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TNG version 1.7.3
2015-04-21
Mark Abraham
Merge "Merge
bran
c
h release-5-0"
commit
|
commitdiff
|
tree
2015-04-17
Mark Abra
h
a
m
Add comment about Andersen themostat and constr
a
i
n
ts
commit
|
commitdiff
|
tree
2015-04-09
Mark A
b
r
a
h
am
Merge branch release-5-0
commit
|
commitdiff
|
tree
2015-04-08
M
a
r
k
Abra
h
am
Update m
d
run Doxygen
commit
|
commitdiff
|
tree
2015-04-08
Mark Abra
h
am
Made pme_work_
t
opaque
commit
|
commitdiff
|
tree
2015-04-01
Mark Abraham
Initi
a
li
z
e n_t
r
icvec
field of
t
_
pbc always
commit
|
commitdiff
|
tree
2015-03-30
Mark Abraham
Imp
r
oved m
a
n
-
p
age machine
r
y
commit
|
commitdiff
|
tree
2015-03-19
Mark
Abraham
M
a
de error m
e
ssage m
o
re
gene
r
ic
commit
|
commitdiff
|
tree
2015-03-19
Mark Abraham
Extend Force sub-c
o
unters
commit
|
commitdiff
|
tree
2015-03-13
Mark
Abraham
Made GPU w
a
rning
messages more u
s
er fri
e
n
dly
commit
|
commitdiff
|
tree
2015-03-06
Mark
A
braham
Restor
e
wallcycl
e
subcounter n
a
me to
"
Bonded F"
commit
|
commitdiff
|
tree
2015-03-05
Mar
k
Abraham
Fix Andersen
t
her
m
o
s
t
ats
commit
|
commitdiff
|
tree
2015-03-03
Mark Abraham
Re-imple
m
ent gmx tune_pme -
c
p
i
commit
|
commitdiff
|
tree
2015-03-03
Mark
Abraham
Mo
v
e mdrun
s
ignalli
n
g code
commit
|
commitdiff
|
tree
2015-03-03
M
ark Ab
r
aha
m
Add test that pl
a
in
m
ulti-sim
u
l
ation works
commit
|
commitdiff
|
tree
2015-03-02
Mark Abraham
Run
replica-exc
h
ange test
s
with M
P
I enabled
commit
|
commitdiff
|
tree
2015-03-02
Mark Abraha
m
Add inf
r
a
str
u
c
t
u
r
e for run
n
ing
M
PI integration tests
commit
|
commitdiff
|
tree
2015-02-25
Mar
k
A
braham
New and
reorgan
i
z
ed documentat
i
on
commit
|
commitdiff
|
tree
2015-02-25
Mar
k
Abraham
Add content to
user g
u
ide
commit
|
commitdiff
|
tree
2015-02-25
Mark Abraham
S
p
lit pme
.
c into
m
ultiple
f
iles
commit
|
commitdiff
|
tree
2015-02-25
Mark
A
braham
A
dd mdp-options t
o
use
r
guide
commit
|
commitdiff
|
tree
2015-02-18
Ma
r
k Abr
a
h
a
m
R
e
e
n
a
b
le SIMD
f
or R-B
dihed
r
als
commit
|
commitdiff
|
tree
2015-02-13
Mark
A
braham
Fix mdrun-only build
commit
|
commitdiff
|
tree
2015-02-13
Mark Abraham
Implemented
docum
e
n
t
ation
w
i
th sphinx
commit
|
commitdiff
|
tree
2015-02-04
Mark Abra
h
am
Implemen
t
us
e
r
guide
commit
|
commitdiff
|
tree
2015-02-02
Mark Ab
r
aham
Merg
e
bran
c
h r
e
lease-5-0
commit
|
commitdiff
|
tree
2015-02-02
Mark Abraham
A
v
oid
near-
s
ilent ge
n
eration
of ze
r
o
e
nergie
s
commit
|
commitdiff
|
tree
2015-02-02
Mark Abraham
Fix use of s
i
md
.
h
commit
|
commitdiff
|
tree
2015-01-23
Mar
k
Abraham
Change some listed-f
o
rces headers
t
o be li
b
rary-only
commit
|
commitdiff
|
tree
2015-01-23
Mark A
b
raham
U
pdate FindCUDA
w
o
rk-around
commit
|
commitdiff
|
tree
2015-01-20
Mark Abraham
Re
m
oved gmx_head
e
r_config
.
h
commit
|
commitdiff
|
tree
2015-01-16
M
a
rk
A
braham
Fix BlueG
e
ne/Q build
with recent CM
a
ke
commit
|
commitdiff
|
tree
2015-01-15
Ma
r
k Abr
a
ham
Merge
b
ra
n
c
h release-5-0
commit
|
commitdiff
|
tree
2015-01-14
Mark Ab
r
aham
Fi
x
and
suppress wa
r
ni
n
gs on B
l
ueGene/Q
commit
|
commitdiff
|
tree
2015-01-14
Mark Abraham
Refactor OpenMP in
i
tialization
commit
|
commitdiff
|
tree
2015-01-14
Mark
Abr
a
ha
m
Re
m
ove
t
empo
r
ary
s
ymlinks from pre-5
.
