ee18ec8ec2
correct path to data file.
2015-08-26 01:11:38 -04:00
59ce36fa36
fix nasty USER-OMP bug for systems with few atoms
2015-08-26 00:52:02 -04:00
7746cf6aae
remove obsolete, undocumented or unused styles
2015-08-26 00:38:56 -04:00
ace1f1eb75
remove unused flag from package omp command
2015-08-26 00:25:50 -04:00
5049cb79a2
remove broken and unused pppm/tip4p/cg kspace style
2015-08-26 00:25:30 -04:00
dc85234bf6
remove unneeded files from voro++ library
2015-08-26 00:24:58 -04:00
9a5265221c
more tests for recently added features
2015-08-25 22:23:20 -04:00
016c64ba12
fix bracketing bug. duh!
2015-08-25 22:19:14 -04:00
3741282801
trigger per type communication cutoff output in test
2015-08-25 22:19:02 -04:00
3748ec5d81
cutghostuser needs to be set to then MAX of the cutusermulti values
...
Comm::cutghostuser influences the size of the subdomains and thus imapacts the neighborlist binning.
if we use multiple communication cutoffs, we have to set it accordingly.
When switching from single to multi mode and back, it thus needs to be reset to 0.0.
2015-08-25 22:18:35 -04:00
daec4f0153
add a run 0 to test, so we get to see the multi-type communication cutoffs
2015-08-25 21:28:26 -04:00
56ee125fc4
provide additional info for communication including cutoffs
2015-08-25 21:28:01 -04:00
cf770da486
avoid a NULL pointer dereference
2015-08-25 20:03:53 -04:00
5a04aee0de
need to propagate error status so that Travis CI fails on crashing tests
...
due to using a cd subdir; make ... ; cd .. construct the error status of the test run was that of the second cd (i.e. success), even if the tests had a failure.
2015-08-25 20:03:25 -04:00
0989c9dabe
implemented a comm_modify cutoff/multi feature suggested by martin wagner
...
comm_modify cutoff only applies to comm_modify mode single. with the
change, the cutoff can be extended for selected or all types with
mode multi. also clarify the situation in the docs.
2015-08-25 18:46:11 -04:00
ac77971f88
add proper tests and warning to USER-TALLY computes. fix index bug.
2015-08-25 17:38:30 -04:00
3591af9f33
add compute tally test and usage reference examples
2015-08-25 17:37:26 -04:00
39acb16e9a
Merge branch 'h5md-portability' into merge-test
2015-08-24 19:20:09 -04:00
426b3caf11
add wrapper to isolate all HDF5 API calls in the ch5md library
...
Calling HDF5 API calls from main LAMMPS creates problems on installations where HDF5 has been configured to use the v1.6 API by default (e.g. ubuntu 12.04 LTS).
This change adds a wrapper for the call to the ch5md library, where it is much easier to override the default with preprocessors directives.
It is the cleaner approach anyway.
2015-08-24 19:01:54 -04:00
06f8fa153c
remove direct HDF5 API call from main code; redirect to wrapper library instead
2015-08-24 18:05:43 -04:00
c073d178f2
correct path for h5md library
2015-08-24 16:04:07 -04:00
9032e809be
compile h5md library in the correct subdirectory
2015-08-24 16:03:29 -04:00
d77b7c2b77
compile h5md library correctly
2015-08-24 16:03:05 -04:00
b7cf4b00b0
Merge branch 'h5md-fix' into lammps-icms
2015-08-24 15:51:16 -04:00
dd5d7ec3b1
Merge branch 'master' of git://github.com/pdebuyl/lammps into h5md-fix
2015-08-24 15:50:52 -04:00
fd629d412d
step 1 on merging changes from ch5md to h5md
2015-08-24 15:49:27 -04:00
0fa1a952e0
rename h5md library path to which git seemed to have missed.
2015-08-24 15:45:25 -04:00
d287261e17
next attempt to fix the HDF5 compilation on Travis CI's ubuntu VMs.
2015-08-24 15:34:03 -04:00
591bb6f464
not all HDF5 calls are abstraced by wrapper library. need compatibility define in regular build, too.
2015-08-24 15:23:30 -04:00
54a14b07a3
change settings for H5MD support, so it compiles on ubuntu 12.04 LTS and add to CI
2015-08-24 15:06:45 -04:00
9fe16d70f2
do not throw an error if a thermostatted group has no DOFs. just do nothing.
2015-08-24 10:31:00 -04:00
57bfdfa891
update/correct packages list
2015-08-24 07:44:19 -04:00
fd5fdab945
add documentation for /tally computes
2015-08-23 19:01:18 -04:00
4818ebab50
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
# Conflicts:
# doc/Manual.html
# doc/Manual.txt
# src/dump.cpp
# src/main.cpp
2015-08-22 06:25:12 -04:00
962dd0da74
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13934 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-22 00:20:05 +00:00
01447fe913
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13933 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-22 00:20:02 +00:00
16d803e49e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13932 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-22 00:18:47 +00:00
3841dd58ca
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13931 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-21 22:55:12 +00:00
63534501c2
''
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13930 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-21 22:51:32 +00:00
f5388bbbb2
''
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13929 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-21 22:51:16 +00:00
d1405527d8
fix initializing in the wrong constructor.
2015-08-21 16:08:04 -04:00
ba999dbbd2
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps-icms
2015-08-21 14:43:49 -04:00
cba234e499
safer handling of file pointers when reading/writing dumps and restarts
...
this change guarantees that file pointers are initialized or set to NULL when not in use. File pointers are checked for being non-null before closing them.
2015-08-21 13:51:30 -04:00
d68c3769d0
update docs for timer output.
2015-08-21 10:03:53 -04:00
2da8a12e38
fix h5md library path
2015-08-21 14:42:14 +02:00
187e0b9ce4
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2015-08-21 06:48:52 -04:00
4bf254972b
add old inpu examples for user-tally. need to rework for release
2015-08-20 20:39:53 -04:00
3c62ef616b
make the /tally computes a separate user-package.
2015-08-20 20:29:05 -04:00
e75f24fd42
get rid of obsolete and unmaintained support for MSVC++
2015-08-20 20:04:54 -04:00
3e3a14688a
enforce initialization of pbc_flag to NULL.
2015-08-20 18:47:26 -04:00
