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Fixed gmx rmsf -q -oq.
2017-01-22
Mark Abraham
Fixe
d
gmx rm
s
f
-
q
-
o
q
.
commit
|
commitdiff
|
tree
2016-09-08
Mark
A
braham
Bumped
p
atch
n
umber to prepare
f
o
r fu
t
ure 5
.
1
.
5 release
commit
|
commitdiff
|
tree
2016-09-07
Mar
k
Abraham
V
e
r
sion 5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
M
ark Abraham
Remove
d
HIS1
f
rom oplsa
a
a
nd charm
m
definitions
commit
|
commitdiff
|
tree
2016-09-07
M
ark Abraham
Fix
L
YN c
h
a
rges in amber03
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Fix
a
mber03 HIP
charges
commit
|
commitdiff
|
tree
2016-09-06
M
ark Abrah
a
m
Work arou
n
d glibc 2
.
23 with CUD
A
commit
|
commitdiff
|
tree
2016-07-21
M
ar
k
Abraham
Bumped patch number to pre
p
are for f
u
ture 5
.
1
.
4
r
elease
commit
|
commitdiff
|
tree
2016-07-13
Mark Abrah
a
m
Version 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-06-23
Mark Ab
r
aham
Prevent use of mdrun
-maxh -multi
commit
|
commitdiff
|
tree
2016-06-17
M
a
rk Abraham
Fi
x
multi
-
s
i
m
+ DD +
s
imple di
s
tance restraints
commit
|
commitdiff
|
tree
2016-06-02
Mark Abraham
Make more CMake variables
a
dva
n
ced
commit
|
commitdiff
|
tree
2016-06-02
Mark Abr
a
ham
Ignore stderr when
detectin
g
SIMD an
d
build info
commit
|
commitdiff
|
tree
2016-05-27
Mark Abr
a
ham
F
i
x r
e
ading of bonded t
a
bles
commit
|
commitdiff
|
tree
2016-05-10
Ma
r
k Abr
a
ham
M
i
nor
update to sphi
n
x dependency
commit
|
commitdiff
|
tree
2016-05-08
Mark Abraham
Fix consta
n
ts, units and conversion factors
commit
|
commitdiff
|
tree
2016-04-19
Mark Abraham
F
ix mdp l
a
bel ge
n
eration
commit
|
commitdiff
|
tree
2016-03-18
Mark Abraham
Warn about
OpenMPI 1
.
8
.
6
commit
|
commitdiff
|
tree
2016-03-18
Ma
r
k
Abraham
Fix
t
y
p
o in Fourier
dihedral
e
quati
o
n
commit
|
commitdiff
|
tree
2016-03-15
Mark
A
b
raham
Me
r
ge b
r
a
n
ch release-
5
-0 into release-5-1
commit
|
commitdiff
|
tree
2016-03-11
Mark
Abra
h
am
Merge branch release-5-0 into r
e
lease-5-1
commit
|
commitdiff
|
tree
2016-02-19
M
a
rk Abraham
M
a
ke both ftp and http li
n
ks for sour
c
e
down
l
o
a
d
commit
|
commitdiff
|
tree
2016-02-18
Mark Abra
h
am
Updated reference manual
text a
b
o
u
t PME t
u
n
i
ng
commit
|
commitdiff
|
tree
2016-02-16
Mark
A
br
a
ham
Merge br
a
nch rel
e
as
e
-5-0 into relea
s
e-5-1
commit
|
commitdiff
|
tree
2016-02-14
Mark Abraham
Re-generate
d
eps
f
or figure 4
.
8
commit
|
commitdiff
|
tree
2016-02-08
Mark
Abraham
Merge branch release-5-
0
into rel
e
ase-5-
1
commit
|
commitdiff
|
tree
2016-02-03
Mark
Abrah
a
m
Bumped patch number to prepare f
o
r future 5
.
1
.
3
rele
a
se
commit
|
commitdiff
|
tree
2016-02-03
Mark
A
bra
h
am
Versi
o
n
5
.
1
.
2
commit
|
commitdiff
|
tree
2016-02-03
Mark
A
braham
F
i
x grompp no
t
warning wh
e
n
.
mdp values hav
e
wrong
.
.
