1f8c4f2c62
Remove hardcoded map variables and debug output
2017-08-25 15:31:00 -06:00
b73999ef21
Revert change to read_data.cpp
2017-08-25 15:25:41 -06:00
1e16fed9ab
Error out if using pair hybrid with Kokkos, but not pair hybrid/overlay
2017-08-25 15:16:19 -06:00
a062944de9
Fix execution space issues
2017-08-25 14:45:47 -06:00
a641289d5b
Must use atomics for GPUs in pair_exp6_rx_kokkos
2017-08-25 12:36:53 -06:00
dea92fbf52
print write dump systen init warning only on MPI rank 0
2017-08-23 21:01:55 -04:00
e55fa9d320
Merge branch 'USER-DPD_kokkos' into USER-DPD_GBhacks
2017-08-23 15:21:39 -06:00
cbf3646806
Merge branch 'master' into USER-DPD_kokkos
2017-08-23 15:20:56 -06:00
f5a99dece7
Remove unnecessary thread fences
2017-08-23 15:08:44 -06:00
4784506ba9
Remove unused function in rand_pool_wrap_kokkos
2017-08-23 15:02:26 -06:00
270abff2a2
Fix compile error for CUDA in pair_exp6_rx_kokkos
2017-08-23 14:59:19 -06:00
7b7a5076d0
Merge pull request #624 from akohlmey/compute-fragment
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Add computes fragment/atom and aggregate/atom
2017-08-23 14:14:33 -06:00
f7a0a6eb70
Merge pull request #622 from akohlmey/collected-small-fixes
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Collected small fixes
2017-08-23 14:12:45 -06:00
d80a6cbd31
Merge pull request #621 from lammps/user-meso
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new USER-MESO package
2017-08-23 14:12:18 -06:00
b52efa2850
add compatibility to NetCDF 4.3.3 as bundled with RHEL 7.x
2017-08-23 15:28:27 -04:00
79d5ca669d
fix issues indicated by compiler warnings
2017-08-22 23:46:32 -04:00
26c15140be
add USER-MESO files to .gitignore
2017-08-22 23:46:09 -04:00
5c985946d5
Merge branch 'master' into USER-DPD_kokkos
2017-08-22 13:50:19 -06:00
24c00b1f7a
fix typo
2017-08-21 13:12:48 -04:00
5a0c3aea8a
add a compute aggregate/atom, that combines the rules for compute cluster/atom and fragment/atom
2017-08-21 13:12:43 -04:00
d1a0c040c9
add initializers for nmatch/nwant variables in molecule file parser
2017-08-20 23:28:13 -04:00
c895df73d6
skip over disabled bonds
2017-08-20 09:49:01 -04:00
35fd82b602
trim unneeded includes
2017-08-20 09:19:04 -04:00
c5ce3ffe60
use list of bonds per atom instead of bondlist, as that will work with shake as well
2017-08-20 09:18:04 -04:00
aa1ce09b12
more cleanup, checks and generalization of QEQ parameter file parsing
2017-08-18 20:03:47 -04:00
f945d4567d
new USER-MESO package
2017-08-18 17:33:42 -06:00
44ccdb86df
add checks when reading QEQ parameter file to avoid segfaults and memory corruption on incorrect files
2017-08-18 19:24:39 -04:00
2e6a928aa3
ignore file recently added to USER-INTEL
2017-08-18 19:23:33 -04:00
6f66e6c454
add new compute fragment/atom
2017-08-18 19:07:32 -04:00
6aa756968d
Temper_NPT and example
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New function that allows for parallel tempering (replica exchange) in MD in LAMMPS in the isothermal-isobaric ensemble (NPT)
Similar to temper which works in the canonical (NVT) ensemble.
An example is included that uses temper_npt
2017-08-18 15:21:49 -04:00
d671a04274
whitespace cleanup
2017-08-18 14:24:09 -04:00
bf7cff73d4
allocate the temporary special array on the heap and not the stack (it may get too big quickly) and clear the array before use.
2017-08-18 14:23:48 -04:00
9e85b3178a
molecule maxspecial value corrected when specials autogenerated
2017-08-17 21:39:25 -06:00
7ddcb6812b
patch 17Aug17
2017-08-17 16:02:20 -06:00
76cd61350d
Merge pull request #613 from akohlmey/collected-small-changes
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Collected small changes and bug fixes
2017-08-17 11:34:52 -06:00
fa3c0c61d6
Merge pull request #618 from lammps/intel
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USER-INTEL add-ons from Mike
2017-08-17 11:32:53 -06:00
c46d5ff422
Merge pull request #612 from giacomofiorin/colvars-update-2017-08-10
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Minor fixes to Colvars module
2017-08-17 11:32:38 -06:00
00aafef1a8
Merge pull request #597 from ndtrung81/three-body-short-nlist
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Implementing short neighbor lists for three-body gpu styles
2017-08-17 11:31:59 -06:00
1d4d2155a2
USER-INTEL add-ons from Mike
2017-08-15 17:12:07 -06:00
81e7d4a942
fix incorrect preprocessor define for windows
2017-08-12 00:35:50 -04:00
13b804eeeb
Merge branch 'USER-DPD_kokkos' into USER-DPD_GBhacks as of patch 10Aug17
2017-08-11 14:53:44 -04:00
0b3f1b8a15
patch 11Aug17
2017-08-11 12:19:02 -06:00
4041db8d1a
Merge branch 'master' into USER-DPD_kokkos as of patch 10Aug17
2017-08-11 13:25:28 -04:00
27553283c3
fix bug with pair_modify <style> compute not triggering the correct global change
2017-08-11 08:28:37 -04:00
df56b2d6a4
trigger relink after package library build through updating the time stamp on main.cpp
2017-08-11 08:16:20 -04:00
52bec0f380
patch 10Aug17
2017-08-10 16:44:09 -06:00
c8741f3a01
remove special_bonds extra keyword and refer to read_data and create_box instead
2017-08-10 15:12:56 -04:00
2a7d2dee36
add more strict checking of data when parsing molecule files to detect format errors
2017-08-10 14:49:51 -04:00
da01be7c18
More robust change from initial to target restraint centers in Colvars
2017-08-10 09:22:53 -04:00
0dc3cbaa8a
Revert "remove -DLAMMPS_MEMALIGN from "make mpi" and "make serial" for increased portability"
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This reverts commit 4e97b57508
2017-08-10 06:51:57 -04:00
