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Fixes newly introduced bug in make_ndx.
2015-06-29
Mark Abraham
Doc
u
ment
e
d build types in develo
p
er
g
uide
commit
|
commitdiff
|
tree
2015-06-29
Mark Abraham
Merge release-4-6 in
t
o release-5
-
0
commit
|
commitdiff
|
tree
2015-06-29
Mark Abraham
Add M
S
AN
b
uild type
commit
|
commitdiff
|
tree
2015-06-29
Mark Abr
a
ham
Fix all use o
f
nbnxn_simd
.
h
commit
|
commitdiff
|
tree
2015-06-27
M
a
rk Abrah
a
m
Merge rele
a
s
e
-5-0 int
o
master
commit
|
commitdiff
|
tree
2015-06-26
M
a
r
k
Abraham
Merge release-4-6 into rel
e
ase-5-0
commit
|
commitdiff
|
tree
2015-06-26
Mark
Abraham
Fix mdrun -c
o
nfo
u
t sometimes affect
i
n
g final
.
e
dr
f
rame
commit
|
commitdiff
|
tree
2015-06-25
Mark A
b
raham
Merge "Merge release-5-0
i
nto master"
commit
|
commitdiff
|
tree
2015-06-25
Mark Abrah
a
m
Me
r
ge release-5-0 into
m
as
t
er
commit
|
commitdiff
|
tree
2015-06-24
Mark A
b
ra
h
am
Merge release
-
4
-6 into release-5-0
commit
|
commitdiff
|
tree
2015-06-18
Mark Abraham
Fix
t
ypo i
n
GMX_
B
UILD_OWN_FFTW
m
ess
a
ge
commit
|
commitdiff
|
tree
2015-06-16
Mark A
b
raham
Stop people installing
into the
bui
l
d tree
commit
|
commitdiff
|
tree
2015-06-16
Mark
A
b
r
aham
Move code
f
o
r managing mdrun
-cpi and -app
e
nd
commit
|
commitdiff
|
tree
2015-06-16
Mark
A
braham
Fix
pairs_
n
b no
t
re
c
ognized
as par
t
o
f
m
oleculetype
commit
|
commitdiff
|
tree
2015-06-16
M
ark Abr
a
ham
Add
u
nit tests for
ArrayRef
commit
|
commitdiff
|
tree
2015-06-12
M
ark
Abraham
Fix command
l
ine test data
commit
|
commitdiff
|
tree
2015-06-11
Ma
r
k Abraham
Merge "Mer
g
e
branc
h
release-4-6 into release-5-0" into
.
.
.
commit
|
commitdiff
|
tree
2015-06-11
Ma
r
k
A
braham
Han
d
le ti
m
ing better
in Jenkins
commit
|
commitdiff
|
tree
2015-06-11
Mark Ab
r
aham
Clean up vsite in
t
eracti
o
n
c
lean-up code
commit
|
commitdiff
|
tree
2015-06-09
Mark Abraham
Document l
i
mitations of t
r
j
conv -dump
commit
|
commitdiff
|
tree
2015-06-09
Mark
Abraham
Merge branch
release-
4
-6 into re
l
ease-5-0
commit
|
commitdiff
|
tree
2015-06-05
Mark Abra
h
am
Remove g
m
x_
s
imd_check_and_re
s
et_o
v
erfl
o
w
commit
|
commitdiff
|
tree
2015-06-04
Mark
Abraham
Fix naming
from
"
Gromacs" to "GRO
M
A
CS"
commit
|
commitdiff
|
tree
2015-05-27
M
a
r
k
Abr
a
ham
Fix w
a
r
nings fr
o
m
GCC 5
commit
|
commitdiff
|
tree
2015-05-26
Mark Abraham
Avoid possible floating-point
e
xception
commit
|
commitdiff
|
tree
2015-05-26
Mark
A
braham
Convert ewa
l
d mod
u
le
to
C
+
+
commit
|
commitdiff
|
tree
2015-05-26
Mark Abraham
Fix u
s
e
of hard-coded temporary filen
a
me
commit
|
commitdiff
|
tree
2015-05-23
Mark A
b
raham
Fix
m
i
s
use of gm
x
_simd_check_and_re
s
et_overflow
commit
|
commitdiff
|
tree
2015-05-21
Mark Abraham
Add integration test for e
m
pty domain
commit
|
commitdiff
|
tree
2015-05-19
Mark
A
b
r
aham
Add checks for correct use of SIMD heade
r
s
.
commit
|
commitdiff
|
tree
2015-05-19
Mark Ab
r
a
h
a
m
Refactor FFTW se
t
up
commit
|
commitdiff
|
tree
2015-05-17
Mark
A
braham
M
erge branch origin/release-5-0
commit
|
commitdiff
|
tree
2015-05-16
Mark Abr
a
ham
Suppr
e
ss GCC5 warnings w
i
th int
e
rna
l
B
oost
commit
|
commitdiff
|
tree
2015-05-14
Mark Abraham
Fix
o
wn-FFTW build
commit
|
commitdiff
|
tree
2015-05-13
Mark Abr
a
ham
Versio
n
bumps aft
e
r new release
commit
|
commitdiff
|
tree
2015-05-13
Mark Abraham
Vers
i
on
5
.
