47684c8f6e
fix bug in MPI_Type_contiguous in MPI STUBS library
2015-06-16 15:19:22 -04:00
6c44021305
indicate whether groups are dynamic or static
2015-06-15 17:58:53 -04:00
bfe96b8a90
initialize cached result data fields for variables to "(undefined)"
2015-06-15 17:54:13 -04:00
bc5b582463
improved output format. single output in parallel runs
2015-06-15 17:44:13 -04:00
db1599c2ec
remove trailing whitespace from SRP code
2015-06-15 16:44:33 -04:00
a58542235c
create unique fix ids, so that pair_style srp can be used multiple times
2015-06-15 16:42:02 -04:00
8e12509c39
patch from tim sirk that allows applying pair_style srp to all bonds
2015-06-15 16:37:38 -04:00
7e60659394
allow to request multiple info categories at a time and add support for dumps
2015-06-14 13:47:33 -04:00
07983068ff
output lists of computes, fixes and regions as well
2015-06-13 22:46:01 -04:00
a502ab3f83
add box info to system output
2015-06-13 21:18:12 -04:00
c461e88700
use more compact format for system output
2015-06-13 17:31:31 -04:00
85d38d8b83
print full variable information
2015-06-13 16:24:55 -04:00
644f25191b
add support for printing variable list
2015-06-13 15:26:55 -04:00
8c1161092b
new info command for displaying internal state
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probably better done as extended variable commands
2015-06-12 07:25:50 -04:00
1638e59f30
various bugfixes to reference /tally computes
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- remove vector compute to avoid ambiguity when using atom style variables. fold reduction into compute_scalar.
- count pair contributions only if one of the two is one group and the other atom in the other group. groups can overlap (all/all counts all pairs)
- after using reverse communication to collect contributions from ghost atoms, we need to zero out the data from ghosts, or they'll be counted twice with compute reduce.
thanks to loris ercole for demonstrating the issues
2015-06-10 13:50:47 -04:00
dee993230d
do not write/restore comm_style to/from restart as you cannot go back from tiled to brick
2015-06-10 13:13:56 +02:00
df3030925f
provide additional information when starting a run or minimization
2015-06-10 11:50:38 +02:00
d5962f2788
expand restart facility to contain more atom and comm information
2015-06-10 11:45:40 +02:00
b9453580a7
store timestep value in restart files
2015-06-08 14:29:26 -04:00
be69736968
compute temperature of linear rigid bodies more accurately
2015-06-07 16:47:12 -04:00
27d94a0985
correctly handle hybrid pair styles in COMB and COMB3 coulomb tables
2015-06-05 20:02:02 -04:00
c64fbc3fcf
protect from possible out-of-bounds accesses detected by GCC 5.1
2015-06-05 12:15:13 -04:00
52f4590270
correct indexing cut-n-paste bug reported by loris
2015-06-04 05:02:21 -04:00
b59c48db4b
improve language of error message for missing pair coefficients
2015-06-04 02:27:05 -04:00
e642c5140a
make bond_style table compatible with CR/LF files
2015-05-27 17:59:12 -04:00
877dba2593
print warning instead of forcing a "run 0" or lmp->init when using write_dump
2015-05-24 17:02:35 +02:00
eb855c6a14
Merge remote branch 'lammps-ro/master' into lammps-icms
2015-05-22 14:48:14 +02:00
b63f8fdc2f
properly update the total atom count whem lost atoms are ignored
2015-05-22 05:53:38 -04:00
43d738e168
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13484 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-05-21 19:10:38 +00:00
85976b29ad
two more example computes for using the ev tally infrastructure
2015-05-20 16:16:49 -04:00
75ae099b03
clean up some missed changes.
2015-05-20 16:16:26 -04:00
1cdb64a786
rename compute tally/stress to stress/tally
2015-05-20 14:21:58 +02:00
69b8a38a9c
Merge remote branch 'lammps-ro/master' into lammps-icms
2015-05-19 14:44:42 +02:00
4ecbf6f456
add group handling to tally between two groups
2015-05-19 02:06:58 -04:00
e2092c09ed
fix total virial bug when running in parallel
2015-05-19 02:06:27 -04:00
9d79aadd9f
correct bugs in clearing arrays and unit conversion
2015-05-19 01:17:16 -04:00
4e9e279dd9
mostly functional example code
2015-05-18 18:04:29 -04:00
f110488db0
Added inside_nonperiodic()
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13482 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-05-18 21:08:06 +00:00
d9be5d7d63
Switched some inside() checks to inside_nonperiodic() checks
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13481 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-05-18 21:06:56 +00:00
bff094784d
Added error message to list
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13479 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-05-18 16:04:42 +00:00
e9dd5d8a65
clean up callback registration and improve implementation
2015-05-17 17:35:00 -04:00
31632ec34c
move the basic code from the Pair::ev_tally() hook from a fix to a compute
2015-05-16 16:06:45 -04:00
f9de6b9e61
Merge remote branch 'lammps-ro/master' into lammps-icms
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Resolved Conflicts:
doc/Manual.html
doc/Manual.txt
2015-05-16 13:45:33 +02:00
26c09979f3
Added inside box check for fix_gcmc moves
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13477 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-05-15 23:09:00 +00:00
aef75ace77
Added inside box check for fix_gcmc moves
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13476 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-05-15 22:41:51 +00:00
7c5320e342
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13472 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-05-15 19:47:16 +00:00
8177dd7612
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13469 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-05-15 17:25:41 +00:00
6106843d57
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13467 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-05-15 16:51:23 +00:00
c3fd41010d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13464 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-05-15 16:33:17 +00:00
437099b1e2
Merge remote branch 'lammps-ro/master' into lammps-icms
2015-05-15 12:12:47 +02:00
