Diffusion lammps 949937d725c6

lammps-ro
949937d725c6
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Authored by Mike Brown <wb8@lens-login2.ccs.ornl.gov> on Jan 9 2012, 15:47.

Description

Merge branch 'master' of http://git.icms.temple.edu/lammps-ro

Conflicts:
src/GPU/pppm_gpu.cpp

Details

Committed

Mike Brown <wb8@lens-login2.ccs.ornl.gov>

Jan 9 2012, 15:47

Pushed

junge

Oct 6 2016, 16:49

Parents

rLAMMPSfa369317d147: Setting the fft times to 0 for the real-space partition when verlet/split is…
rLAMMPS7638f8ea7c61: git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7464 f3b2605a-c512-4ea7…

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Mike Brown <wb8@lens-login2.ccs.ornl.gov> committed rLAMMPS949937d725c6: Merge branch 'master' of http://git.icms.temple.edu/lammps-ro (authored by Mike Brown <wb8@lens-login2.ccs.ornl.gov>).Jan 9 2012, 15:47

Merged Changes

Commit	Author	Details	Committed
7638f8ea7c61	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7464 f3b2605a-c512-4ea7…	Jan 7 2012
bff244e206de	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7463 f3b2605a-c512-4ea7…	Jan 7 2012
64be81e57153	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7459 f3b2605a-c512-4ea7…	Jan 6 2012
5e7a75160a7e	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7458 f3b2605a-c512-4ea7…	Jan 6 2012
6e8418d36f98	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7456 f3b2605a-c512-4ea7…	Jan 6 2012
2b742fac28d2	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7455 f3b2605a-c512-4ea7…	Jan 6 2012
cf4145cfe583	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7454 f3b2605a-c512-4ea7…	Jan 6 2012
aee60101d160	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7453 f3b2605a-c512-4ea7…	Jan 6 2012
5b62a1cb926a	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7452 f3b2605a-c512-4ea7…	Jan 6 2012
7cbf5d0dc785	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7450 f3b2605a-c512-4ea7…	Jan 6 2012
1081c8062b1b	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7449 f3b2605a-c512-4ea7…	Jan 6 2012
43b81297d7b2	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7448 f3b2605a-c512-4ea7…	Jan 6 2012
78385ca341ff	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7446 f3b2605a-c512-4ea7…	Jan 6 2012
062409ad340e	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7445 f3b2605a-c512-4ea7…	Jan 6 2012
63de8e36128f	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7443 f3b2605a-c512-4ea7…	Jan 6 2012
c5ae5bdb1b97	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7441 f3b2605a-c512-4ea7…	Jan 6 2012
02532720cd78	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7440 f3b2605a-c512-4ea7…	Jan 6 2012
4c698a05e565	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7439 f3b2605a-c512-4ea7…	Jan 6 2012
a10a77764004	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7437 f3b2605a-c512-4ea7…	Jan 6 2012
bc9971341fd6	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7436 f3b2605a-c512-4ea7…	Jan 6 2012
1215b8acccfc	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7435 f3b2605a-c512-4ea7…	Jan 6 2012
033d0e654680	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7434 f3b2605a-c512-4ea7…	Jan 6 2012
edcd54b2eb10	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7433 f3b2605a-c512-4ea7…	Jan 6 2012
0af770b923af	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7432 f3b2605a-c512-4ea7…	Jan 6 2012
45d04dc45a9a	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7429 f3b2605a-c512-4ea7…	Jan 6 2012
725929a727e9	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7427 f3b2605a-c512-4ea7…	Jan 6 2012
aac0e5699f0e	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7426 f3b2605a-c512-4ea7…	Jan 6 2012
bbdb30077879	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7424 f3b2605a-c512-4ea7…	Jan 6 2012
8c63a6ef5366	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7423 f3b2605a-c512-4ea7…	Jan 6 2012
a242911efdfa	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7422 f3b2605a-c512-4ea7…	Jan 6 2012
19ee529faf1b	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7421 f3b2605a-c512-4ea7…	Jan 6 2012
2a3b7a830512	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7420 f3b2605a-c512-4ea7…	Jan 6 2012
d733ea339855	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7403 f3b2605a-c512-4ea7…	Jan 5 2012
4454d6f4e6b4	athomps	Added QUIP switch	Jan 4 2012
9a45b0962b82	athomps	Updated mac_mpi flags	Jan 4 2012
108bc38489d3	athomps	Added 5d array	Jan 4 2012
ab090456b0c1	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7399 f3b2605a-c512-4ea7…	Jan 4 2012
22e3df98585b	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7397 f3b2605a-c512-4ea7…	Jan 3 2012
4dfba8a7d470	pscrozi	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7396 f3b2605a-c512-4ea7…	Jan 3 2012
9ba51c702b84	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7395 f3b2605a-c512-4ea7…	Jan 3 2012
cc31fe9090c1	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7394 f3b2605a-c512-4ea7…	Dec 23 2011
d597295cd3c3	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7393 f3b2605a-c512-4ea7…	Dec 23 2011
87e8b5219f83	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7391 f3b2605a-c512-4ea7…	Dec 22 2011
d55f708fea69	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7390 f3b2605a-c512-4ea7…	Dec 22 2011
391925730935	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7389 f3b2605a-c512-4ea7…	Dec 22 2011
551688663541	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7388 f3b2605a-c512-4ea7…	Dec 22 2011
1ab232d5aedd	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7386 f3b2605a-c512-4ea7…	Dec 22 2011
80101f0754d4	sjplimp	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7383 f3b2605a-c512-4ea7…	Dec 22 2011

