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Diffusion lammps (lammm-master) Graph

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lammm-master

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CommitAuthorDetailsCommitted
5a21de608ebcsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13609 f3b2605a-c512-4ea7… 
Jul 16 2015
6cb173f5db99Axel Kohlmeyer
tweaks for memory info on windws and cross compilation 
Jul 16 2015
546a777f2a96Axel Kohlmeyer
avoid underflows with exponentials 
Jul 16 2015
6e4dca5398a9Axel Kohlmeyer
make file updates for recent changes 
Jul 16 2015
cacfe31b12a3Axel Kohlmeyer
some more updates for info command 
Jul 16 2015
f8adfc2c9956Axel Kohlmeyer
update error information in info command header 
Jul 16 2015
2aeafdf71d08Axel Kohlmeyer
update documetation about restarts. 
Jul 16 2015
79a36049b774sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13607 f3b2605a-c512-4ea7… 
Jul 16 2015
4c5985d7e824sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13606 f3b2605a-c512-4ea7… 
Jul 16 2015
085bc7bf20c7Axel Kohlmeyer
correct broken merge 
Jul 16 2015
796db40bc43dAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 16 2015
eceb8f15cf21sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13604 f3b2605a-c512-4ea7… 
Jul 16 2015
54079a74ff60Axel Kohlmeyer
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps… 
Jul 16 2015
d23e550aab1asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13602 f3b2605a-c512-4ea7… 
Jul 15 2015
f7bc08d83d39sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13601 f3b2605a-c512-4ea7… 
Jul 15 2015
062a3575b6c3athomps
Made small change to how fix_species affects neighbor frequency 
Jul 15 2015
dba2abcba35bathomps
Remove unused ngroup calc 
Jul 15 2015
f104f5979694Axel Kohlmeyer
make openmpi-small target compatible with rtti and exceptions 
Jul 15 2015
0d27fd720de5Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 15 2015
a6639a0fa74bAxel Kohlmeyer
add marker to make introspection info more recognizable 
Jul 15 2015
f393d0160a66stamoor
Slight tweaks to Kokkos Makefiles 
Jul 14 2015
74aa4926d965sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13588 f3b2605a-c512-4ea7… 
Jul 14 2015
e60fcd98f503sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13587 f3b2605a-c512-4ea7… 
Jul 14 2015
fb119579ef6fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13586 f3b2605a-c512-4ea7… 
Jul 14 2015
639c39f38a15sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13585 f3b2605a-c512-4ea7… 
Jul 14 2015
7c2f518e8d0dsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13584 f3b2605a-c512-4ea7… 
Jul 14 2015
61ec2f78acb5sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13583 f3b2605a-c512-4ea7… 
Jul 14 2015
47e13d72a8dcsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13582 f3b2605a-c512-4ea7… 
Jul 14 2015
26b23a47cd8asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13581 f3b2605a-c512-4ea7… 
Jul 14 2015
ca4fa347b359sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13579 f3b2605a-c512-4ea7… 
Jul 14 2015
4e6e4da3833csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13578 f3b2605a-c512-4ea7… 
Jul 14 2015
64e0dec066besjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13576 f3b2605a-c512-4ea7… 
Jul 14 2015
dd450680a851sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13575 f3b2605a-c512-4ea7… 
Jul 14 2015
ba5cad5641c2sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13574 f3b2605a-c512-4ea7… 
Jul 14 2015
233c6521dc3asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13573 f3b2605a-c512-4ea7… 
Jul 14 2015
476ff262c754sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13572 f3b2605a-c512-4ea7… 
Jul 14 2015
f80fb40454c6Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 14 2015
ce60dc028dcaAxel Kohlmeyer
some more refactoring of introspection output 
Jul 14 2015
6606a836f898sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13569 f3b2605a-c512-4ea7… 
Jul 13 2015
ac35671f8a49sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13568 f3b2605a-c512-4ea7… 
Jul 13 2015
cd6fbf4f593fAxel Kohlmeyer
use mallinfo() on linux as well. 
Jul 11 2015
68e528601a05Axel Kohlmeyer
proper use of getrusage() and mallinfo() to get dynamical memory info 
Jul 11 2015
9797ad10c580Axel Kohlmeyer
correct out of bounds/format error when using -DLAMMPS_BIGBIG 
Jul 11 2015
5e2ecf7ec3ceAxel Kohlmeyer
handle lammps python module instances with names correctly. 