0
tool names
commit
|
commitdiff
|
tree
2015-01-09
M
a
r
k
Abraham
Remove mdrun -testverlet
commit
|
commitdiff
|
tree
2015-01-08
Ma
r
k Abraham
Handle i
v
ec* correc
t
l
y
in DD
e
rror mes
s
age
commit
|
commitdiff
|
tree
2015-01-08
Mark Abraham
Fix
f
l
oating-poin
t
exception
commit
|
commitdiff
|
tree
2014-12-16
M
a
r
k
Abraham
Mo
v
e code to prepa
r
e
f
or GPU interface rew
o
r
k
commit
|
commitdiff
|
tree
2014-12-15
Mark
Abraham
Merge branch 're
l
ease-
5
-0'
commit
|
commitdiff
|
tree
2014-12-15
Mark Abraham
Re
m
oving ite
r
ation +
constraints framework
commit
|
commitdiff
|
tree
2014-12-15
Mark
Abraham
V
e
rs
i
on bumps after new release
commit
|
commitdiff
|
tree
2014-12-15
Mark Abraha
m
Version
5
.
0
.
4
commit
|
commitdiff
|
tree
2014-12-15
Mark Abraham
Fix con
s
t
rain
t
s checks in grompp
commit
|
commitdiff
|
tree
2014-12-15
Mark A
b
ra
h
am
Merge "Me
r
ge r
e
lease-4-6
into relea
s
e-5-0" in
t
o re
l
ease-5-0
commit
|
commitdiff
|
tree
2014-12-13
M
ark Abr
a
ham
Remo
v
e heuris
t
ic group-s
c
heme neighbour-list updat
e
s
commit
|
commitdiff
|
tree
2014-12-13
Ma
r
k
A
braham
Fix la
t
e
nt bug i
n
OpenMP
i
nitialization
commit
|
commitdiff
|
tree
2014-12-12
M
ark Abraham
Add S
t
r
i
ngFormatter and fo
r
matAndJoin to stringut
i
l
commit
|
commitdiff
|
tree
2014-12-11
Mark
Ab
r
aham
Me
r
ge release
-
4
-
6
into release-5-0
commit
|
commitdiff
|
tree
2014-12-09
Mark Abraham
Version bu
m
ps afte
r
new releas
e
commit
|
commitdiff
|
tree
2014-12-09
Mark Abraham
Version 5
.
0
.
3
commit
|
commitdiff
|
tree
2014-12-08
Mark Abraham
M
erge
"
Merge release-
5
-0 into master"
commit
|
commitdiff
|
tree
2014-12-08
Mar
k
Abra
h
am
Fix gro
u
p-scheme bug with cha
n
ging LJ par
a
m
e
t
ers in FE
commit
|
commitdiff
|
tree
2014-12-08
Mark
A
braham
Add basic GP
U
suppo
r
t
for
g
mx tune-pme
commit
|
commitdiff
|
tree
2014-12-05
Ma
r
k Abraha
m
C
lean
u
p non
-
PME part of
e
wald module
commit
|
commitdiff
|
tree
2014-12-05
Mark Abraha
m
Make mdrun print t
h
e list of
c
ompati
b
le GPUs
commit
|
commitdiff
|
tree
2014-12-05
M
a
rk A
b
r
a
ham
Mo
v
e
t
h
readin
g
s
u
pport into listed-forces m
o
dule
commit
|
commitdiff
|
tree
2014-12-05
Mark Abraham
Created d
o
_force_list
e
d
a
nd mo
v
ed code
t
o t
h
e mo
d
ule
commit
|
commitdiff
|
tree
2014-11-27
Mark Abraham
Convert re
m
aining callers o
f
d
o
_force to C++
commit
|
commitdiff
|
tree
2014-11-27
Mark Abrah
a
m
Remove use of inter
a
ction_mask_
i
ndice
s
on BG/Q
commit
|
commitdiff
|
tree
2014-11-27
Mar
k
Abraham
Merge branch release-4-6 i
n
to rel
e
ase-5-0
commit
|
commitdiff
|
tree
2014-11-27
Mar
k
A
braham
Merge "Merge release-5
-
0
i
nto master"
commit
|
commitdiff
|
tree
2014-11-26
Mark A
b
r
a
h
am
Fix trjconv modify
i
n
g
fr
.
