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Commit Graph

95 Commits

Author SHA1 Message Date
Axel Kohlmeyer
0e986deb50 add write_data support for class2 impropers 2013-07-12 13:39:40 +02:00
Axel Kohlmeyer
45fa3a0ebd add write_data support for class2 dihedrals 2013-07-12 12:06:12 +02:00
Axel Kohlmeyer
16fb07bee8 enable recently added write data support 2013-07-11 21:40:00 +02:00
Axel Kohlmeyer
90e7be08f4 add more support for write_data to lj pair styles 2013-07-11 21:30:54 +02:00
Axel Kohlmeyer
c2bcf79762 fix typo 2013-07-11 20:26:54 +02:00
Axel Kohlmeyer
88d49ad3e9 more meaningful error location for numerical parsing checks 2013-06-04 09:57:10 +02:00
Axel Kohlmeyer
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
sjplimp
124bfc5ba7 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9939 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-05-30 16:29:38 +00:00
Axel Kohlmeyer
b210bf46cf Merge remote branch 'lammps-ro/master' into lammps-icms 2013-04-09 15:26:48 +02:00
sjplimp
601ca515e6 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9765 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-04-08 23:38:11 +00:00
Axel Kohlmeyer
6956b2e77a Merge remote branch 'lammps-ro/master' into lammps-icms 2013-04-05 14:35:07 +02:00
sjplimp
0be82bdfa0 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9752 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-04-04 14:47:33 +00:00
Axel Kohlmeyer
115df8a116 Merge remote branch 'lammps-ro/master' into lammps-icms 
Resolved Conflicts:
	doc/Manual.txt
	src/KSPACE/pair_lj_long_coul_long.cpp
	src/KSPACE/pair_lj_long_coul_long.h
	src/pair.h
 2013-03-05 13:25:28 +01:00
sjplimp
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
sjplimp
a5c6bfb1c5 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9566 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-03-04 23:09:29 +00:00
Axel Kohlmeyer
7b25847ee5 Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Resolved Conflicts:
	doc/Manual.txt
 2013-02-16 12:25:40 +01:00
sjplimp
79410e394f git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9509 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-02-15 17:32:15 +00:00
Axel Kohlmeyer
1d68769ded Merge branch 'master' into lammps-icms 
Resolved Conflicts:
	doc/Manual.txt
	src/KSPACE/pair_buck_long_coul_long.cpp
	src/USER-OMP/angle_fourier_omp.cpp
	src/USER-OMP/angle_fourier_simple_omp.cpp
	src/USER-OMP/angle_quartic_omp.cpp
	src/USER-OMP/dihedral_fourier_omp.cpp
	src/USER-OMP/dihedral_nharmonic_omp.cpp
	src/USER-OMP/dihedral_quadratic_omp.cpp
	src/USER-OMP/domain_omp.cpp
	src/USER-OMP/fix_nh_asphere_omp.cpp
	src/USER-OMP/fix_nh_omp.cpp
	src/USER-OMP/fix_nh_sphere_omp.cpp
	src/USER-OMP/fix_nve_omp.cpp
	src/USER-OMP/fix_nvt_sllod_omp.cpp
	src/USER-OMP/pair_dipole_sf_omp.cpp
	src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp
	src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp
	src/math_special.h
	src/neigh_bond.cpp
	src/neighbor.h
 2013-02-09 13:21:53 +01:00
sjplimp
a62be73ba7 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9413 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-02-08 18:09:25 +00:00
Axel Kohlmeyer
427161ef56 Merge branch 'master' into lammps-icms 
Resolved Conflicts:
	src/MAKE/Makefile.openmpi
