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Fix value of Ewald shift
2017-08-15
Mark Abraha
m
Fix
value of Ewa
l
d
shift
commit
|
commitdiff
|
tree
2017-02-14
M
a
rk
Ab
r
aham
Fix
handling
o
f previous viria
l
s
commit
|
commitdiff
|
tree
2017-02-02
Mark Abraham
C
l
arify use of tau-p
a
nd pcoupltype
commit
|
commitdiff
|
tree
2017-01-22
Mark Abraham
Fixed gmx
r
msf -q -oq
.
commit
|
commitdiff
|
tree
2016-09-08
Mark Abraham
Bumped patch number to prepare for
f
uture 5
.
1
.
5
release
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Versi
o
n 5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark
Abraham
Removed HIS1 from
o
p
l
s
a
a and char
m
m
d
efinitions
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Fix LYN charges in
amb
e
r
0
3
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Fix
amb
e
r03
H
I
P
c
harges
commit
|
commitdiff
|
tree
2016-09-06
Mark Abraham
Work around
gl
i
bc 2
.
23 with CUDA
commit
|
commitdiff
|
tree
2016-07-21
Mark Abr
a
ham
Bumped patc
h
number to
p
repare for
f
uture 5
.
1
.
4 release
commit
|
commitdiff
|
tree
2016-07-13
Mark Abra
h
am
Version 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-06-23
Mark Abraham
Prevent use
of mdrun
-m
a
x
h -mult
i
commit
|
commitdiff
|
tree
2016-06-17
Mark Ab
r
aha
m
Fix multi-sim + DD + simple distance
restraints
commit
|
commitdiff
|
tree
2016-06-02
Mark
A
brah
a
m
M
a
ke more CMak
e
variables
advanced
commit
|
commitdiff
|
tree
2016-06-02
Mark Abraham
I
gnor
e
stderr w
h
en dete
c
ting SIMD and build
i
nfo
commit
|
commitdiff
|
tree
2016-05-27
Mark A
b
rah
a
m
F
i
x
reading of bonded tables
commit
|
commitdiff
|
tree
2016-05-10
Mark A
b
ra
h
am
Minor updat
e
to sph
i
nx depend
e
ncy
commit
|
commitdiff
|
tree
2016-05-08
Mark Abraham
Fix constants,
units an
d
co
n
ver
s
ion factor
s
commit
|
commitdiff
|
tree
2016-04-19
M
a
rk Abraham
Fix mdp l
a
b
e
l
generation
commit
|
commitdiff
|
tree
2016-03-18
Mark
A
bra
h
am
Warn
about Ope
n
MPI 1
.
8
.
6
commit
|
commitdiff
|
tree
2016-03-18
Mark Abraham
Fix typo
i
n
F
o
u
r
i
e
r dihedr
a
l
equation
commit
|
commitdiff
|
tree
2016-03-15
M
ark
A
b
ra
h
am
Merge branch
r
elease-5-0 int
o
release-5-1
commit
|
commitdiff
|
tree
2016-03-11
Ma
r
k
Abra
h
a
m
Merge
branch release
-
5-0 into rele
a
se-5-
1
commit
|
commitdiff
|
tree
2016-02-19
Mark Abraham
Mak
e
both
ftp an
d
http links for s
o
urce
d
ownload
commit
|
commitdiff
|
tree
2016-02-18
M
a
r
k
A
braha
m
Updat
e
d r
e
ference manual text abo
u
t PME tuning
commit
|
commitdiff
|
tree
2016-02-16
Ma
r
k Abraham
Merge br
a
nch release
-
5-0 into release-5-1
commit
|
commitdiff
|
tree
2016-02-14
Ma
r
k Abraham
Re-g
e
nera
t
ed eps
f
o
r
figur
e
4
.
8
commit
|
commitdiff
|
tree
2016-02-08
Mark
Abraham
Merge branch relea
s
e-5-0 i
n
t
o
r
elease-5-1
commit
|
commitdiff
|
tree
2016-02-03
Mark Abrah
a
m
Bumped patch numb
e
r
t
o
prepare for future 5
.
1
.
3 r
e
lease
commit
|
commitdiff
|
tree
2016-02-03
Mark A
b
raham
Version
5
.
1
.
2
commit
|
commitdiff
|
tree
2016-02-03
Mark Abraha
m
Fix
grompp not war
n
ing when
.
mdp
val
u
e
s h
a
ve wro
n
g
.
.
