cfeb9b5ba5
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
2017-06-12 14:20:50 -04:00
0c805d0b70
correctly skip over point particles and point dipoles when counting extendend particles in fix rigid/small
2017-06-12 14:20:38 -04:00
6b289b0794
change incorrect EINERTIA constant in rigid body integrators from 4.0 to 2.0 (same as in other integrators)
2017-06-12 14:07:40 -04:00
078f2a0a47
Convert/Reindex phir* arrays
2017-06-12 17:41:09 +02:00
bdd908c303
update documentation for USER-MEAMC package and pair style meam/c
2017-06-11 21:54:18 -04:00
b45a95107d
remove ambiguous access conflict to fm_exp() in pair style agni/omp after moving fm_exp() to math_special.h
2017-06-11 18:45:40 -04:00
9f852f5f58
Improve C++-ness, eliminate some macros
...
- fm_exp moved to math_special (exp2 was already there)
- use std::min/max template instead of macros
- use memory->create for dynamic arrays (still 1-indexed with macro)
- remove _ from function names, adjust method visibility
2017-06-11 16:55:41 +02:00
fea28d8028
ensure that allocatable_double_2d types are initialized
2017-06-11 07:29:44 -04:00
afed8bb978
make changes to pass compilation test
...
- move MEAM class into LAMMPS_NS namespace
- move inclusion of meam.h header to pair_meamc.cpp to reduce namespace pollution
- use forward declaration for MEAM class reference
- make that class reference a pointer and add a destructor
- replace MAX/MIN macros with versions compatible with older compilers
2017-06-11 07:18:13 -04:00
03c93b31d6
Convert to C++, allow multiple instances
2017-06-11 11:29:24 +02:00
d3f31547f9
Reformat code with clang-format (Mozilla style guide)
2017-06-11 11:29:24 +02:00
7c7468ffc2
Change c->cpp for better integration with makefile
2017-06-11 11:29:23 +02:00
bab292b551
Create package USER-MEAMC
...
Step 1: very literal translation of lib/meam
2017-06-11 11:29:23 +02:00
daa77176ad
add restart support to fix deform. only "initial" data is restored and some consistency check performed
2017-06-10 17:28:17 -04:00
8f18c284d3
add crude check to print warning when using compute cnp/atom on multi-type system
2017-06-10 17:08:07 -04:00
06915162b0
whitespace cleanup
2017-06-10 16:56:54 -04:00
a849f35dcd
adjust compute cnp/atom to match the documentation. need to skip atoms not in compute group.
2017-06-10 16:55:42 -04:00
4c69bbcf5c
apply rigid body check to displace_atoms command
2017-06-10 11:37:54 -04:00
dd44189d1f
fix bug in compute orientorder/atom argument parsing
2017-06-10 04:35:11 -04:00
2f6bbcfbbc
output detailed multi-thread performance data only with "timer full"
2017-06-09 15:11:40 -04:00
2686b7f830
simplify compatibility check for fix reax/c/bonds with pair styles
2017-06-09 14:39:52 -04:00
d3a863e7af
when identifying molecules/clusters fall back to unfiltered coordinates for ghost atoms
2017-06-09 14:35:12 -04:00
3c8e75ad59
Add missing sync/modify to fix_shardlow_kokkos
2017-06-09 10:57:35 -06:00
64e8000720
expand error message requiring a reax/c derived pair style
2017-06-09 11:42:35 -04:00
c51cadcc6c
Fixing CUDA runtime issues in fix_shardlow_kokkos
2017-06-09 09:31:37 -06:00
c160d0cd5e
fix reax/c/species/omp doesn't is not needed anymore
2017-06-09 11:04:11 -04:00
9222278fb5
match reax/c pair style variants against prefix and not full name
2017-06-09 11:00:16 -04:00
bdf03757e6
MAINT: Simplified GPL headers.
2017-06-08 23:20:21 +02:00
10d2e7c380
MAINT: DumpNetCDF and DumpNetCDFMPIIO need access to thermo output.
2017-06-08 23:18:54 +02:00
bd83c7c7f9
MAINT: Updated contact data and fixed typos.
2017-06-08 23:02:22 +02:00
d51cee1b82
MAINT: Turned 'global' options into a 'thermo yes'/'thermo no' option that enables dumping of thermo data to the netcdf file (for parallel NetCDF/MPIIO variant).
2017-06-08 22:58:27 +02:00
be476c9e1d
MAINT: Turned 'global' options into a 'thermo yes'/'thermo no' option that enables dumping of thermo data to the netcdf file.
2017-06-08 22:43:10 +02:00
86497949f2
Fixing CUDA runtime issues in fix_shardlow_kokkos
2017-06-08 13:40:20 -06:00
b4b7310884
Fixing CUDA runtime issues in pair_exp6_rx_kokkos
2017-06-08 13:33:23 -06:00
43cfa10ea4
Reduce memory churn in pair_multi_lucy_rx_kokkos
2017-06-08 09:58:10 -06:00
6f24c58c1a
Reduce memory churn in fix_rx_kokkos
2017-06-08 09:52:00 -06:00
611bb6f130
Reduce memory churn in pair_table_rx_kokkos
2017-06-08 09:31:51 -06:00
afd4f5b0a6
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
2017-06-07 17:37:13 -04:00
31a734b03d
sbmask function should be flagged as const indicating no side effects
2017-06-07 17:10:33 -04:00
2e728972e2
make pair styles lj/cut/tip4p/long/omp, lj/long/tip4p/long and lj/long/tip4p/long/omp consistent with the reset of tip4p styles
2017-06-07 17:09:45 -04:00
520ab26bd9
Fixing more CUDA runtime issues
2017-06-07 15:07:53 -06:00
36c8b26fef
BUG: DumpNCMPIIO is now called DumpNetCDFMPIIO
2017-06-07 14:01:36 +02:00
99ef36f440
MAINT: Switched NetCDF from 64BIT_OFFSET to 64BIT_DATA which can handle frames (of unlimited dimension) > 2 GB. This becomes important for system sizes 100 Mio atoms and upwards.
2017-06-07 13:52:33 +02:00
a2edef7c9c
local variable fp in pair style eam/cd was shadowing class member. renamed local variable to fptr
2017-06-07 00:23:53 -04:00
1f9504c546
some more bookkeeping updates triggered by the lj/sf style removal
2017-06-06 17:31:45 -04:00
04ebd81ac5
minor whitespace cleanup
2017-06-06 17:26:18 -04:00
5cb56796a2
alias pair style lj/sf to lj/smooth/linear and remove/update related files
2017-06-06 17:26:06 -04:00
0c1b87c8cf
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
2017-06-06 16:27:07 -04:00
cd67eaa5f4
update e-mail and affiliation for stefan paquay in USER-MANIFOLD related files
2017-06-06 16:26:57 -04:00
18dee3f78e
Added Gaussian bump. Updated e-mail address.
2017-06-06 16:03:09 -04:00