	src/min_linesearch.cpp
 2013-01-09 07:09:35 -05:00
sjplimp
5c4099d126 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9217 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-01-03 21:07:33 +00:00
Axel Kohlmeyer
e5cc471307 Merge branch 'master' into lammps-icms 2012-11-26 08:47:57 -05:00
pscrozi
cc101e578a Adding coulomb tabling. 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9055 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2012-11-12 20:43:13 +00:00
Axel Kohlmeyer
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
sjplimp
e27125f93e git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8908 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-10-05 15:21:35 +00:00
sjplimp
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
Axel Kohlmeyer
2a099bfedb Merge branch 'master' into lammps-icms 
Resolve Conflicts:
	src/region.cpp
 2012-06-30 11:23:32 -04:00
sjplimp
e8ff810ee7 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8391 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-06-25 16:42:20 +00:00
Axel Kohlmeyer
48aa45f7f0 Merge branch 'master' into lammps-icms 
Resolved Conflicts (i hope):
	src/REPLICA/neb.cpp
	src/REPLICA/prd.cpp
	src/REPLICA/tad.cpp
	src/REPLICA/verlet_split.cpp
	src/USER-CUDA/atom_vec_angle_cuda.h
	src/USER-CUDA/atom_vec_atomic_cuda.h
	src/USER-CUDA/atom_vec_charge_cuda.h
	src/USER-CUDA/atom_vec_full_cuda.h
	src/USER-CUDA/compute_pe_cuda.h
	src/USER-CUDA/compute_pressure_cuda.h
	src/USER-CUDA/compute_temp_cuda.h
	src/USER-CUDA/compute_temp_partial_cuda.h
	src/USER-CUDA/cuda.cpp
	src/USER-CUDA/cuda.h
	src/USER-CUDA/cuda_data.h
	src/USER-CUDA/cuda_neigh_list.h
	src/USER-CUDA/fft3d_cuda.h
	src/USER-CUDA/fft3d_wrap_cuda.h
	src/USER-CUDA/fix_addforce_cuda.h
	src/USER-CUDA/fix_aveforce_cuda.h
	src/USER-CUDA/fix_enforce2d_cuda.h
	src/USER-CUDA/fix_freeze_cuda.h
	src/USER-CUDA/fix_gravity_cuda.h
	src/USER-CUDA/fix_nve_cuda.h
	src/USER-CUDA/fix_set_force_cuda.h
	src/USER-CUDA/fix_temp_berendsen_cuda.h
	src/USER-CUDA/fix_temp_rescale_cuda.h
	src/USER-CUDA/fix_temp_rescale_limit_cuda.h
	src/USER-CUDA/fix_viscous_cuda.h
	src/USER-CUDA/pair_born_coul_long_cuda.h
	src/USER-CUDA/pair_buck_coul_cut_cuda.h
	src/USER-CUDA/pair_buck_coul_long_cuda.h
	src/USER-CUDA/pair_buck_cuda.h
	src/USER-CUDA/pair_cg_cmm_coul_cut_cuda.cpp
	src/USER-CUDA/pair_cg_cmm_coul_cut_cuda.h
	src/USER-CUDA/pair_cg_cmm_coul_debye_cuda.cpp
	src/USER-CUDA/pair_cg_cmm_coul_debye_cuda.h
	src/USER-CUDA/pair_cg_cmm_coul_long_cuda.cpp
	src/USER-CUDA/pair_cg_cmm_coul_long_cuda.h
	src/USER-CUDA/pair_cg_cmm_cuda.cpp
	src/USER-CUDA/pair_cg_cmm_cuda.h
	src/USER-CUDA/pair_eam_cuda.h
	src/USER-CUDA/pair_gran_hooke_cuda.h
	src/USER-CUDA/pair_lj96_cut_cuda.h
	src/USER-CUDA/pair_lj_charmm_coul_charmm_cuda.h
	src/USER-CUDA/pair_lj_charmm_coul_charmm_implicit_cuda.h
	src/USER-CUDA/pair_lj_charmm_coul_long_cuda.h
	src/USER-CUDA/pair_lj_class2_coul_cut_cuda.h
	src/USER-CUDA/pair_lj_class2_coul_long_cuda.h
	src/USER-CUDA/pair_lj_class2_cuda.h
	src/USER-CUDA/pair_lj_cut_coul_cut_cuda.h
	src/USER-CUDA/pair_lj_cut_coul_debye_cuda.h
	src/USER-CUDA/pair_lj_cut_coul_long_cuda.h
	src/USER-CUDA/pair_lj_cut_cuda.h
	src/USER-CUDA/pair_lj_cut_experimental_cuda.h
	src/USER-CUDA/pair_lj_expand_cuda.h