.
commit
|
commitdiff
|
tree
2016-02-03
Mark
Abraham
Merge releas
e
-5-0 into releas
e
-
5
-
1
commit
|
commitdiff
|
tree
2016-02-03
Mar
k
Abraha
m
Fix dEk
i
n/
d
l
handling with multiple ranks
commit
|
commitdiff
|
tree
2016-01-28
M
a
rk Abr
a
ham
Add
O
penCL
s
o
u
r
c
e fi
l
e types to co
p
yr
i
ght checker
commit
|
commitdiff
|
tree
2016-01-27
Mark
Abraham
A
d
d s
u
gge
s
tions for u
p
d
ating binutils
commit
|
commitdiff
|
tree
2016-01-26
M
a
rk Ab
r
aham
Fix default for GMX_USE_
N
V
ML
commit
|
commitdiff
|
tree
2016-01-24
Mar
k
Abraham
Fix duplicate
L
a
TeX equation l
a
bel
commit
|
commitdiff
|
tree
2016-01-24
Mark Abraham
Update references
to HTML and
o
nline
d
ocumentat
i
on
commit
|
commitdiff
|
tree
2016-01-13
Mar
k
Ab
r
aham
Allowed NVML support to be toggl
e
d
commit
|
commitdiff
|
tree
2016-01-12
Mark A
b
raham
Merge branch r
e
leas
e
-5-
0
into
r
elease
-
5-1
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraham
A
voi
d
more C++
b
indings fo
r
MPI
commit
|
commitdiff
|
tree
2016-01-07
Mark Ab
r
aham
Do
c
u
m
ent how
p
ote
n
tial-swi
t
ch works
commit
|
commitdiff
|
tree
2016-01-07
M
a
rk Ab
r
aham
S
t
o
p
usi
n
g UNDE
F
INED
a
s
name
o
f
a
s
y
mbol
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraham
Backport md
-
vv fixes
commit
|
commitdiff
|
tree
2015-12-27
Mark Abraham
F
i
x some OpenCL issues
commit
|
commitdiff
|
tree
2015-12-12
Mar
k
Abra
h
a
m
Require Nose-Hoover with MTTK
commit
|
commitdiff
|
tree
2015-12-11
M
ark A
b
raha
m
Stop g
l
obal communication dependi
n
g
on integra
t
or
commit
|
commitdiff
|
tree
2015-12-08
Mark Abraham
Merge bra
n
ch 'r
e
lease-5-0' into rel
e
a
se
-
5-1
commit
|
commitdiff
|
tree
2015-12-08
Mark A
b
raham
F
ix T
r
otter
integration
commit
|
commitdiff
|
tree
2015-11-24
Ma
r
k
Abra
h
am
F
ix error in multi-sim comm
u
nicatio
n
commit
|
commitdiff
|
tree
2015-11-14
Mark Abraham
Fix w
a
lltime measurement with bgclan
g
commit
|
commitdiff
|
tree
2015-11-11
M
ark Abraham
Merge
r
elease-5
-
0 in
t
o release
-
5-1
commit
|
commitdiff
|
tree
2015-11-10
Ma
r
k A
b
raham
Bump
p
atch v
e
rsion to pr
e
pare f
o
r
5
.
1
.
2
commit
|
commitdiff
|
tree
2015-11-04
Mark Abraham
Vers
i
o
n 5
.
1
.
1
commit
|
commitdiff
|
tree
2015-10-28
Mark Abraha
m
S
u
p
p
ress
warnin
g
s
when we have Open
C
L 2
.
0
s
uppo
r
t
commit
|
commitdiff
|
tree
2015-10-19
Mark A
b
raham
Fix cycle
subcounters
commit
|
commitdiff
|
tree
2015-10-14
M
ar
k
Abr
a
ham
Merge
r
elea
s
e-5-0 into release-5-1
commit
|
commitdiff
|
tree
2015-10-14
Mark
Abra
h
am
V
ersion bumps after relea
s
e
commit
|
commitdiff
|
tree
2015-10-14
Mark Abraham
V
er
s
ion
5
.
0
.
7
commit
|
commitdiff
|
tree
2015-10-13
M
a
rk
A
braham
Merge b
r
anch rele
a
se-4-6
into rele
a
s
e
-5-0
commit
|
commitdiff
|
tree
2015-10-07
Mark Abraham
Fixed FFTW d
e
tection s
t
a
t
us m
e
ssage location
commit
|
commitdiff
|
tree
2015-10-05
Ma
r
k Abraham
Merge releas
e
-
5-0 i
n
to release-5-
1
commit
|
commitdiff
|
tree
2015-10-03
Mark Abraham
Fix FindFFTW behaviour
commit
|
commitdiff
|
tree
2015-10-03
Mark Abraham
Fix
m
drun -n
b
auto -rerun wit
h
GPU
a
nd energy groups
commit
|
commitdiff
|
tree
2015-09-26
Mark Abraham
Fi
x
reaction-field
warning
m
essage
commit
|
commitdiff
|
tree
2015-09-06
Mark A
b
raham
Add GROMACS 5 paper t
o
paper lists
commit
|
commitdiff
|
tree
2015-08-19
M
ark A
b
r
aham
Harden FindSph
i
nx
.
cmake
commit
|
commitdiff
|
tree
2015-08-14
Mark A
b
r
a
h
a
m
Bump patch version to prepare
f
or 5
.
