21db4bc68c
update to USER-FEP docs and examples
2015-05-15 00:59:50 -04:00
09bb220083
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.html
doc/Manual.txt
2015-02-25 17:03:53 -05:00
cb912c1954
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13150 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-02-24 16:28:56 +00:00
74ba3d3095
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.html
doc/Manual.txt
2014-12-01 11:27:44 -05:00
6d4200ec45
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12800 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-11-26 16:05:29 +00:00
1bfeda4e3e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12799 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-11-26 16:04:35 +00:00
475aa20270
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.html
doc/Manual.txt
doc/Section_intro.txt
doc/fix_gle.txt
doc/fix_ipi.txt
examples/USER/i-pi/README
src/USER-MISC/README
src/USER-MISC/fix_gle.cpp
src/USER-MISC/fix_ipi.cpp
src/USER-MISC/fix_ipi.h
2014-11-25 15:01:31 -05:00
6f94c97e48
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12786 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-11-24 19:52:27 +00:00
223eea1510
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12784 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-11-24 19:38:27 +00:00
a52ad2d6dd
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12772 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-11-24 17:14:39 +00:00
72bf576c1a
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.html
doc/Manual.txt
src/compute_force_molecule.cpp
2014-11-21 10:05:55 -05:00
d845ef5e8f
ATC version 2.0, date: Nov20
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12758 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-11-20 18:59:07 +00:00
7d179faa17
update colvars example outputs
2014-11-06 16:46:41 -05:00
aa9c30ae99
update reference log file for colvars examples
2014-10-29 18:35:52 -04:00
fa9c01c701
include histogram output in metadynamics example
2014-10-27 14:53:55 -04:00
c841d1dcb0
update colvars reference log files with current LAMMPS/colvars version
2014-10-26 04:46:59 -04:00
a8a95efae3
simple input examples for testing more colvars use cases for syntax and files generated
2014-10-25 16:36:18 +02:00
9dd1fd29b2
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
src/MAKE/MORE/Makefile.debug
src/MAKE/MORE/Makefile.openmpi
src/MAKE/MORE/Makefile.serial
src/MAKE/MORE/Makefile.ubuntu_simple
src/MAKE/Makefile.g++
src/MAKE/Makefile.serial-opt
2014-09-27 06:34:33 -04:00
bf8b5e4d63
Fixing broken basal example
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12562 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-26 17:00:51 +00:00
62c95d86a8
Fixing broken USER-EFF example
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12560 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-26 14:57:08 +00:00
e162a292b6
Merge remote branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.html
doc/Manual.txt
lib/cuda/Makefile.defaults
2014-09-12 13:07:05 +02:00
bbc60e3aef
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12494 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-11 16:54:18 +00:00
dbc55a403f
overhaul of fix ipi to be more consistent with LAMMPS programming conventions
2014-08-12 11:33:59 -04:00
f78d0004f3
include example for i-PI use with fix ipi
2014-08-11 18:00:14 -04:00
57b8a339eb
clean up reading of C matrix and fix missing scaling bug
2014-08-05 01:51:31 -04:00
8821eb0518
cleaned up code some. doesn't seem to fully work yet.
2014-08-05 01:14:23 -04:00
c46236d706
update input examples to be more similar to other LAMMPS examples
2014-08-04 23:09:34 -04:00
ff39614926
import updated GLE fix from michele ceriotti
2014-08-04 22:17:04 -04:00
86d4432ff8
import colored langevin thermostat package from michele ceriotti
...
this is the unmodified patch without testing its functionality.
2014-06-23 18:15:03 -04:00
063fae8961
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2014-06-11 06:15:59 -04:00
7e1c6ccfac
Fixing more broken USER-EFF examples
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12113 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-06-10 18:17:25 +00:00
fcb81d2b48
Fixing broken USER-EFF examples
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12110 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-06-10 17:00:33 +00:00
00db690e64
Updating USER-EFF examples to use compute property/atom
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12109 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-06-10 16:07:24 +00:00
28b9fa3754
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12107 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-06-10 15:03:41 +00:00
1ee7cb100d
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.html
doc/Manual.txt
src/atom_vec_hybrid.cpp
src/verlet.cpp
2014-06-07 19:29:51 -04:00
8dad71810c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12089 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-06-05 12:52:13 +00:00
f9f7283fa5
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.html
doc/Manual.txt
src/accelerator_cuda.h
2014-05-14 07:18:26 -04:00
f9864c81e0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11983 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-05-13 16:17:32 +00:00
24fb679e55
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
...
CResolved onflicts:
doc/Manual.html
doc/Manual.txt
doc/Section_commands.txt
doc/Section_packages.txt
doc/compute_fep.html
doc/compute_fep.txt
doc/fix_adapt_fep.html
doc/fix_adapt_fep.txt
doc/pair_lj_soft.html
doc/pair_lj_soft.txt
src/USER-FEP/Install.sh
src/USER-FEP/README
src/USER-FEP/compute_fep.cpp
src/USER-OMP/pair_coul_cut_soft_omp.cpp
src/USER-OMP/pair_coul_long_soft_omp.cpp
src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.cpp
src/USER-OMP/pair_lj_cut_coul_long_soft_omp.cpp
src/USER-OMP/pair_lj_cut_soft_omp.cpp
src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.cpp
src/USER-OMP/pair_tip4p_long_soft_omp.cpp
2014-05-10 17:15:55 -04:00
944b898d71
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11956 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-05-09 15:35:51 +00:00
86843200fd
remove redundant files
2014-05-02 16:24:37 -04:00
99f9652c49
update examples for USER-FEP
2014-04-24 17:46:11 -04:00
e04545e26d
reworked USER-FEP code to emit less warnings and be USER-OMP compatible
2014-04-21 17:16:46 -04:00
89044ec1f8
add files missing from previous import of the project
2014-04-18 14:43:25 -04:00
69c06791a5
import USER-FEP package from https://github.com/agiliopadua/compute_fep
...
copied the code into the suitable directories and made some adjustments
to include it cleanly. need to think about makeing derived classes, soft
core versions in USER-OMP and also soft-core versions of lj/sdk.
2014-04-18 14:35:23 -04:00
0a1f876f4e
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2014-04-15 18:13:25 -04:00
1f0a6ae006
Fixed broken basal example
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11787 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-14 21:24:23 +00:00
532a4e66fb
Fixed broken examples by adding NULL after stess/atom commands
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11786 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-14 21:08:05 +00:00
f8daecd639
Merge remote branch 'lammps-ro/master' into lammps-icms
...
Resolved Conflicts:
doc/Manual.html
doc/Manual.txt
examples/USER/openmp/parm.pegc12e8
examples/USER/openmp/parm.pegc12e8-omp
2014-04-09 13:49:45 +02:00
0b8bc83b4b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11737 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-08 16:57:11 +00:00
