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lammps/examples/snap
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Aidan Thompson 82b7b2f3ea Simplified access of force errors
2022-01-04 14:02:29 -07:00
..
econs.py
Tweaked econs.py
2021-12-23 16:35:30 -07:00
fnum.py
Simplified access of force errors
2022-01-04 14:02:29 -07:00
grid.py
Added python example (!) and turned on switching function
2020-05-23 10:18:16 -06:00
He_He_JW2013.table
make He table potentials canonical and add UNITS: tag
2020-06-14 10:46:56 -04:00
in.fnum
Simplified access of force errors
2022-01-04 14:02:29 -07:00
in.grid
Tweaked comments in grid examples
2021-07-02 15:06:19 -06:00
in.grid.local
Declared victory on compute grid and grid/local
2021-08-25 17:52:53 -06:00
in.grid.pair
Minor tweak
2021-12-23 17:40:59 -07:00
in.grid.python
Updated grid.py to use sna/grid/local compute, but it seg-faults
2021-08-22 18:44:35 -06:00
in.grid.test
Resolved memory management issue exposed by RCB in in.grid.test
2021-08-26 11:52:06 -06:00
in.grid.tri
Test6
2021-07-02 15:37:49 -06:00
in.snap.compute
Changed the compute examples to expose effect of different list orderings
2020-07-02 14:43:48 -06:00
in.snap.compute.quadratic
Added doc page for compute mliap and updated examples
2020-07-03 13:43:51 -06:00
in.snap.hybrid.WSNAP.HePair
update SNAP package inputs and reference logs to give consistent results in serial and parallel
2020-06-16 20:59:58 -04:00
in.snap.InP.JCPA2020
change input and log files for new example to give consistent results in serial and parallel.
2020-06-16 21:11:34 -04:00
in.snap.Mo_Chen
update SNAP package inputs and reference logs to give consistent results in serial and parallel
2020-06-16 20:59:58 -04:00
in.snap.scale.Ni_Zuo_JCPA2020
doc
2021-07-06 14:06:27 +02:00
in.snap.Ta06A
update SNAP package inputs and reference logs to give consistent results in serial and parallel
2020-06-16 20:59:58 -04:00
in.snap.W.2940
update SNAP package inputs and reference logs to give consistent results in serial and parallel
2020-06-16 20:59:58 -04:00
in.snap.WBe.PRB2019
update SNAP package inputs and reference logs to give consistent results in serial and parallel
2020-06-16 20:59:58 -04:00
InP_JCPA2020.snap
Renamed InP potential files and create standard log files
2020-06-13 10:47:29 -06:00
InP_JCPA2020.snapcoeff
Renamed InP potential files and create standard log files
2020-06-13 10:47:29 -06:00
InP_JCPA2020.snapparam
Renamed InP potential files and create standard log files
2020-06-13 10:47:29 -06:00
lammps_utils.py
Added this helper file
2021-08-22 18:30:02 -06:00
log.03Jul20.snap.compute.g++.1
Added doc page for compute mliap and updated examples
2020-07-03 13:43:51 -06:00
log.03Jul20.snap.compute.g++.4
Added doc page for compute mliap and updated examples
2020-07-03 13:43:51 -06:00
log.03Jul20.snap.compute.quadratic.g++.1
Added doc page for compute mliap and updated examples
2020-07-03 13:43:51 -06:00
log.03Jul20.snap.compute.quadratic.g++.4
Added doc page for compute mliap and updated examples
2020-07-03 13:43:51 -06:00
log.15Jun20.snap.hybrid.WSNAP.HePair.g++.1
update SNAP package inputs and reference logs to give consistent results in serial and parallel
2020-06-16 20:59:58 -04:00
log.15Jun20.snap.hybrid.WSNAP.HePair.g++.4
update SNAP package inputs and reference logs to give consistent results in serial and parallel
2020-06-16 20:59:58 -04:00
log.15Jun20.snap.InP.JCPA2020.g++.1
change input and log files for new example to give consistent results in serial and parallel.
