1c8a912957
fix file handle leak
2014-10-29 16:15:18 -04:00
e4037e8ab4
bugfix: tag is int, but image is tagint
2013-11-18 00:12:08 +01:00
f6484736ec
Merge remote branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.txt
src/input.cpp
tools/msi2lmp/test/reference/crambin-class1.data~lammps-ro_master~2
tools/msi2lmp/test/reference/nylon-class1.data~lammps-ro_master~2
tools/restart2data.cpp
2013-07-24 13:33:50 +02:00
fd39535f88
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10288 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-07-23 15:16:03 +00:00
619c914ee5
adjust for change in charmm dihedral style restart format
2013-07-22 11:04:10 +02:00
92e78a2f8e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10112 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-27 21:36:57 +00:00
142ca35a8e
update version number now that i sent off the latest changes to steve
2013-06-27 20:26:27 +02:00
684938e30e
add preprocessor directives like in mainline LAMMPS for automated build
2013-06-18 20:24:01 +02:00
03c092e07f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9702 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-03-21 17:36:19 +00:00
20ccbeb5c8
update version string for restart2data
2013-03-20 17:33:17 +01:00
98a9f740c1
fix typo in restart2data for lj/long/coul/long
2013-03-19 16:59:31 +01:00
a3603ca40f
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
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Resolved Conflicts:
doc/Manual.txt
src/USER-OMP/msm_omp.h
2013-03-16 10:18:47 +01:00
a200f0ae38
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9661 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-03-13 15:43:17 +00:00
1466a253d1
Merge remote branch 'lammps-ro/master' into lammps-icms
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Resolved Conflicts:
doc/Manual.txt
src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp
src/USER-OMP/pair_lj_cut_tip4p_long_omp.h
src/modify.cpp
2013-02-15 13:43:13 +01:00
fa5eb19f26
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9500 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-02-14 23:13:33 +00:00
6bcf83444e
Merge branch 'master' into lammps-icms
2012-12-10 03:58:20 -05:00
212d8954dd
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9146 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-12-06 23:48:51 +00:00
ce7ea49079
Merge branch 'master' into lammps-icms
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Resolved Conflicts:
src/USER-OMP/pair_lj_cut_tip4p_long_proxy_omp.cpp
2012-10-22 04:18:55 -04:00
0e28d227fe
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8981 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-10-19 15:50:04 +00:00
9a0e9670fb
Merge branch 'master' into lammps-icms
...
Resolved Conflicts:
doc/Eqs/pair_gauss.jpg
lib/cuda/Makefile.common
lib/cuda/Makefile.defaults
lib/cuda/Makefile.lammps
lib/cuda/cuda_wrapper_cu.h
lib/cuda/pair_cg_cmm_coul_cut_cuda.cu
lib/cuda/pair_cg_cmm_coul_cut_cuda_cu.h
lib/cuda/pair_cg_cmm_coul_debye_cuda.cu
lib/cuda/pair_cg_cmm_coul_debye_cuda_cu.h
lib/cuda/pair_cg_cmm_coul_long_cuda.cu
lib/cuda/pair_cg_cmm_coul_long_cuda_cu.h
lib/cuda/pair_cg_cmm_cuda.cu
lib/cuda/pair_cg_cmm_cuda_cu.h
lib/cuda/pair_cg_cmm_cuda_kernel_nc.cu
2012-10-12 08:46:39 -04:00
e909744928
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8910 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-10-05 15:24:56 +00:00
b912c81417
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8909 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-10-05 15:21:54 +00:00
86b3cbad71
Merge branch 'master' into lammps-icms
2012-08-09 08:30:27 -04:00
a897f70c43
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8582 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-08-08 17:17:42 +00:00
96666c6712
Merge branch 'master' into lammps-icms
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Resolved Conflicts:
src/change_box.cpp
src/pair_hybrid.cpp
src/read_data.cpp
tools/restart2data.cpp
2012-05-18 10:10:23 -04:00
69452129e4
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8071 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-05-17 19:36:30 +00:00
d8a5a293e8
add support for handling disabled bonds/angles/...
2012-05-04 17:49:36 -04:00
0c73ba06a7
Merge branch 'master' into lammps-icms
...
Resolved Conflicts:
tools/restart2data.cpp
2012-03-30 09:56:17 -04:00
567878bc65
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7999 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-03-29 14:50:01 +00:00
8e8e887554
add support for lj/*/coul/pppm/omp styles
2012-03-05 15:11:30 -05:00
a9b765721b
Merge branch 'master' into lammps-icms
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Resolved Conflicts:
src/GPU/pppm_gpu.h
2012-02-15 09:42:34 -05:00
9add1067ad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7789 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-02-14 20:44:45 +00:00
dd0057e650
Merge branch 'master' into lammps-icms
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Resolved Conflicts:
src/USER-MISC/pair_meam_spline.h
tools/pymol_asphere/src/error.cpp
tools/restart2data.cpp
2012-02-04 13:12:51 -05:00
905b59d00c
restart2data support for meam/spline
2012-02-03 23:12:31 -05:00
9b3b8d2f3a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7682 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-02-03 15:53:39 +00:00
474e194e48
atom_style dipole bugfix, new commandline flags
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add support for pair style dipole/sf and angle style dipole.
fix bug related to recent changes in restart file format.
add command line flags to skip writing coefficient and velocities
2012-02-02 21:02:03 -05:00
2c42373bc8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7644 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-02-01 16:07:44 +00:00
110e883827
correct support for coarse grain angle potentials.
