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Fix value of Ewald shift
2017-08-15
M
ark Abra
h
am
F
i
x value of Ew
a
ld shift
commit
|
commitdiff
|
tree
2017-02-14
M
a
rk Abra
h
am
Fix handling of previous virials
commit
|
commitdiff
|
tree
2017-02-02
Mar
k
Abr
a
ham
Clar
i
fy
use o
f
t
au-p and
pcoupltype
commit
|
commitdiff
|
tree
2017-01-22
Mark A
b
raham
Fixed gm
x
rmsf -q -
o
q
.
commit
|
commitdiff
|
tree
2016-09-08
M
a
rk Ab
r
aham
Bump
e
d patch n
u
mber t
o
pr
e
pare f
o
r future 5
.
1
.
5 release
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Version
5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark A
b
raham
Remov
e
d HIS1 from op
l
saa and charm
m
defini
t
ions
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Fix LYN charges in amber03
commit
|
commitdiff
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tree
2016-09-07
Mark Abraha
m
F
i
x amber03 H
I
P
c
harges
commit
|
commitdiff
|
tree
2016-09-06
Mark
Abraham
W
ork around g
l
i
b
c 2
.
23
w
ith CUDA
commit
|
commitdiff
|
tree
2016-07-21
Mark Abraha
m
Bumped p
a
tch number to prepare for futur
e
5
.
1
.
4 relea
s
e
commit
|
commitdiff
|
tree
2016-07-13
Ma
r
k Abraham
Ve
r
sion 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-06-23
Mark Abraham
Prevent
u
se of mdrun -maxh -multi
commit
|
commitdiff
|
tree
2016-06-17
Mark Abraham
F
i
x multi-sim + DD + simple di
s
tance
r
estraints
commit
|
commitdiff
|
tree
2016-06-02
Mark Abraham
Ma
k
e mor
e
CMake
vari
a
bles advanced
commit
|
commitdiff
|
tree
2016-06-02
M
a
rk
A
b
raham
Ignore stderr when detecting
S
IMD and
b
u
ild info
commit
|
commitdiff
|
tree
2016-05-27
M
a
rk Abrah
a
m
F
i
x readi
n
g of bonded ta
b
les
commit
|
commitdiff
|
tree
2016-05-10
Mark Abraham
Minor u
p
date to sphinx depen
d
ency
commit
|
commitdiff
|
tree
2016-05-08
Mark
Abraham
Fix constants
,
units and conversi
o
n factors
commit
|
commitdiff
|
tree
2016-04-19
Mark
Abra
h
am
Fix mdp label generation
commit
|
commitdiff
|
tree
2016-03-18
Mark Abraham
Warn about OpenM
P
I 1
.
8
.
6
commit
|
commitdiff
|
tree
2016-03-18
Mark Ab
r
a
ham
F
i
x
ty
p
o in F
o
urier dihedr
a
l equation
commit
|
commitdiff
|
tree
2016-03-15
Mark Abra
h
am
Merge
bran
c
h release-5-0 i
n
t
o release-5
-
1
commit
|
commitdiff
|
tree
2016-03-11
Mark Abraham
Me
r
ge branch release-5-0 into relea
s
e-5
-
1
commit
|
commitdiff
|
tree
2016-02-19
Mark Abraham
Mak
e
bo
t
h ftp and http
l
i
nks for
source
download
commit
|
commitdiff
|
tree
2016-02-18
Mark Abraham
Updated refer
e
nce manua
l
text about PME tuning
commit
|
commitdiff
|
tree
2016-02-16
Mark Abraham
M
erge branch re
l
ease-5
-
0 into release-5-
1
commit
|
commitdiff
|
tree
2016-02-14
Mar
k
Abr
a
ham
R
e
-gen
e
r
a
ted eps for figure 4
.
8
commit
|
commitdiff
|
tree
2016-02-08
Mark Abraham
Merge
br
a
n
c
h re
l
ea
s
e-5
-
0 into re
l
ease-5-1
commit
|
commitdiff
|
tree
2016-02-03
Mark A
b
rah
a
m
B
umped patch number to prepare fo
r
futu
r
e
5
.
1
.
3 release
commit
|
commitdiff
|
tree
2016-02-03
Mark Abr
a
ham
Version 5
.
1
.
2
commit
|
commitdiff
|
tree
2016-02-03
Mark Abraham
Fix grompp
no
t
warning
when
.
m
dp values have wrong
.
.