1
.
1
commit
|
commitdiff
|
tree
2015-08-14
Mark Abraham
Versi
o
n 5
.
1
commit
|
commitdiff
|
tree
2015-08-13
Mark
A
braham
M
ake it easier
to find selection help
commit
|
commitdiff
|
tree
2015-08-13
Mark
A
br
a
ham
Make it
e
asier
t
o
f
ind selecti
o
n
help
commit
|
commitdiff
|
tree
2015-08-13
M
a
r
k Abraham
Re-enable multi-GPU support in Ope
n
CL for thread MPI
commit
|
commitdiff
|
tree
2015-08-13
Mark Abraham
Documentation fi
x
es
commit
|
commitdiff
|
tree
2015-08-13
M
ar
k
Abrah
a
m
Avoi
d
FP except
i
on wi
t
h em
p
t
y
.
m
d
p file
commit
|
commitdiff
|
tree
2015-08-12
Mark Abra
h
am
Add doc
u
m
entat
i
on for en
e
rgygrps
with GPUs
commit
|
commitdiff
|
tree
2015-08-12
M
a
rk Abrah
a
m
A
d
d to
au
t
hor lists
commit
|
commitdiff
|
tree
2015-08-11
Mark Abrah
a
m
Abo
r
t if PME tuning is active and counters r
e
set
commit
|
commitdiff
|
tree
2015-08-10
Mar
k
A
braha
m
Require
tune_pme
t
o take -mdr
u
n
par
a
meter
commit
|
commitdiff
|
tree
2015-08-08
Mark Ab
r
aham
Me
r
ge br
a
n
c
h release-5-0 in
t
o relea
s
e-5-1
commit
|
commitdiff
|
tree
2015-08-08
Mark
A
braham
Fix docs of fty
p
es of
dihedrals
commit
|
commitdiff
|
tree
2015-08-06
M
a
rk Abraham
Fix FindNVML
.
cm
a
ke
commit
|
commitdiff
|
tree
2015-08-06
Mar
k
Abr
a
ham
Fix
thread-affinity checking
commit
|
commitdiff
|
tree
2015-08-05
M
a
rk Abraha
m
Fix
em
d
as
h
in new reference
commit
|
commitdiff
|
tree
2015-08-04
Mark Abraham
Merge release
-
5-0 into release-5-1
commit
|
commitdiff
|
tree
2015-08-03
Mark
A
b
raham
Fix use of wrongly-named GCC minor
-
versi
o
n variable
commit
|
commitdiff
|
tree
2015-08-03
Mark Abraham
Fix
po
s
sible
l
inking o
f
libxml2 to zlib
commit
|
commitdiff
|
tree
2015-07-26
Mark
A
b
r
aham
Merge
branch release-5-0 into release-
5
-1
commit
|
commitdiff
|
tree
2015-07-26
Mark Abraham
S
top mdrun prin
t
ing
p
otentia
l
ly undefined
v
alue
commit
|
commitdiff
|
tree
2015-07-26
Mark Abr
a
h
a
m
V
e
rsion bumps after new release
commit
|
commitdiff
|
tree
2015-07-24
Mark
A
braha
m
Version 5
.
0
.
6
commit
|
commitdiff
|
tree
2015-07-19
Mark Abraham
Update advic
e
a
b
o
u
t grompp -t
commit
|
commitdiff
|
tree
2015-07-08
Mark Abraham
Give bTyp
e
Pertur
b
ed a va
l
id i
n
itial value
commit
|
commitdiff
|
tree
2015-07-08
Mark Abraham
F
ix grompp
.
edr IO
e
s
t
i
m
ate for fr
e
e-energy calcs
commit
|
commitdiff
|
tree
2015-07-06
M
a
rk Abraham
Fir
s
t
5
.
1 rel
e
a
s
e candidate
commit
|
commitdiff
|
tree
2015-07-03
Mar
k
A
braham
Fix
T
hreadMPI GPU assumptions
commit
|
commitdiff
|
tree
2015-06-30
Mark Abraham
Document
h
ow to a
d
d a
n
d
u
s
e
NV
M
L
s
upport
commit
|
commitdiff
|
tree
2015-06-30
Ma
r
k
Abr
a
ham
Avo
i
d
G
PU
d
a
ta
r
ace a
l
so with
O
p
enCL
commit
|
commitdiff
|
tree
2015-06-30
Mark
A
b
r
a
ham
Add support fo
r
flushi
n
g WDDM queue
commit
|
commitdiff
|
tree
2015-06-29
M
a
r
k
A
b
raham
Merge
"
M
erge branch re
l
eas
e
-5-0"
commit
|
commitdiff
|
tree
next