3c53efb1ca
don't set MPI communicator when compiling in serial with MPI stubs
2019-07-24 16:03:11 -04:00
75e2981bda
Using force_timeout call instead of throwing error for plumed stop
2019-06-16 17:52:20 +01:00
98d9a9a4d2
Added call to PLUMED with setStopFlag so that PLUMED can stop LAMMPS if it needs to. This would be needed if you were computing committors for example
2019-06-16 16:09:32 +01:00
61e9dc4c8d
more accurate checking for styles using utils::strmatch() instead of strcmp() or strncmp()
2019-06-07 07:14:57 -04:00
a59a385d6e
fix storage size for internal compute ids in fix plumed
2019-01-31 02:55:37 -05:00
8c323a7056
fix issue in USER-PLUMED due to incorrectly copying strings
2019-01-26 05:58:41 -05:00
984f415196
fix memory leak in fix plumed
2018-12-06 19:05:39 -05:00
55654ca68e
fix memory leak due to virial_lmp
2018-11-28 00:35:47 +01:00
04520e627d
add code and scripts to support all three plumed linkage modes with fix plumed for conventional build
2018-11-14 21:26:36 -05:00
a3ca177d20
various small changes and reformatting
...
- add memory usage estimator
- test against varying number of atoms
- test against non-consecutive atom tags
- test for 32-bit overflow in number of atoms
- test for 32-bit overflow in timestep
- reduce tail correction error to warning
- more LAMMPS style formatting of the source code
- remove trailing whitespace
- avoid leaking memory from allocated arrays for masses/charges/tags
2018-11-04 19:52:10 -05:00
a3c0fe7726
Added check on fix modify for PLUMED to ensures that virial is calculated for group all
2018-11-04 11:43:07 +00:00
a051d61e1f
Added functionality to support fix modify for fix plumed
2018-11-04 11:24:01 +00:00
8cb665f013
Added functionality to throw error when time step changes and PLUMED is being used
2018-11-04 10:21:28 +00:00
cb8c51e353
Got rid of some of the hard-coded units in the plumed interface
2018-11-03 18:13:28 +00:00
badfdd7433
download only the plumed-src package and include further tweaks to be compatible with plumed 2.5b
2018-11-03 00:21:10 -04:00
18216de084
correctly check for fixes that maintain their own pressure compute
2018-11-02 23:21:09 -04:00
3cb2291a5a
need to include comm.h now
2018-11-02 22:52:51 -04:00
54c52c3bdf
adjust compilation settings to link in plumed library statically and all its dependencies
2018-11-02 22:52:36 -04:00
df3390e224
update formatting to closer match LAMMPS' programming style
2018-11-02 21:33:30 -04:00
d185b34b19
reformat to closer match LAMMPS programming style
2018-11-02 21:19:53 -04:00
30518a993b
add LAMMPS header
2018-11-02 21:14:36 -04:00
50b99c8450
silence compiler warnings about unused arguments
2018-10-31 00:19:06 -04:00
044507640f
include Plumed.h with full path
2018-10-29 06:52:19 -06:00
25b425dbb0
no need to import the PLMD namespace globally
2018-10-28 22:21:35 -04:00
3a082e227e
remove obsolete and redundant files
2018-10-28 21:33:51 -04:00
54d728c0c7
reduce need for include files by adding forward declaration
2018-10-28 21:33:06 -04:00
ae499b980d
make Plumed.cpp obsolete in USER-PLUMED code by inserting it into fix_plumed.cpp
2018-10-28 21:32:47 -04:00
925d6d37b9
adjust header inclusion to current LAMMPS conventions
2018-10-28 21:32:01 -04:00
bdf3764905
update user-plumed Install.sh file to fit better into LAMMPS, adjust to changes in lib folder
2018-10-28 21:31:40 -04:00
f70af61b35
Added new version of Plumed wrapper
2018-10-28 09:27:22 +00:00
2e79d9f340
Merged Pablo's fixes into the plumed interface for lammps
2018-10-25 21:45:35 +01:00
4734bc09dc
Added descriptions of static linking of PLUMED to README files
2018-07-11 21:56:08 +01:00
492e945b5a
Added options to link plumed statically
2018-07-11 16:39:52 +01:00
4d5635a3c4
Fixed virial contribution from PLUMED
2018-07-10 16:01:45 +01:00
c84ae38e34
Fixed installation scripts for PLUMED
2018-07-09 17:27:41 +01:00
43cdca80f2
Fixed passing of charges
2018-07-09 15:06:10 +01:00
b299bfa821
Started adding tests on PLUMED interface
2018-07-02 13:58:38 +01:00
2c5f2a6683
Added running example of PLUMED + LAMMPS
...
Not sure if this has been done correctly. I add both the input and the output
2018-07-02 10:22:23 +01:00
f5642ac292
Removed reference to local version of PLUMED from interface
2018-06-29 16:28:53 +01:00
ef0f9c0451
First attempt at permanent PLUMED interface
2018-06-29 12:26:19 +01:00