0
.
5
commit
|
commitdiff
|
tree
2015-05-12
M
ark Abraham
Fix uninitialized field
s
i
n
grompp t_state
commit
|
commitdiff
|
tree
2015-05-11
Mark Abra
h
am
Work around gcc 5 warning
s
with Google Test
commit
|
commitdiff
|
tree
2015-05-10
Mar
k
Ab
r
aham
Merge "Merge branch release
-
5-0"
commit
|
commitdiff
|
tree
2015-05-09
Mark Ab
r
aham
Merge branch
release
-
5-0
commit
|
commitdiff
|
tree
2015-05-06
Mark Abraham
Fixed recently-i
n
troduc
e
d
co
u
ple-lamb
d
a warning
m
es
s
age
commit
|
commitdiff
|
tree
2015-05-06
M
a
rk Abraham
F
i
x SIMD
u
n
i
t tests o
n
BG/Q
commit
|
commitdiff
|
tree
2015-05-05
Mark Abraham
Merge release-4-6 into rel
e
ase-5-0
commit
|
commitdiff
|
tree
2015-04-30
Mark Abraham
M
o
v
e G
P
U implementation
to new i
n
te
r
face
commit
|
commitdiff
|
tree
2015-04-28
Mark Abraham
A
dd application-
c
lock NVML-base
d
support fo
r
Quadro
.
.
.
commit
|
commitdiff
|
tree
2015-04-27
Mark Abraham
Clean up remn
a
nts i
n
mdrun
commit
|
commitdiff
|
tree
2015-04-24
Mark
A
b
ra
h
am
Add dev
e
l
o
per docs for new documenta
t
i
o
n in
f
rastruc
t
u
re
commit
|
commitdiff
|
tree
2015-04-23
Mark Abraham
First bet
a
release of
5
.
1
commit
|
commitdiff
|
tree
2015-04-21
Mark Abraham
Mer
g
e "Merge b
r
anch release-5-0"
commit
|
commitdiff
|
tree
2015-04-17
Mark Abraham
Add c
o
mment about Andersen themostat a
n
d constraints
commit
|
commitdiff
|
tree
2015-04-09
Mark Abraham
Merge b
r
anch
r
ele
a
s
e
-
5-0
commit
|
commitdiff
|
tree
2015-04-08
M
a
r
k Abraham
Update
mdrun D
o
x
yg
e
n
commit
|
commitdiff
|
tree
2015-04-08
Mark
A
brah
a
m
Made
pme_work_t op
a
que
commit
|
commitdiff
|
tree
2015-04-01
Mark Abraham
Initi
a
li
z
e n_tricvec fiel
d
of t_
p
bc always
commit
|
commitdiff
|
tree
2015-03-30
Mark Abra
h
am
Im
p
r
oved m
a
n-page
m
achinery
commit
|
commitdiff
|
tree
2015-03-19
Mark Abra
h
am
Mad
e
e
rror mes
s
age m
o
re generic
commit
|
commitdiff
|
tree
2015-03-19
Mar
k
A
b
raham
Extend For
c
e su
b
-co
u
nters
commit
|
commitdiff
|
tree
2015-03-13
Ma
r
k Abr
a
ha
m
Made GPU warning me
s
s
ages m
o
re user friend
l
y
commit
|
commitdiff
|
tree
2015-03-06
Mark Abra
h
am
Restore
wa
l
lcyc
l
e s
u
bcou
n
ter name
to "
B
onded F"
commit
|
commitdiff
|
tree
2015-03-05
Mark A
b
r
a
ham
Fix Andersen
t
he
r
mostats
commit
|
commitdiff
|
tree
2015-03-03
Mark
A
braha
m
Re
-
imple
m
en
t
gmx tune_pme -c
p
i
commit
|
commitdiff
|
tree
2015-03-03
Mark Abraham
M
o
ve mdrun si
g
nalli
n
g code
commit
|
commitdiff
|
tree
2015-03-03
Mark Abraham
Add test that
p
lain multi-simulation
w
o
rks
commit
|
commitdiff
|
tree
2015-03-02
M
a
rk Abrah
a
m
Run replica-exchange te
s
t
s
with MPI enabled
commit
|
commitdiff
|
tree
2015-03-02
M
ark Abraham
A
d
d infras
t
ruc
t
u
r
e
f
or runn
i
ng MPI
i
n
tegration tests
commit
|
commitdiff
|
tree
2015-02-25
Mark Abraham
New and reor
g
a
n
ized documenta
t
io
n
commit
|
commitdiff
|
tree
2015-02-25
Ma
r
k
Abraham
Add content
t
o user
g
uid
e
commit
|
commitdiff
|
tree
2015-02-25
Mark
Abrah
a
m
Split pme
.