.
commit
|
commitdiff
|
tree
2016-02-03
Mark Abraham
Merge
release-
5
-0 into release-
5
-1
commit
|
commitdiff
|
tree
2016-02-03
M
a
rk Ab
r
ah
a
m
F
i
x
dE
k
in/d
l
ha
n
dl
i
ng w
i
t
h
multiple ranks
commit
|
commitdiff
|
tree
2016-01-28
Mar
k
Abraham
A
d
d
OpenCL source file typ
e
s to copy
r
ig
h
t
c
hec
k
er
commit
|
commitdiff
|
tree
2016-01-27
Mar
k
Abraham
Add sug
g
e
s
t
ions
for u
p
dating binu
t
ils
commit
|
commitdiff
|
tree
2016-01-26
Mark Abraham
F
i
x de
f
au
l
t for GMX_USE_NVML
commit
|
commitdiff
|
tree
2016-01-24
M
a
rk A
b
r
a
ha
m
Fix duplicate
L
aT
e
X equa
t
ion label
commit
|
commitdiff
|
tree
2016-01-24
Mark Abraham
Update ref
e
rences
t
o HTML and
o
nline d
o
cumentati
o
n
commit
|
commitdiff
|
tree
2016-01-13
Mark Abra
h
am
Allowed NVML support to
be toggled
commit
|
commitdiff
|
tree
2016-01-12
Mark A
b
raham
Merge bra
n
ch release-5-0 into rel
e
ase-
5
-
1
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraham
A
v
oid mo
r
e C++ bindings
for
MPI
commit
|
commitdiff
|
tree
2016-01-07
M
a
rk Ab
r
aham
Document how
potent
i
al-switch works
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraham
St
o
p using UN
D
EFINED as nam
e
of a sy
m
bol
commit
|
commitdiff
|
tree
2016-01-07
Ma
r
k Abraham
Ba
c
kpor
t
md-vv
fix
e
s
commit
|
commitdiff
|
tree
2015-12-27
M
ark Abr
a
h
am
Fix some OpenCL i
s
sues
commit
|
commitdiff
|
tree
2015-12-12
Mark Abrah
a
m
Require N
o
se-
H
oover
w
ith MTTK
commit
|
commitdiff
|
tree
2015-12-11
M
a
rk Abrah
a
m
Stop global
c
ommunica
t
io
n
de
p
e
ndi
n
g
o
n integrator
commit
|
commitdiff
|
tree
2015-12-08
M
a
rk Abra
h
am
Merge branch 'release-5-0' into release-
5
-1
commit
|
commitdiff
|
tree
2015-12-08
Mark Abra
h
a
m
F
i
x
Tr
o
tter integra
t
i
o
n
commit
|
commitdiff
|
tree
2015-11-24
Mark Abr
a
h
am
Fix err
o
r
in multi-sim communica
t
ion
commit
|
commitdiff
|
tree
2015-11-14
Mark
A
braham
Fix walltime measuremen
t
with bgclang
commit
|
commitdiff
|
tree
2015-11-11
Mark Abraham
Mer
g
e releas
e
-5-0 into release-5-1
commit
|
commitdiff
|
tree
2015-11-10
Mar
k
Abraham
Bump p
a
tch vers
i
on
to
prepare for 5
.
1
.
2
commit
|
commitdiff
|
tree
2015-11-04
Mark Abraham
Version 5
.
1
.
1
commit
|
commitdiff
|
tree
2015-10-28
M
a
rk Abr
a
ham
Suppress war
n
ing
s
when we have Open
C
L
2
.
0
sup
p
ort
commit
|
commitdiff
|
tree
2015-10-19
Mark
A
braha
m
Fix cycle subcounters
commit
|
commitdiff
|
tree
2015-10-14
Mark
A
b
r
a
ham
Merge
r
e
lease-
5
-0 into
release-5-1
commit
|
commitdiff
|
tree
2015-10-14
Mark Abrah
a
m
Version bumps after
re
l
ease
commit
|
commitdiff
|
tree
2015-10-14
M
a
r
k Abraham
Version
5
.
0
.
7
commit
|
commitdiff
|
tree
2015-10-13
Mark A
b
raham
Merge branch
r
elease-4-6 i
n
to release-
5
-0
commit
|
commitdiff
|
tree
2015-10-07
M
ark Abraham
Fixe
d
FFTW de
t
ec
t
ion status message location
commit
|
commitdiff
|
tree
2015-10-05
Mark Abraham
Merg
e
re
l
ease-5-
0
into re
l
ease-5-1
commit
|
commitdiff
|
tree
2015-10-03
Mark Abraham
Fix Fi
n
d
F
FTW behaviour
commit
|
commitdiff
|
tree
2015-10-03
Mark Abraham
F
i
x
mdr
u
n -nb auto
-
rerun
w
it
h
GP
U
and ener
g
y
groups
commit
|
commitdiff
|
tree
2015-09-26
M
a
rk Abraha
m
Fix reaction
-
field war
n
ing m
e
ssage
commit
|
commitdiff
|
tree
2015-09-06
Mark Abraham
Add GROMACS 5
p
aper to
pa
p
er
lists
commit
|
commitdiff
|
tree
2015-08-19
Mark Abra
h
am
Ha
r
d
en
F
indSp
h
i
n
x
.
cmake
commit
|
commitdiff
|
tree
2015-08-14
Mark Abraham
Bump pa
t
ch version to prepare for 5
.