.
commit
|
commitdiff
|
tree
2016-02-03
Mark Abraham
M
e
rge release-5-0 into rele
a
s
e-5-1
commit
|
commitdiff
|
tree
2016-02-03
Mark
Abraham
Fix dEkin
/
dl
h
andlin
g
wi
t
h multiple r
a
nks
commit
|
commitdiff
|
tree
2016-01-28
Mark Abraham
Add OpenCL sour
c
e file types t
o
c
opyrig
h
t
checker
commit
|
commitdiff
|
tree
2016-01-27
Mark Abra
h
am
A
dd suggestions for updating binutils
commit
|
commitdiff
|
tree
2016-01-26
Mark
Abraham
Fix defa
u
lt for
G
M
X
_U
S
E
_
NVML
commit
|
commitdiff
|
tree
2016-01-24
Mark Abraham
F
i
x
dup
l
icate LaT
e
X
equati
o
n l
a
bel
commit
|
commitdiff
|
tree
2016-01-24
M
ark Abraham
Update refe
r
ences to HTML and onlin
e
docu
m
e
ntation
commit
|
commitdiff
|
tree
2016-01-13
Mark
Abraham
Allow
e
d
NVML suppor
t
to b
e
toggl
e
d
commit
|
commitdiff
|
tree
2016-01-12
Mark
A
braham
Merg
e
b
r
a
n
ch releas
e
-
5
-0
i
n
to release-5-1
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraham
A
void
m
o
r
e C++ bindi
n
gs for MP
I
commit
|
commitdiff
|
tree
2016-01-07
Mark Abr
a
ham
Document h
o
w poten
t
ial-switc
h
works
commit
|
commitdiff
|
tree
2016-01-07
Mark
A
b
r
aham
Sto
p
using U
N
DEFIN
E
D as name of a s
y
mb
o
l
commit
|
commitdiff
|
tree
2016-01-07
Mark
Abraham
Backport md-
v
v
fixes
commit
|
commitdiff
|
tree
2015-12-27
M
ark Ab
r
a
ham
Fi
x
s
ome OpenC
L
issues
commit
|
commitdiff
|
tree
2015-12-12
M
a
r
k A
b
raham
Req
u
ire Nose-Hoov
e
r
with MTTK
commit
|
commitdiff
|
tree
2015-12-11
Mar
k
Abraham
Sto
p
global
c
ommunication
d
epending on integrato
r
commit
|
commitdiff
|
tree
2015-12-08
Mark
A
braham
Mer
g
e
branch 'release-5-0' into release-5-1
commit
|
commitdiff
|
tree
2015-12-08
Mark
Abraham
Fix Trot
t
e
r integr
a
t
ion
commit
|
commitdiff
|
tree
2015-11-24
M
a
rk Abraham
Fix erro
r
i
n multi-sim commu
n
icati
o
n
commit
|
commitdiff
|
tree
2015-11-14
Mark A
b
raham
Fix walltime measure
m
ent
w
ith bgclang
commit
|
commitdiff
|
tree
2015-11-11
Mark Abraham
Merge release-5
-
0 i
n
to releas
e
-5-1
commit
|
commitdiff
|
tree
2015-11-10
Mark Abraham
Bump patch version t
o
prepar
e
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 Abra
h
am
Suppress warnings when we have OpenCL 2
.
0
support
commit
|
commitdiff
|
tree
2015-10-19
Mar
k
A
b
raham
F
i
x cycle sub
c
ounters
commit
|
commitdiff
|
tree
2015-10-14
Ma
r
k A
b
raham
Merge release-5-0 into relea
s
e
-
5-1
commit
|
commitdiff
|
tree
2015-10-14
Mark Abr
a
h
a
m
Versi
o
n bumps after release
commit
|
commitdiff
|
tree
2015-10-14
Ma
r
k Abrah
a
m
Version 5
.
0
.
7
commit
|
commitdiff
|
tree
2015-10-13
Mark Abraham
Merge branch release-4-6 int
o
rel
e
ase-
5
-0
commit
|
commitdiff
|
tree
2015-10-07
Mar
k
Abraham
Fixed FF
T
W de
t
ection
status message loc
a
tion
commit
|
commitdiff
|
tree
2015-10-05
Mark Abraham
M
er
g
e release-5-0
into r
e
lease-5-1
commit
|
commitdiff
|
tree
2015-10-03
M
a
rk Abra
h
am
Fix FindFFTW
b
e
h
aviour
commit
|
commitdiff
|
tree
2015-10-03
Ma
r
k Abraham
Fix mdrun -nb
aut
o
-rerun with
GPU
a
n
d
energy groups
commit
|
commitdiff
|
tree
2015-09-26
Mark Ab
r
aham
Fix reaction-f
i
eld warning message
commit
|
commitdiff
|
tree
2015-09-06
Mar
k
Abraham
Add GROMACS 5 paper to paper
l
ists
commit
|
commitdiff
|
tree
2015-08-19
M
a
rk Abraham
Harden FindSphinx
.
cm
a
ke
commit
|
commitdiff
|
tree
2015-08-14
Mark Abraham
Bump patch version
t
o
prepare f
o
r 5
.
1
.
1
commit
|
commitdiff
|
tree
2015-08-14
Mark Abraham
Versio
n
5
.
