dae2bce6b0
we can use error->all() and also check the coordinate conversion for valid data
2020-03-17 16:53:22 -04:00
a7d2847140
parse image flags only for valid numbers and requize imz == 0 for 2d-systems
2020-03-17 16:43:34 -04:00
bf62646977
add check for required atom properties to USER-SDPD
2020-02-25 14:08:55 +01:00
595aa7dff3
fix segfault in atom map hash when using "clear".
2019-10-17 09:29:21 -04:00
a50d57bceb
Merge branch 'master' into improve-include-consistency
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# Conflicts:
# src/utils.cpp
2019-07-19 17:57:58 -04:00
8526e7a4cd
checking return value of ?scanf() calls to detect problems parsing files
2019-07-19 11:14:39 -04:00
7967cb1133
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
932f052cbf
more header cleanup
2019-06-27 20:52:23 -04:00
48220b39b5
include <cstdio> explicitly in .cpp files, though
2019-06-27 11:48:34 -04:00
333bec0222
headers that directly or indirectly include pointers.h may assume <cstdio> is loaded, too.
2019-06-27 10:12:53 -04:00
f190647ab4
use snprintf() instead of sprintf() to avoid buffer overflows when copying style names
2019-06-21 21:23:20 -04:00
daa53e3008
Merge pull request #1469 from julient31/pppm_spin
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Adding PPPM and Ewald solvers for electric dipoles and magnetic spins
2019-06-12 14:50:18 -04:00
a696b26301
Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
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Conflicts:
src/SPIN/pair_spin_exchange.cpp
src/atom.cpp
src/pair.cpp
2019-04-19 15:02:25 -06:00
d640c712f8
apply new utility function to most places creating new styles
2019-04-07 21:18:20 -04:00
9cc7bea05d
bugfix for changes in #1340
2019-02-27 16:09:46 -05:00
09de4fb953
add support for checking consistency of atom bonus data
2019-02-17 15:01:13 -05:00
b417cfda9b
removed dead code and reduce compiler warnings about unused parameters
2019-02-03 11:36:41 -05:00
cf00346db4
detect when something tries to delete a callback that was never added
2019-01-10 16:52:40 -05:00
2d4411130f
ensure that binsize is initialized in all cases
2018-12-28 01:01:07 -05:00
ea6d8a5dca
replace hard crash with disabling atom sorting, when no suitable binsize is found
2018-11-29 01:38:04 -05:00
78301e5e93
Merge branch 'master' into cslib
2018-08-31 16:30:28 -06:00
cf1d421e10
Commit JT 082318
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- corrected memory errors in pppm_dipole and pppm_dipole_spin
- created fm_long in atom_vec_spin
- fm_long added to fm in initial_integrate (in ComputeInteractionsSpin)
2018-08-23 15:18:30 -06:00
e9bc939098
Fix more unused parameter warnings ( #1076 )
2018-08-23 12:22:44 -06:00
2f55981224
new MESSAGE package for client/server/coupling
2018-07-23 15:58:33 -06:00
da5931d65d
whitespace cleanup
2018-06-18 17:55:12 -04:00
b189a328ed
source code formatting cleanups
2018-06-18 17:00:23 -04:00
9dda907f7d
Commit JT 060118 Changes Stan
2018-06-01 15:19:27 -06:00
1641f78e3e
Merge from lammps master
2018-05-21 16:06:53 -06:00
71e1867dd2
move enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; to Comm class
2018-05-10 00:50:20 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
a315599bac
Commit modifs before release 1 (03/26/18)
2018-04-26 15:26:31 -06:00
6490ee46b7
Commit JT 020618
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- Documentation
- Memory leaks solved
2018-04-26 14:58:43 -06:00
f4bb33de4b
Memory corrections
2018-04-26 14:58:42 -06:00
9b0f8a0c55
First commit for the SPIN package.
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Changes to come:
-Exchange interaction computation to check (loop on neighbors),
-Temperature/random fluctuations to correct (effects too strong),
-Physical results to check,
-Add final interactions (DMI, ME, Dipolar),
-Compute spin temperature (Nurdin and Ma formslisms),
-Work on MPI parallelization,
-Ewald sums to implement (see with Stan's pakage),
-See for prefered magnetic axis (Mitchell's idea),
2018-04-26 13:08:54 -06:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
ee862d8bf5
replace leading tabs
2018-03-16 12:34:33 -04:00
bba4bd1489
support offsets for molecule IDs (if available) in read_data similar to atomIDs
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suggested by felipe perez in https://sourceforge.net/p/lammps/mailman/message/36236631/
2018-02-23 18:02:05 -05:00
38715d7f85
do not allow illegal combination of atom IDs in data files for bonds/angles/dihedrals/impropers
2018-01-31 06:08:04 -05:00
214c0cfb2b
add atom_modify map yes, also timers to create_atoms and replicate
2017-10-05 16:44:24 -06:00
cbf3646806
Merge branch 'master' into USER-DPD_kokkos
2017-08-23 15:20:56 -06:00
f945d4567d
new USER-MESO package
2017-08-18 17:33:42 -06:00
bc446bb8b0
Merge branch 'master' into USER-DPD_kokkos_testing
2017-07-25 12:12:30 -06:00
d0470799ac
consistently check for all per-atom-type masses being set only when per-atom masses are not set
...
rather than placing an if statement around every incidence of calling atom->check_mass() to ensure it is only called when per atom masses are not set, we place that check _inside_ Atom::check_mass(). This avoids unexpected error messages.
2017-06-28 06:26:21 -04:00
ea4d11fc5e
Merge branch 'master' into USER-DPD_kokkos_testing
2017-06-26 09:36:30 -06:00
9b9f6d6fe2
USER-INTEL upgrade from M Brown
2017-06-16 16:56:28 -06:00
bceaa57614
Merge branch 'master' into USER-DPD_kokkos as of patch 31Mar17
2017-04-05 15:05:47 -04:00
dcede304df
changes for next patch, 2d disc options for spheres, fix external upgrade, bug fixes for fix ave/chunk for density calcs, Aidan doc page citation deconvolution
2017-03-21 08:56:37 -06:00
de27305227
Merge branch 'master' of https://github.com/lammps/lammps into USER-DPD_kokkos
2017-03-07 11:47:18 -07:00
3a054d1a82
Fix more typos in src files
2017-03-07 00:55:01 -05:00
4b3197202b
USER-DPD: Rework SSA to use a new neighbor list structure, ready for Kokkos
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NOTE: pair evaluation order changes, causing numerical differences!
Atom pair processing order is fully planned out in npair_half_bin_newton_ssa
Makes the SSA neighbor list structure very different. Do not use by others!
Each local is in ilist, numneigh, and firstneigh four times instead of once.
Changes LAMMPS core code that had been previously changed for USER-DPD/SSA:
Removes ssaAIR[] from class Atom as it is now unused.
Removes ndxAIR_ssa[] from class NeighList as it is now unused.
Increases length of ilist[], numneigh[], and firstneigh[] if SSA flag set.
2017-02-22 15:08:21 -05:00