Jul 10 2015
9f4fdbbde86bAxel Kohlmeyer
catch whether USER-ATC is compiled with -DLAMMPS_BIGBIG and abort if yes 
Jul 10 2015
296ad4b593a2Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 10 2015
5880f41391bcAxel Kohlmeyer
add nocoeff option to write_data to skip writing FF parameters 
Jul 10 2015
c210fae87d70stamoor
Fixing Kokkos memory bug 
Jul 10 2015
42ef87755e82stamoor
Fixing Kokkos bug with restarts 
Jul 10 2015
e552ffbb5a5dAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 9 2015
1cc16bdf9bd7Axel Kohlmeyer
more pieces of information for info command 
Jul 9 2015
616e95e1e8dcsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13562 f3b2605a-c512-4ea7… 
Jul 9 2015
5501c07f732fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13561 f3b2605a-c512-4ea7… 
Jul 9 2015
1ec5dd602d49sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13559 f3b2605a-c512-4ea7… 
Jul 9 2015
2e1c8137c4fesjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13558 f3b2605a-c512-4ea7… 
Jul 9 2015
aa3510a4e30fAxel Kohlmeyer
avoid naming conflict for typedef of word ATOM in MinGW 
Jul 8 2015
af77cd4dfd3cAxel Kohlmeyer
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps… 
Jul 8 2015
449355bc2b74Axel Kohlmeyer
small performance improvement for BOP. 
Jul 8 2015
eb6c99bf1910sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13554 f3b2605a-c512-4ea7… 
Jul 8 2015
a222aa29d938sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13553 f3b2605a-c512-4ea7… 
Jul 8 2015
d4ff848ea8e8sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13552 f3b2605a-c512-4ea7… 
Jul 8 2015
d8cc5a4bd8b9sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13551 f3b2605a-c512-4ea7… 
Jul 8 2015
d88e01ed64e9sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13549 f3b2605a-c512-4ea7… 
Jul 8 2015
7a4fbd49f87dsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13548 f3b2605a-c512-4ea7… 
Jul 8 2015
596a3a92ae5csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13547 f3b2605a-c512-4ea7… 
Jul 8 2015
d434e66be22asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13546 f3b2605a-c512-4ea7… 
Jul 8 2015
9414009de0a5sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13545 f3b2605a-c512-4ea7… 
Jul 8 2015
a3c3e6cb4b83sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13544 f3b2605a-c512-4ea7… 
Jul 8 2015
e8a42c4efb69Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 8 2015
7b3f236f7ff7athomps
Enabled Coulombic pair styles without energy_full 
Jul 8 2015
e52b320061bdathomps
Enabled Coulombic pair styles without energy_full 
Jul 8 2015
0210c456536cathomps
Only root process calls potential_date 
Jul 8 2015
d464e971e458athomps
Added clarification about template molecule coordinates 
Jul 8 2015
1d04d83b1edaathomps
Added protection against using charges without full_energy 
Jul 8 2015
c368b5f9889dathomps
Added protection against using charges without full_energy 
Jul 8 2015
cd4d1ec7da33athomps
Updated the GCMC documentation 
Jul 7 2015
52399ecabab2Axel Kohlmeyer
print some reasonable approximation of the communication cutoff. 
Jul 7 2015
8749c91a3ce8athomps
Changed algorithm for generating rotation axis 
Jul 7 2015
f03b5a8036faathomps
Fixed problem with image flags in attempt_molecule_insertion_full() and cleaned… 
Jul 7 2015
330b716a1cc7Axel Kohlmeyer
fix documentation 
Jul 7 2015
05e77f8ca045Axel Kohlmeyer
fix bug in second reading of bop potential file 
Jul 7 2015
93b7ae077939Axel Kohlmeyer
correct output bug in final wall time message 
Jul 7 2015
4e9e96d71398Axel Kohlmeyer
also compile voro++ executable for other uses 
Jul 7 2015
5699b1e50e17Axel Kohlmeyer
strip off ^Ms 
Jul 7 2015
ab2e5c5366bcAxel Kohlmeyer
support exception handling 
Jul 7 2015
468d139cac5bAxel Kohlmeyer
re-introduce past cleanups and bugfixes for BOP 
Jul 7 2015
42ff3a7abaffAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 7 2015
217fdbc36076athomps
Added DATE reporting for parameter file 
Jul 6 2015
e60ccb6f9ad3sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13533 f3b2605a-c512-4ea7… 
Jul 6 2015
819276d7bb7dsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13532 f3b2605a-c512-4ea7… 
Jul 6 2015
0ab61a40ca21sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13531 f3b2605a-c512-4ea7… 
Jul 6 2015
fc933f28ff7esjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13530 f3b2605a-c512-4ea7… 
Jul 6 2015
a0163ac95631sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13529 f3b2605a-c512-4ea7… 
Jul 6 2015
1cfff7229587sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13528 f3b2605a-c512-4ea7… 
Jul 6 2015
5aafb054869esjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13527 f3b2605a-c512-4ea7… 
Jul 6 2015
da4f029cfb52sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13526 f3b2605a-c512-4ea7… 
Jul 6 2015
4155d707486bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13525 f3b2605a-c512-4ea7… 
Jul 6 2015
480fdccae148sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13524 f3b2605a-c512-4ea7… 
Jul 6 2015
dd8b6a6a6d2fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13522 f3b2605a-c512-4ea7… 
Jul 6 2015
5622ae88b41fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13521 f3b2605a-c512-4ea7… 
Jul 6 2015
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