c into m
u
ltiple files
commit
|
commitdiff
|
tree
2015-02-25
Mark Ab
r
a
h
am
Add md
p
-o
p
tions to us
e
r guide
commit
|
commitdiff
|
tree
2015-02-18
Mark Abraham
R
eenable SIMD for R-B dih
e
drals
commit
|
commitdiff
|
tree
2015-02-13
Mark Abraham
Fix mdrun-only
b
uil
d
commit
|
commitdiff
|
tree
2015-02-13
M
ar
k
Abrah
a
m
Im
p
lement
e
d
d
o
c
umentation with
sph
i
nx
commit
|
commitdiff
|
tree
2015-02-04
M
a
rk Abraham
Implement user guid
e
commit
|
commitdiff
|
tree
2015-02-02
Mar
k
Abraham
Merge branch release-5-0
commit
|
commitdiff
|
tree
2015-02-02
Mark Abraham
Avo
i
d near-sil
e
nt generation of zero energi
e
s
commit
|
commitdiff
|
tree
2015-02-02
Mark Abraham
Fix use of sim
d
.
h
commit
|
commitdiff
|
tree
2015-01-23
M
a
rk A
b
r
aham
Change some listed-for
c
es headers to be library-only
commit
|
commitdiff
|
tree
2015-01-23
Mar
k
Ab
r
a
h
a
m
Upd
a
te FindCUDA wo
r
k
-around
commit
|
commitdiff
|
tree
2015-01-20
M
a
r
k
Abraham
Removed gmx_
h
eader_con
f
ig
.
h
commit
|
commitdiff
|
tree
2015-01-16
Mark Abraham
F
i
x
B
lu
e
G
ene/Q build with recent CMake
commit
|
commitdiff
|
tree
2015-01-15
Mark Abraham
Merge
b
r
anch
r
e
le
a
se-
5
-0
commit
|
commitdiff
|
tree
2015-01-14
Mark Abraham
Fix and
suppress warnings
on BlueGene/Q
commit
|
commitdiff
|
tree
2015-01-14
M
ark Abraham
Ref
a
c
t
or OpenMP initial
i
zat
i
on
commit
|
commitdiff
|
tree
2015-01-14
Mark A
b
raham
Remo
v
e temporary symlinks from pre-5
.
0 tool names
commit
|
commitdiff
|
tree
2015-01-09
Mark
A
b
r
a
ham
Remove mdrun -testverl
e
t
commit
|
commitdiff
|
tree
2015-01-08
M
a
r
k
Abraham
Handle ivec* correctly in
D
D error m
e
ssage
commit
|
commitdiff
|
tree
2015-01-08
Mark Abrah
a
m
Fix floating-point ex
c
e
p
tion
commit
|
commitdiff
|
tree
2014-12-16
Mark Abraham
Mov
e
c
ode
to p
r
epare for GPU interface rework
commit
|
commitdiff
|
tree
2014-12-15
Mark Abraham
Merge bran
c
h 'release-5-0'
commit
|
commitdiff
|
tree
2014-12-15
Ma
r
k
Abrah
a
m
R
e
moving iter
a
t
i
on + const
r
a
ints framework
commit
|
commitdiff
|
tree
2014-12-15
Ma
r
k Abraham
Versi
o
n bum
p
s af
t
er new release
commit
|
commitdiff
|
tree
2014-12-15
Mark Abraham
Version 5
.
0
.
4
commit
|
commitdiff
|
tree
2014-12-15
Mark Abraham
Fix co
n
st
r
a
i
nts checks in
g
r
o
mpp
commit
|
commitdiff
|
tree
2014-12-15
Mark Abraha
m
M
erge "M
e
rge
r
elea
s
e-4-6 into
re
l
ease-5-0" into
r
elea
s
e
-
5-0
commit
|
commitdiff
|
tree
2014-12-13
Mark Abraham
R
e
m
o
ve heuristic group-
s
c
heme
neighbour-list update
s
commit
|
commitdiff
|
tree
2014-12-13
Mark Abraham
Fix
lat
e
nt bug
i
n
O
pen
M
P initializati
o
n
commit
|
commitdiff
|
tree
2014-12-12
Mar
k
Abraham
Add
S
tringFormatter and
f
ormatAndJoin to stringutil
commit
|
commitdiff
|
tree
2014-12-11
Mark Abra
h
am
M
e
rge release-4-6
i
n
to release-5-0
commit
|
commitdiff
|
tree
2014-12-09
Mark
Abraham
Version bumps after new release
commit
|
commitdiff
|
tree
2014-12-09
Mark Abrah
a
m
Version 5
.
0
.
3
commit
|
commitdiff
|
tree
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