14f5763c2e
fix file pointer scoping bug
2013-09-21 15:10:58 +02:00
9550535392
Merge remote branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.txt
lib/cuda/Makefile.lammps
src/GPU/fix_gpu.cpp
2013-07-27 12:34:08 +02:00
f086c6d5fb
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10417 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-07-26 15:53:40 +00:00
9d6ebaff21
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10410 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-07-26 15:41:25 +00:00
a019c5cb58
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10408 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-07-26 15:37:34 +00:00
0bdf6303cb
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10406 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-07-26 15:32:49 +00:00
1bc62d40b2
more mostly cosmetic issues found by clang
2013-07-24 23:24:18 +02:00
7e3328a2a7
remove unused variables and class members, initialize where needed.
2013-07-18 14:08:40 +02:00
eeca24f30d
cleanup based on clang warnings
...
- remove unused variables
- add parenthesis, when assignment is used as truth value
- some minor bugfixes
2013-07-14 13:08:06 +02:00
7887ffed73
remove unused variables
2013-07-13 20:35:51 +02:00
f6b6aae21b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10201 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-29 21:28:39 +00:00
a22353de08
add USER-OMP support for new nb3/harmonic pair potential
2013-06-29 14:14:46 +02:00
c7183e199a
Merge remote branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.txt
lib/cuda/Makefile.lammps
src/MOLECULE/dihedral_charmm.cpp
src/pair.h
2013-06-29 13:25:29 +02:00
b6e02421da
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10186 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-28 22:16:53 +00:00
ffa72cdd10
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10182 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-28 21:26:50 +00:00
699154de42
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10181 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-28 21:25:45 +00:00
f37ae6cb74
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10161 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-28 19:06:37 +00:00
737e5e6c3d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10150 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-28 16:55:37 +00:00
1c337c837c
permission cleanup
2013-06-28 13:15:10 +02:00
2b1e3a30bd
Merge remote branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.txt
doc/fix_tune_kspace.txt
doc/group2ndx.txt
src/DIPOLE/atom_vec_dipole.cpp
src/DIPOLE/pair_lj_long_dipole_long.cpp
src/MOLECULE/atom_vec_angle.cpp
src/MOLECULE/atom_vec_bond.cpp
src/MOLECULE/atom_vec_full.cpp
src/MOLECULE/atom_vec_molecular.cpp
src/PERI/atom_vec_peri.cpp
src/USER-AWPMD/atom_vec_wavepacket.cpp
src/USER-COLVARS/README
src/USER-EFF/atom_vec_electron.cpp
src/USER-SPH/atom_vec_meso.cpp
src/atom.h
src/atom_vec_atomic.cpp
src/atom_vec_body.cpp
src/atom_vec_charge.cpp
src/atom_vec_ellipsoid.cpp
src/atom_vec_line.cpp
src/atom_vec_sphere.cpp
src/atom_vec_tri.cpp
src/fix_restrain.cpp
src/force.cpp
tools/restart2data.cpp
2013-06-28 13:09:52 +02:00
0d55ad722b
undo manybody check in anticipation of steve's modified version.
2013-06-27 22:50:54 +02:00
b92fa00337
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10104 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-27 20:15:36 +00:00
2dbe3f80a2
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10103 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-27 20:02:55 +00:00
e0211874ac
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10101 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-27 19:49:41 +00:00
cf7f34401c
teach pair potentials to open potential files via open_potential()
2013-06-27 20:49:14 +02:00
0e04550043
massive patch to flag non-numeric input
2013-06-23 14:34:38 +02:00
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
bbcc5a1001
Merge remote branch 'lammps-ro/master' into lammps-icms
2013-06-12 13:52:40 +02:00
85b3d1f122
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10070 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-11 13:21:31 +00:00
e240e15c4d
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.txt
src/USER-MISC/dihedral_nharmonic.cpp
src/USER-MISC/pair_lj_sf_dipole_sf.h
2013-06-09 14:35:36 +02:00
2a3686c201
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10054 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-08 21:45:55 +00:00
00fe31ddd4
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10052 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-08 21:35:06 +00:00
c9710e0c20
Merge remote branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.txt
src/DIPOLE/pair_lj_cut_dipole_cut.cpp
src/USER-MISC/pair_lj_sf_dipole_sf.cpp
src/USER-MISC/pair_lj_sf_dipole_sf.h
2013-06-07 14:49:08 +02:00
b1e4e5593b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10032 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-06 14:53:20 +00:00
f68c9e8386
Merge remote branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.txt
src/lattice.cpp
2013-06-05 14:04:27 +02:00
12ce90776f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10023 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-04 20:44:50 +00:00
88d49ad3e9
more meaningful error location for numerical parsing checks
2013-06-04 09:57:10 +02:00
892ecf1ec4
add error message help to list pair style header
2013-06-02 14:12:00 +02:00
ce2b853e4a
Merge remote branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Eqs/pair_gauss.jpg
doc/Manual.txt
doc/pair_list.html
doc/pair_list.txt
lib/atc/Makefile.lammps.linalg
lib/awpmd/Makefile.lammps.linalg
lib/gpu/Makefile.lincoln
lib/linalg/Makefile.gfortran
lib/linalg/Makefile.mingw_cross
lib/linalg/README
lib/reax/Makefile.lammps
src/USER-CG-CMM/Install.sh
src/USER-COLVARS/Install.sh
src/USER-CUDA/Install.sh
src/USER-MISC/Install.sh
src/USER-MISC/pair_list.cpp
src/USER-OMP/Install.sh
src/USER-PHONON/Install.sh
2013-06-01 13:53:34 +02:00
5c37a4510e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9997 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-05-31 15:48:14 +00:00
a5da3aa1ce
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9987 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-05-31 15:17:46 +00:00
daa2676ace
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9949 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-05-30 16:47:56 +00:00
fec27b7254
require an atom map for list pair style
2013-05-29 10:01:23 +02:00
7b7a41ef61
adapt cross-compilation to 32-bit windows for fedora 18
2013-05-17 13:58:39 +02:00
378a05b75b
make sure we have atom ids for pair style list
2013-05-16 19:30:04 +02:00
5deb903814
integrate list pair style into USER-MISC package. add docs
2013-05-16 18:19:47 +02:00
a4fe6a321e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9875 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-05-13 14:12:27 +00:00
13b8aed7e9
fix comment text
2013-05-13 14:20:46 +02:00
f2e9c170d5
add support for per atom mass
2013-05-13 09:13:45 +02:00
b210bf46cf
Merge remote branch 'lammps-ro/master' into lammps-icms
2013-04-09 15:26:48 +02:00