2012-01-31 21:01:47 -05:00
7c72ca1422
add support for comb pair style
2012-01-07 20:56:00 -05:00
4ae1ca521c
Merge branch 'master' into lammps-icms
...
Resolved Conflicts:
lib/linalg/Makefile.gfortran
lib/linalg/Makefile.mingw_cross
src/GPU/pppm_gpu.cpp
src/USER-REAXC/pair_reax_c.h
tools/restart2data.cpp
2012-01-07 12:04:28 -05:00
edcd54b2eb
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7433 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-01-06 17:36:55 +00:00
2214992035
Merge branch 'openmp-master' into lammps-icms
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Resolved Conflicts:
.gitignore
doc/fix_spring_self.txt
lib/atc/Array.h
lib/gpu/.gitignore
src/.gitignore
src/MAKE/Makefile.openmpi
src/MAKE/Makefile.openmpi-omp
src/STUBS/Makefile
src/STUBS/mpi.c
src/STUBS/mpi.h
src/USER-CG-CMM/cg_cmm_parms.h
src/dump.h
src/fix_spring_self.cpp
tools/restart2data.cpp
2011-12-31 19:59:13 -05:00
9259ae8699
Merge branch 'master' into lammps-icms
...
Resolved Conflicts:
doc/Eqs/pair_coul_diel.jpg
doc/Section_commands.html
doc/Section_commands.txt
doc/pair_coul_diel.html
doc/pair_coul_diel.txt
doc/processors.html
doc/processors.txt
examples/USER/imd/bucky_cnt_imd.vmd
examples/USER/imd/in.bucky-plus-cnt
examples/USER/imd/in.deca-ala-solv_imd
examples/USER/imd/in.deca-ala_imd
lib/gpu/Makefile.fermi
lib/gpu/Makefile.lincoln
lib/gpu/Makefile.longhorn
lib/gpu/Makefile.serial
lib/gpu/geryon/VERSION.txt
lib/gpu/pair_gpu_device.cpp
src/ASPHERE/atom_vec_ellipsoid.cpp
src/CLASS2/Install.sh
src/COLLOID/atom_vec_colloid.cpp
src/DIPOLE/atom_vec_dipole.cpp
src/GPU/fix_gpu.cpp
src/GRANULAR/atom_vec_granular.cpp
src/GRANULAR/fix_pour.h
src/KSPACE/Install.sh
src/KSPACE/fft3d.cpp
src/KSPACE/fft3d.h
src/KSPACE/kissfft.h
src/KSPACE/pppm.cpp
src/KSPACE/pppm.h
src/KSPACE/pppm_tip4p.cpp
src/MAKE/Makefile.openmpi
src/MAKE/Makefile.serial
src/MANYBODY/pair_airebo.cpp
src/MANYBODY/pair_comb.cpp
src/MANYBODY/pair_eam.cpp
src/MANYBODY/pair_eim.cpp
src/MANYBODY/pair_sw.cpp
src/MANYBODY/pair_tersoff.cpp
src/MANYBODY/pair_tersoff_zbl.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/Makefile
src/Makefile.lib
src/PERI/atom_vec_peri.cpp
src/USER-CG-CMM/Install.sh
src/USER-IMD/README
src/USER-IMD/fix_imd.cpp
src/USER-IMD/fix_imd.h
src/USER-SMD/Install.sh
src/atom_vec_atomic.cpp
src/atom_vec_charge.cpp
src/comm.cpp
src/finish.cpp
src/fix_box_relax.cpp
src/fix_deposit.cpp
src/fix_spring_self.cpp
src/fix_store_state.cpp
src/fix_wall.cpp
src/fix_wall_reflect.cpp
src/input.cpp
src/input.h
src/memory.cpp
src/memory.h
src/pair_lj_cut.cpp
tools/restart2data.cpp
2011-12-31 19:07:46 -05:00
8a282d8b8a
updates to restart2data
...
- fix segfault when running without arguments
- add/correct support for pair styles:
coul/diel, coul/long, gauss, gauss/cut, lj/sdk,
lj/sdk/coul/long, rebo, tersoff/table
- avoid printing NULL pointers
2011-12-12 22:37:35 -05:00
5a03365db1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7179 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-10-24 17:46:58 +00:00
4c107e07a4
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7017 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-09-30 16:03:38 +00:00
b806706398
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6972 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-09-15 14:26:58 +00:00
1ce29fc9a1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6656 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-08-08 23:10:20 +00:00
5d163c9505
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6469 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-06-23 14:09:25 +00:00
c6d9d554f0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6468 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-06-23 13:43:02 +00:00