Changes (217)
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This commit is very large. Load each file individually.

		Path
M		doc/Section_commands.html
M		doc/Section_commands.txt
M		doc/Section_start.html
M		doc/Section_start.txt
M		doc/boundary.html
M		doc/boundary.txt
M		doc/compute_bond_local.html
M		doc/compute_bond_local.txt
M		doc/dump.html
M		doc/dump.txt
M		doc/dump_modify.html
M		doc/dump_modify.txt
M		doc/fix_deposit.html
M		doc/fix_deposit.txt
M		doc/fix_langevin_eff.html
M		doc/fix_langevin_eff.txt
M		doc/fix_qeq_reax.html
M		doc/fix_qeq_reax.txt
M		doc/fix_reax_bonds.html
M		doc/fix_reax_bonds.txt
M		doc/fix_spring_self.html
M		doc/fix_spring_self.txt
M		doc/pair_born.html
M		doc/pair_born.txt
M		doc/pair_brownian.html
M		doc/pair_brownian.txt
M		doc/pair_class2.html
M		doc/pair_class2.txt
M		doc/pair_coul.html
M		doc/pair_coul.txt
M		doc/pair_lubricate.html
M		doc/pair_lubricate.txt
M		doc/pair_reax_c.html
M		doc/pair_reax_c.txt
M		doc/partition.html
M		doc/partition.txt
M		doc/thermo_modify.html
M		doc/thermo_modify.txt
M		doc/variable.html
M		doc/variable.txt
M		examples/USER/cg-cmm/peg-verlet/in.pegc12e8
M		examples/USER/cg-cmm/peg-verlet/in.pegc12e8-angle
M		examples/USER/cg-cmm/peg-verlet/log.pegc12e8
M		examples/USER/cg-cmm/peg-verlet/log.pegc12e8-angle
M		examples/USER/cg-cmm/peg-verlet/parm.pegc12e8
M		lib/README
M		lib/atc/Array.h
M		lib/atc/Array2D.h
M		lib/atc/README
M		lib/gpu/lal_ellipsoid_extra.h
M		lib/gpu/lal_preprocessor.h
A	(dir)	lib/linalg/
A		lib/linalg/Makefile.gfortran
A		lib/linalg/Makefile.mingw_cross
A		lib/linalg/README
A		lib/linalg/dasum.f
A		lib/linalg/daxpy.f
A		lib/linalg/dcopy.f
A		lib/linalg/ddot.f
A		lib/linalg/dgecon.f
A		lib/linalg/dgemm.f
A		lib/linalg/dgemv.f
A		lib/linalg/dger.f
A		lib/linalg/dgetf2.f
A		lib/linalg/dgetrf.f
A		lib/linalg/dgetri.f
A		lib/linalg/dlabad.f
A		lib/linalg/dlacn2.f
A		lib/linalg/dlamch.f
A		lib/linalg/dlange.f
A		lib/linalg/dlassq.f
A		lib/linalg/dlaswp.f
A		lib/linalg/dlatrs.f
A		lib/linalg/drscl.f
A		lib/linalg/dscal.f
A		lib/linalg/dswap.f
A		lib/linalg/dtrmm.f
A		lib/linalg/dtrmv.f
A		lib/linalg/dtrsm.f
A		lib/linalg/dtrsv.f
A		lib/linalg/dtrti2.f
A		lib/linalg/dtrtri.f
