e402f3871
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4297 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-06-18 16:33:00 +00:00
33388e99af
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4228 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-06-03 20:15:41 +00:00
32adc325aa
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3295 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-11-02 20:59:26 +00:00
7a60bdcb9a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3247 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-10-29 22:03:02 +00:00
64c45b8d56
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3245 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-10-29 21:50:07 +00:00
04a5fb2526
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2871 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-06-08 18:29:00 +00:00
291fb3b1d3
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2577 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-02-12 20:42:48 +00:00
500847d45c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2351 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-01-08 21:46:20 +00:00
467193795e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2190 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2008-10-22 15:52:45 +00:00