2020-06-16 21:11:34 -04:00
log.15Jun20.snap.InP.JCPA2020.g++.4
change input and log files for new example to give consistent results in serial and parallel.
2020-06-16 21:11:34 -04:00
log.15Jun20.snap.Mo_Chen.g++.1
update SNAP package inputs and reference logs to give consistent results in serial and parallel
2020-06-16 20:59:58 -04:00
log.15Jun20.snap.Mo_Chen.g++.4
update SNAP package inputs and reference logs to give consistent results in serial and parallel
2020-06-16 20:59:58 -04:00
log.15Jun20.snap.Ta06A.g++.1
update SNAP package inputs and reference logs to give consistent results in serial and parallel
2020-06-16 20:59:58 -04:00
log.15Jun20.snap.Ta06A.g++.4
update SNAP package inputs and reference logs to give consistent results in serial and parallel
2020-06-16 20:59:58 -04:00
log.15Jun20.snap.W.2940.g++.1
update SNAP package inputs and reference logs to give consistent results in serial and parallel
2020-06-16 20:59:58 -04:00
log.15Jun20.snap.W.2940.g++.4
update SNAP package inputs and reference logs to give consistent results in serial and parallel
2020-06-16 20:59:58 -04:00
log.15Jun20.snap.WBe.PRB2019.g++.1
update SNAP package inputs and reference logs to give consistent results in serial and parallel
2020-06-16 20:59:58 -04:00
log.15Jun20.snap.WBe.PRB2019.g++.4
update SNAP package inputs and reference logs to give consistent results in serial and parallel
2020-06-16 20:59:58 -04:00
Mo_Chen_PRM2017.snap
Removed redundant element list from pair_coeff snap syntax
2018-12-03 20:28:01 -07:00
Mo_Chen_PRM2017.snapcoeff
Removed redundant element list from pair_coeff snap syntax
2018-12-03 20:28:01 -07:00
Mo_Chen_PRM2017.snapparam
Removed redundant element list from pair_coeff snap syntax
2018-12-03 20:28:01 -07:00
Ni_Zuo_JPCA2020.quadratic.snapcoeff
doc
2021-07-06 14:06:27 +02:00
Ni_Zuo_JPCA2020.quadratic.snapparam
doc
2021-07-06 14:06:27 +02:00
Ni_Zuo_JPCA2020.snapcoeff
doc
2021-07-06 14:06:27 +02:00
Ni_Zuo_JPCA2020.snapparam
doc
2021-07-06 14:06:27 +02:00
README.grid
Added README.grid
2021-08-26 11:58:39 -06:00
Ta06A.snap
Removed redundant element list from pair_coeff snap syntax
2018-12-03 20:28:01 -07:00
Ta06A.snapcoeff
Removed redundant element list from pair_coeff snap syntax
2018-12-03 20:28:01 -07:00
Ta06A.snapparam
Removed redundant element list from pair_coeff snap syntax
2018-12-03 20:28:01 -07:00
W_2940_2017_2_He_JW2013.snap
Removed redundant element list from pair_coeff snap syntax
2018-12-03 20:28:01 -07:00
W_2940_2017_2.snap
Removed redundant element list from pair_coeff snap syntax
2018-12-03 20:28:01 -07:00
W_2940_2017_2.snapcoeff
Removed redundant element list from pair_coeff snap syntax
2018-12-03 20:28:01 -07:00
W_2940_2017_2.snapparam
Removed redundant element list from pair_coeff snap syntax
2018-12-03 20:28:01 -07:00
W_He_JW2013.table
make He table potentials canonical and add UNITS: tag
2020-06-14 10:46:56 -04:00
WBe_Wood_PRB2019.snap
Added W-Be example to example/snap folder
2019-09-18 14:34:20 -06:00
WBe_Wood_PRB2019.snapcoeff
Added W-Be example to example/snap folder
2019-09-18 14:34:20 -06:00
WBe_Wood_PRB2019.snapparam
Added W-Be example to example/snap folder
2019-09-18 14:34:20 -06:00

README.grid 

This branch contains the following examples:

in.grid        # simple example of grid
in.grid.local  # simple example of grid/local
in.grid.python # used by grid.py
in.grid.test   # stress test of grid and grid/local
in.grid.tri    #  grid with triclinic cell

grid.py # access data from Python library interface