A		lib/linalg/idamax.f
A		lib/linalg/ieeeck.f
A		lib/linalg/ilaenv.f
A		lib/linalg/iparmq.f
A		lib/linalg/lsame.f
A		lib/linalg/xerbla.f
A		potentials/ffield.reax.Al_Al0_AlN
A		potentials/ffield.reax.lg
M		src/GPU/Install.sh
M		src/GPU/Package.sh
M		src/GPU/gpu_extra.h
M		src/GPU/pair_coul_long_gpu.cpp
M		src/GPU/pair_gayberne_gpu.cpp
M		src/GPU/pair_lj96_cut_gpu.cpp
M		src/GPU/pair_lj_charmm_coul_long_gpu.cpp
M		src/GPU/pair_lj_class2_coul_long_gpu.cpp
M		src/GPU/pair_lj_class2_gpu.cpp
M		src/GPU/pair_lj_cut_coul_cut_gpu.cpp
M		src/GPU/pair_lj_cut_coul_long_gpu.cpp
M		src/GPU/pair_lj_cut_gpu.cpp
P		src/GPU/pair_lj_expand_gpu.cpp Copied to src/GPU/pair_lj_sdk_gpu.cpp
A		src/GPU/pair_lj_sdk_coul_long_gpu.cpp
A		src/GPU/pair_lj_sdk_coul_long_gpu.h
P		src/GPU/pair_lj_sdk_gpu.cpp Copied from src/GPU/pair_lj_expand_gpu.cpp
P		src/GPU/pair_lj_sdk_gpu.h Copied from src/USER-OMP/pppm_proxy.h
M		src/GPU/pair_morse_gpu.cpp
M		src/GPU/pair_resquared_gpu.cpp
M		src/GPU/pppm_gpu.cpp
M		src/KSPACE/pppm.cpp
M		src/KSPACE/pppm.h
M		src/MAKE/Makefile.mac_mpi
M		src/MANYBODY/pair_comb.cpp
M		src/MANYBODY/pair_eam.h
M		src/POEMS/fix_poems.cpp
M		src/STUBS/Makefile
V		src/STUBS/{mpi.c ← mpi.cpp}
V		src/STUBS/{mpi.cpp → mpi.c}
M		src/STUBS/mpi.h
M		src/USER-CG-CMM/Package.sh
M		src/USER-CG-CMM/pair_cg_cmm_coul_long.cpp
M		src/USER-CG-CMM/pair_cg_cmm_coul_long.h
M		src/USER-CG-CMM/pair_lj_sdk.cpp
M		src/USER-CG-CMM/pair_lj_sdk.h
M		src/USER-CG-CMM/pair_lj_sdk_coul_long.cpp
M		src/USER-CG-CMM/pair_lj_sdk_coul_long.h
M		src/USER-EFF/README
M		src/USER-EFF/compute_ke_atom_eff.cpp
M		src/USER-EFF/compute_ke_eff.cpp
M		src/USER-EFF/compute_temp_deform_eff.cpp
M		src/USER-EFF/compute_temp_eff.cpp
M		src/USER-EFF/compute_temp_region_eff.cpp
M		src/USER-EFF/fix_langevin_eff.cpp
M		src/USER-EFF/fix_nh_eff.cpp
M		src/USER-EFF/fix_nve_eff.cpp
M		src/USER-EFF/pair_eff_cut.cpp
M		src/USER-EWALDN/pair_buck_coul.cpp
M		src/USER-EWALDN/pair_buck_coul.h
M		src/USER-EWALDN/pair_lj_coul.cpp
M		src/USER-EWALDN/pair_lj_coul.h
M		src/USER-MISC/Install.sh
M		src/USER-OMP/pair_born_coul_long_omp.cpp
M		src/USER-OMP/pair_buck_coul_cut_omp.cpp
M		src/USER-OMP/pair_buck_coul_long_omp.cpp
