36c2947de7
silence compiler warnings
2020-12-07 01:06:47 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
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The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
8b154cfbf6
must not set *any* communicators in plumed lib when using MPI_STUBS
2020-06-08 10:38:20 -04:00
4cacc4701d
update plumed support to include version 2.6.0. Fix bug in API check
2020-02-13 16:03:58 +01:00
b6b022b610
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
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
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- 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
df3390e224
update formatting to closer match LAMMPS' programming style
2018-11-02 21:33:30 -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
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
2e79d9f340
Merged Pablo's fixes into the plumed interface for lammps
2018-10-25 21:45:35 +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
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
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Not sure if this has been done correctly. I add both the input and the output
2018-07-02 10:22:23 +01:00
ef0f9c0451
First attempt at permanent PLUMED interface
2018-06-29 12:26:19 +01:00