	src/USER-CUDA/pair_lj_gromacs_coul_gromacs_cuda.h
	src/USER-CUDA/pair_lj_gromacs_cuda.h
	src/USER-CUDA/pair_lj_sdk_coul_long_cuda.cpp
	src/USER-CUDA/pair_lj_sdk_coul_long_cuda.h
	src/USER-CUDA/pair_lj_sdk_cuda.h
	src/USER-CUDA/pair_lj_smooth_cuda.h
	src/USER-CUDA/pair_morse_cuda.h
	src/USER-CUDA/pair_sw_cuda.h
	src/USER-CUDA/pair_tersoff_cuda.h
	src/USER-CUDA/pair_tersoff_zbl_cuda.h
	src/USER-CUDA/pppm_cuda.h
	src/USER-CUDA/verlet_cuda.cpp
	src/USER-CUDA/verlet_cuda.h
	src/comm.cpp
	src/finish.cpp
	src/fix_rigid_nvt.h
	src/respa.cpp
	src/run.cpp
 2012-06-07 16:42:38 -04:00
sjplimp
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
Axel Kohlmeyer
90ce52e383 Merge branch 'master' into lammps-icms 
Resolved Conflicts:
	doc/kspace_style.html
	doc/kspace_style.txt
	src/USER-EWALDN/ewald_n.h
 2012-02-29 10:29:35 -05:00
sjplimp
2e686fb6ca git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7859 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-02-28 19:59:30 +00:00
Axel Kohlmeyer
9bdacec22f Merge branch 'master' into lammps-icms 
Resolved Conflicts:
	src/GPU/pppm_gpu.h
 2012-02-14 09:42:03 -05:00
sjplimp
1217612ab6 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7761 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-02-13 15:33:29 +00:00
Axel Kohlmeyer
b5c1d4b6bb remove more spurious leftovers from merge 2012-01-01 16:08:55 -05:00
Axel Kohlmeyer
2214992035 Merge branch 'openmp-master' into lammps-icms 
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
Axel Kohlmeyer
006d63d78a Merge branch 'master' into lammps-icms 
Resolved Conflicts:
	doc/Eqs/pair_coul_diel.jpg
	doc/Eqs/pair_gauss.jpg
	doc/Eqs/pair_tersoff_1.jpg
	src/KSPACE/fft3d.h
	src/comm.cpp
	src/comm.h
 2011-12-31 19:37:59 -05:00
Axel Kohlmeyer
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
Axel Kohlmeyer
0f4a27ad8b add c++ emacs cookies into all SCM managed headers 2011-12-23 18:27:40 -05:00
sjplimp
4f48544d41 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7379 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-12-16 21:15:49 +00:00
sjplimp
d99b580613 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7375 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-12-16 19:00:27 +00:00
sjplimp
891740f4a2 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7374 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-12-16 01:37:13 +00:00
sjplimp
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
sjplimp
f90ce18f3d git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7133 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-20 00:11:49 +00:00
sjplimp
15203cb792 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7039 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-10-06 17:55:48 +00:00
sjplimp
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
sjplimp
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
sjplimp
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
sjplimp
bf1d550bfd git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6265 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-05-31 22:51:15 +00:00
sjplimp
db6ccaf6f3 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6238 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-05-27 23:43:15 +00:00