1
commit
|
commitdiff
|
tree
2015-08-13
Mark Abraham
M
a
ke it easier t
o
f
ind selection help
commit
|
commitdiff
|
tree
2015-08-13
Mark Abraham
Make it easier to find se
l
ection help
commit
|
commitdiff
|
tree
2015-08-13
Mark Ab
r
aham
Re-ena
b
le multi-GPU support in
O
pen
C
L for thre
a
d MPI
commit
|
commitdiff
|
tree
2015-08-13
M
a
r
k Abraham
Documentat
i
on
fixes
commit
|
commitdiff
|
tree
2015-08-13
Mark
Abraham
Avoid FP exc
e
pti
o
n
w
ith em
p
ty
.
mdp f
i
le
commit
|
commitdiff
|
tree
2015-08-12
Mar
k
A
b
raham
Add documen
t
ation for
energyg
r
ps wi
t
h
G
P
U
s
commit
|
commitdiff
|
tree
2015-08-12
Mark
Abraham
Add to author lists
commit
|
commitdiff
|
tree
2015-08-11
Ma
r
k Abraham
Abo
r
t if PME tuning
i
s a
c
tive and counters
reset
commit
|
commitdiff
|
tree
2015-08-10
Mar
k
A
br
a
ha
m
Require tu
n
e_pme to
t
a
ke -mdrun parameter
commit
|
commitdiff
|
tree
2015-08-08
Mark
A
braham
Merge branch release-5-
0
i
n
to release-5-
1
commit
|
commitdiff
|
tree
2015-08-08
Mark Ab
r
aham
Fix docs of fty
p
es of dihedrals
commit
|
commitdiff
|
tree
2015-08-06
Mark Abraham
Fix
F
i
n
dNV
M
L
.
cmak
e
commit
|
commitdiff
|
tree
2015-08-06
Mark Abraham
Fix t
h
rea
d
-affinity checking
commit
|
commitdiff
|
tree
2015-08-05
Mar
k
Abraham
F
ix em
d
ash in ne
w
reference
commit
|
commitdiff
|
tree
2015-08-04
Mark
A
br
a
h
a
m
M
e
rge r
e
l
e
ase-5-0 in
t
o
release-5-1
commit
|
commitdiff
|
tree
2015-08-03
Mark Abrah
a
m
Fix use of
w
ron
g
ly-named
G
C
C
minor-v
e
rsion var
i
able
commit
|
commitdiff
|
tree
2015-08-03
Mark Abraham
Fix poss
i
b
l
e linking
o
f l
i
bx
m
l2 to zlib
commit
|
commitdiff
|
tree
2015-07-26
M
ark
Abraham
Merge br
a
nch release-5
-
0 into
r
elease-5-
1
commit
|
commitdiff
|
tree
2015-07-26
Mark Abraham
Stop mdrun printing pot
e
ntially undefine
d
value
commit
|
commitdiff
|
tree
2015-07-26
Mark Abraham
Version bumps aft
e
r ne
w
rel
e
ase
commit
|
commitdiff
|
tree
2015-07-24
Mark A
b
raha
m
V
e
rsion 5
.
0
.
6
commit
|
commitdiff
|
tree
2015-07-19
Ma
r
k Abraham
Update a
d
vice a
b
out g
r
o
mpp -t
commit
|
commitdiff
|
tree
2015-07-08
Mar
k
Ab
r
aham
Give bTypePertur
b
ed a v
a
lid initi
a
l
v
alu
e
commit
|
commitdiff
|
tree
2015-07-08
Mark Abraham
F
ix grompp
.
edr
IO estimate
for free-energy cal
c
s
commit
|
commitdiff
|
tree
2015-07-06
Mark Abraham
First
5
.
1
release candida
t
e
commit
|
commitdiff
|
tree
2015-07-03
Mark Abraham
Fix
Thread
M
PI GPU assumptio
n
s
commit
|
commitdiff
|
tree
2015-06-30
Mark Abr
a
h
am
D
ocument h
o
w to a
d
d and use NVML
s
u
pport
commit
|
commitdiff
|
tree
2015-06-30
Mark Abraham
Avoid GPU dat
a
race also with O
p
e
n
C
L
commit
|
commitdiff
|
tree
2015-06-30
Mark Abraham
Add suppor
t
for flushing WDDM queue
commit
|
commitdiff
|
tree
2015-06-29
Ma
r
k
Abraha
m
Merge "Me
r
ge
branch re
l
ease-5-0"
commit
|
commitdiff
|
tree
2015-06-29
Mark
A
braham
Merg
e
branch release-5-0
commit
|
commitdiff
|
tree
2015-06-29
Mark Ab
r
a
ham
Documented b
u
ild types in developer guide
commit
|
commitdiff
|
tree
2015-06-29
Mark Abr
a
ham
Me
r
ge release-4-6 into release-5-0
commit
|
commitdiff
|
tree
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