time unne
c
essarily
commit
|
commitdiff
|
tree
2014-11-26
M
ark Abraham
Move code to domd
e
c module folde
r
commit
|
commitdiff
|
tree
2014-10-17
Mark
Abraham
Exte
n
d
g
mock to turn off socket listener
commit
|
commitdiff
|
tree
2014-10-17
Mark Abraham
Move
co
d
e to what will become the
e
w
ald
mo
d
ule
commit
|
commitdiff
|
tree
2014-10-15
M
a
rk Abraham
Con
v
e
rted many integrator-lo
o
p
f
i
l
e
s to C++
commit
|
commitdiff
|
tree
2014-10-13
Mark Abraham
M
e
rge release-4-
6
int
o
r
e
lease-5-0
commit
|
commitdiff
|
tree
2014-10-09
Mark Abraham
Fixed m
i
no
r
i
ssue with NPT conserved ener
g
y
commit
|
commitdiff
|
tree
2014-10-09
Mark Ab
r
aham
Clean up csha
k
e
()
and re
s
o
l
ve
o
ld issues
commit
|
commitdiff
|
tree
2014-10-06
Mar
k
A
b
raham
F
i
x tr
j
conv -split
n
ot
c
losing files
commit
|
commitdiff
|
tree
2014-10-03
Mark Abraham
Move pair-i
n
teracti
o
n
c
ode into listed-forces
modul
e
commit
|
commitdiff
|
tree
2014-10-03
Mark Ab
r
aham
Un
i
te
c
o
de for ha
n
dling liste
d
pairs
commit
|
commitdiff
|
tree
2014-10-01
Mark Abrah
a
m
Me
r
ge release-5-0
i
nt
o
master
commit
|
commitdiff
|
tree
2014-10-01
Mark Abraham
Version bu
m
ps aft
e
r
new release
commit
|
commitdiff
|
tree
2014-10-01
Mark
Abraham
Ve
r
sion 5
.
0
.
2
commit
|
commitdiff
|
tree
2014-09-29
Mar
k
Abraham
Merge
"
Merge relea
s
e
-
4-6 int
o
re
l
eas
e
-5-0" into release-5
-
0
commit
|
commitdiff
|
tree
2014-09-23
Mark Abrah
a
m
Re
n
amed bonded module as
'
listed
-
forces
'
commit
|
commitdiff
|
tree
2014-09-23
Mar
k
Abra
h
am
Refactor mdru
n
integrat
i
on te
s
ts
commit
|
commitdiff
|
tree
2014-09-22
Mar
k
Abraham
More quotes
commit
|
commitdiff
|
tree
2014-09-18
Mark A
b
r
a
ham
Mer
g
e branch release-4-
6
into
r
e
lease-
5
-0
commit
|
commitdiff
|
tree
2014-09-13
Mark Abraham
T
e
ach git that some files are binary
commit
|
commitdiff
|
tree
2014-09-12
Mark Abraham
M
i
n
or
c
han
g
es to mdru
n
-h
d
escriptions
commit
|
commitdiff
|
tree
2014-09-11
Mark
A
b
ra
h
am
Remove documentation refere
n
ces
to optimize-fft
commit
|
commitdiff
|
tree
2014-09-11
Mark
A
braham
Convert do
m
dec code to C++
commit
|
commitdiff
|
tree
2014-09-05
M
ar
k
Abraham
Version
bu
m
ps af
t
er new re
l
e
a
se
commit
|
commitdiff
|
tree
2014-09-05
Mark Abraha
m
Ve
r
sion
5
.
0
.
1
commit
|
commitdiff
|
tree
2014-09-04
Mark Abraham
C
r
eated bonded module
commit
|
commitdiff
|
tree
2014-09-03
Mar
k
Abraham
Fix mis-use
o
f fabs in
L
A
P
A
C
K
commit
|
commitdiff
|
tree
2014-09-03
M
ar
k
Abraham
More hack
i
ng to get the template to detect
a
n
d build
commit
|
commitdiff
|
tree
2014-09-01
Ma
r
k
Abraham
Fix
a
n
d
docume
n
t issues w
i
th temp
l
ate
.
cpp
commit
|
commitdiff
|
tree
2014-09-01
Mark Abraha
m
Merge "Merge
br
a
nch r
e
lease
-
4
-6 into release-5-0" into
.
.
.
commit
|
commitdiff
|
tree
2014-09-01
Mark Abraham
Fixes an
d
updates to BlueGene/Q support
commit
|
commitdiff
|
tree
2014-09-01
Mar
k
Abra
h
am
Merge b
r
a
n
ch r
e
lease-4-6 into rele
a
se-
5
-0
commit
|
commitdiff
|
tree
2014-09-01
Mark Abra
h
am
M
erge
"Mer
g
e
b
ran
c
h rele
a
s
e
-4
-
6 i
n
t
o
release-
5
-
0" into
.
.
.
commit
|
commitdiff
|
tree
2014-08-29
Mark Abrah
a
m
Ver
s
ion bu
m
p aft
e
r
4
.
6
.
7
commit
|
commitdiff
|
tree
2014-08-29
M
ark Abraham
Merge bran
c
h r
e
l
e
a
s
e-4-6
i
nto re
l
e
a
se-5-0
commit
|
commitdiff
|
tree
2014-08-23
Mark Abraham
Generalize markdown configurat
i
on
machin
e
ry
commit
|
commitdiff
|
tree
2014-08-23
Mark Abrah
a
m
Unify docum
e
ntation for webpage build
commit
|
commitdiff
|
tree
next