1
.
1
commit
|
commitdiff
|
tree
2015-08-14
M
a
rk Abraham
Ver
s
i
o
n
5
.
1
commit
|
commitdiff
|
tree
2015-08-13
Mark
A
braham
Ma
k
e it eas
i
er
to
find
selecti
o
n help
commit
|
commitdiff
|
tree
2015-08-13
Mark Abraham
Make it
e
asier to
f
i
nd selecti
o
n
he
l
p
commit
|
commitdiff
|
tree
2015-08-13
M
a
rk Abraham
R
e-enable multi-GPU support in OpenCL for thread MPI
commit
|
commitdiff
|
tree
2015-08-13
Mark Abraham
Documentation fix
e
s
commit
|
commitdiff
|
tree
2015-08-13
Mark Abraha
m
Avoid
F
P
e
xception with empty
.
mdp
f
i
le
commit
|
commitdiff
|
tree
2015-08-12
Mark
A
braham
Add d
o
c
u
mentation f
o
r energygrps
with GPUs
commit
|
commitdiff
|
tree
2015-08-12
Mark Abraham
Add to aut
h
or
lis
t
s
commit
|
commitdiff
|
tree
2015-08-11
Mark Abraha
m
Abo
r
t if
PME tuning i
s
active
and co
u
nt
e
rs reset
commit
|
commitdiff
|
tree
2015-08-10
Mark Abraham
Require tune_pme to tak
e
-mdrun parameter
commit
|
commitdiff
|
tree
2015-08-08
M
a
rk Abraham
Me
r
ge branc
h
rele
a
se-5-0 into release-5-1
commit
|
commitdiff
|
tree
2015-08-08
Mark
A
bra
h
am
F
ix docs of ftypes
of dihedrals
commit
|
commitdiff
|
tree
2015-08-06
Mark Abraham
F
i
x FindNVML
.
cmake
commit
|
commitdiff
|
tree
2015-08-06
Mark Abraha
m
F
ix thread-affin
i
ty che
c
kin
g
commit
|
commitdiff
|
tree
2015-08-05
Mark
Abr
a
ham
Fix em dash in ne
w
ref
e
renc
e
commit
|
commitdiff
|
tree
2015-08-04
Mark Ab
r
a
ham
Merge r
e
lea
s
e-5
-
0 i
n
to rel
e
a
se-5-1
commit
|
commitdiff
|
tree
2015-08-03
Mark Abraham
F
i
x use of w
r
ongly-named GC
C
min
o
r
-version variab
l
e
commit
|
commitdiff
|
tree
2015-08-03
Mark Abra
h
am
Fix p
o
ssible linking of libxml2 t
o
z
l
i
b
commit
|
commitdiff
|
tree
2015-07-26
Mark
Abraham
Merge
branch release-5-0 in
t
o re
l
ease-5
-
1
commit
|
commitdiff
|
tree
2015-07-26
Mar
k
A
braham
S
t
op
mdrun p
r
inting potentially unde
f
ined
value
commit
|
commitdiff
|
tree
2015-07-26
M
ar
k
Abra
h
a
m
Version bu
m
ps af
t
e
r
new rel
e
ase
commit
|
commitdiff
|
tree
2015-07-24
Mark Abraham
Ve
r
s
i
on 5
.
0
.
6
commit
|
commitdiff
|
tree
2015-07-19
Mark Abraha
m
Up
d
a
te advice about
g
rompp -t
commit
|
commitdiff
|
tree
2015-07-08
M
ark
A
braham
G
ive bTypePer
t
u
rbed a valid initial value
commit
|
commitdiff
|
tree
2015-07-08
Mark A
b
ra
h
am
Fix grompp
.
ed
r
IO estimate
for free-energy calcs
commit
|
commitdiff
|
tree
2015-07-06
Mark
A
braham
F
i
rst 5
.
1 re
l
ease candi
d
ate
commit
|
commitdiff
|
tree
2015-07-03
Ma
r
k Abraham
Fix
T
h
rea
d
M
P
I GPU a
s
s
u
mptions
commit
|
commitdiff
|
tree
2015-06-30
Mark Abraham
Doc
u
ment h
o
w to
add
and use
N
VML support
commit
|
commitdiff
|
tree
2015-06-30
Mark
A
braham
A
v
oid GPU data r
a
ce also w
i
th
Open
C
L
commit
|
commitdiff
|
tree
2015-06-30
Mar
k
Abr
a
h
a
m
Add su
p
port for f
l
ushing
W
DDM queue
commit
|
commitdiff
|
tree
2015-06-29
Mar
k
Abraham
Merg
e
"Merge b
r
a
n
ch re
l
ea
s
e-5-0"
commit
|
commitdiff
|
tree
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