M		src/USER-OMP/pair_dipole_cut_omp.cpp
M		src/USER-OMP/pair_dipole_sf_omp.cpp
M		src/USER-OMP/pair_lj_charmm_coul_pppm_omp.cpp
M		src/USER-OMP/pair_lj_cut_coul_pppm_omp.cpp
M		src/USER-OMP/pair_lj_cut_coul_pppm_tip4p_omp.cpp
M		src/USER-OMP/pppm_omp.cpp
M		src/USER-OMP/pppm_omp.h
M		src/USER-OMP/pppm_proxy.cpp
P		src/USER-OMP/pppm_proxy.h Copied to src/GPU/pair_lj_sdk_gpu.h
M		src/USER-OMP/pppm_tip4p_proxy.cpp
P		src/USER-OMP/pppm_tip4p_proxy.h Copied to src/USER-REAXC/fix_reaxc_bonds.h
M		src/USER-OMP/thr_data.cpp
M		src/USER-REAXC/Install.sh
A		src/USER-REAXC/fix_reaxc_bonds.cpp
P		src/USER-REAXC/fix_reaxc_bonds.h Copied from src/USER-OMP/pppm_tip4p_proxy.h
M		src/USER-REAXC/pair_reax_c.cpp
M		src/USER-REAXC/pair_reax_c.h
M		src/USER-REAXC/reaxc_allocate.cpp
M		src/USER-REAXC/reaxc_bond_orders.cpp
M		src/USER-REAXC/reaxc_bonds.cpp
M		src/USER-REAXC/reaxc_defs.h
M		src/USER-REAXC/reaxc_ffield.cpp
M		src/USER-REAXC/reaxc_hydrogen_bonds.cpp
M		src/USER-REAXC/reaxc_io_tools.cpp
M		src/USER-REAXC/reaxc_io_tools.h
M		src/USER-REAXC/reaxc_lookup.cpp
M		src/USER-REAXC/reaxc_multi_body.cpp
M		src/USER-REAXC/reaxc_nonbonded.cpp
M		src/USER-REAXC/reaxc_nonbonded.h
M		src/USER-REAXC/reaxc_torsion_angles.cpp
M		src/USER-REAXC/reaxc_traj.cpp
M		src/USER-REAXC/reaxc_types.h
M		src/USER-REAXC/reaxc_valence_angles.cpp
M		src/compute_coord_atom.cpp
M		src/dump_custom.cpp
M		src/dump_custom.h
V		src/{dump_image.cpp → image.cpp}
M		src/dump_image.h
M		src/error.cpp
M		src/error.h
M		src/fix_deposit.cpp
M		src/fix_deposit.h
M		src/fix_spring_self.cpp
M		src/fix_spring_self.h
V		src/{image.cpp ← dump_image.cpp}
A		src/image.h
M		src/input.cpp
M		src/lmptype.h
M		src/lmpwindows.h
M		src/math_const.h
M		src/memory.h
M		src/neigh_derive.cpp
M		src/neigh_full.cpp
M		src/neigh_gran.cpp
M		src/neigh_half_bin.cpp
M		src/neigh_half_multi.cpp
M		src/neigh_half_nsq.cpp
M		src/neigh_respa.cpp
M		src/output.cpp
M		src/pair.cpp
M		src/pair.h
M		src/pair_born_coul_wolf.cpp
M		src/pair_born_coul_wolf.h
M		src/pair_coul_wolf.cpp
M		src/pair_coul_wolf.h
M		src/random_park.cpp
M		src/region_cone.cpp
M		src/thermo.cpp
M		src/thermo.h
M		src/variable.cpp
M		src/version.h
M		tools/restart2data.cpp