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Removed support for multiple entries in mdp files
2016-12-15
Ma
r
k Ab
r
aham
R
e
move
d
support for
multi
p
le
entries in
mdp files
commit
|
commitdiff
|
tree
2016-11-23
Mark Ab
r
a
h
am
Stop includin
g
tng_io_
f
w
d
.
h
commit
|
commitdiff
|
tree
2016-10-21
R
oland Schul
z
Suppress cppcheck
warning
commit
|
commitdiff
|
tree
2016-10-17
Teemu Mu
r
tola
S
upport option assignment
f
r
o
m dif
f
erent precision
commit
|
commitdiff
|
tree
2016-10-17
Teemu Murtola
Add supp
o
rt for reading values
f
rom refdata
commit
|
commitdiff
|
tree
2016-08-24
Ro
l
and Schulz
R
emove unnece
s
sary ICC
w
a
rning
suppre
s
sion
commit
|
commitdiff
|
tree
2016-07-23
R
o
land Sch
u
lz
M
e
r
ge release-2
0
1
6
into master
commit
|
commitdiff
|
tree
2016-07-18
Roland Schulz
Fix non-parallel bui
l
d
commit
|
commitdiff
|
tree
2016-05-27
Erik Lindahl
De
t
ect th
e
u
s
a
ge of hwtop XML
c
aching
commit
|
commitdiff
|
tree
2016-04-28
R
oland Schulz
Mer
g
e "Me
r
ge b
r
anch rel
e
ase
-
5-1"
commit
|
commitdiff
|
tree
2016-04-18
Teemu Mur
t
ola
Make th
r
ead a
f
finity failures always end up in log
commit
|
commitdiff
|
tree
2016-04-18
Mark Abra
h
am
R
educe comp
i
l
a
tion coupling
of SIMD modul
e
commit
|
commitdiff
|
tree
2016-04-15
Roland Schulz
Fix
A
VX512
s
uggestion
commit
|
commitdiff
|
tree
2016-04-04
Erik Li
n
dah
l
Fix hwloc
n
ar
r
o
wing warning on
3
2
-bit
a
rch
i
t
e
c
tures
commit
|
commitdiff
|
tree
2016-03-26
Berk H
e
ss
Add real/SIMD temp
l
ate for LJ-14 pairs
commit
|
commitdiff
|
tree
2016-03-10
Roland Sch
u
lz
Improve AVX512
commit
|
commitdiff
|
tree
2016-03-03
Berk Hess
Use S
I
MD tra
n
sp
o
se scat
t
er
in bondeds
commit
|
commitdiff
|
tree
2016-01-10
T
e
em
u
Murtola
More config
.
h
macros to 0/1
commit
|
commitdiff
|
tree
2015-09-23
Rola
n
d Schulz
Bump requir
e
d CUDA version from 4
.
0+ to
5
.
0+
commit
|
commitdiff
|
tree
2015-08-07
Roland Schul
z
Fix
m
issing
i
n
c
l
ude
commit
|
commitdiff
|
tree
2015-07-31
D
avid
v
an der Spoel
Chang
e
initial param
e
ters fo
r
testing
e
x
p
fit
.
commit
|
commitdiff
|
tree
2015-07-18
Teemu Mur
t
o
l
a
Move O
p
tions::
s
etDesc
r
iption() e
l
sewhere
commit
|
commitdiff
|
tree
2015-07-11
Roland Schulz
Updat
e
kernel temp
l
ates to match kern
e
ls
commit
|
commitdiff
|
tree
2015-07-09
R
o
land Schu
l
z
N
e
w
quote
s
commit
|
commitdiff
|
tree
2015-07-08
Roland S
c
hulz
Merge release-5-1 into mast
e
r
commit
|
commitdiff
|
tree
2015-07-08
Rol
a
nd Schulz
Mer
g
e relea
s
e-5-0 in
t
o
r
e
lease-5
-
1
commit
|
commitdiff
|
tree
2015-07-08
Ro
l
and Schulz
Mer
g
e release-4-6 i
n
to release-5-0
commit
|
commitdiff
|
tree
2015-06-19
Roland
Schulz
F
ix missin
g
include
commit
|
commitdiff
|
tree
2015-06-16
Roland Schulz
Fi
x
consts in b
o
nded and clincs
commit
|
commitdiff
|
tree
2015-06-14
Berk
He
s
s
Refactor
e
d mdrun res
o
urce division
commit
|
commitdiff
|
tree
2015-06-12
Teemu M
u
rt
o
la
Extend source la
y
out descri
p
tion in
de
v
guide
commit
|
commitdiff
|
tree
2015-06-05
Rola
n
d Sc
h
ulz
Merge release-5-0 into master
commit
|
commitdiff
|
tree
2015-05-30
R
o
land Schulz
Work-around
f
or ICC
1
5 o
n
P
h
i
commit
|
commitdiff
|
tree
2015-05-26
Rol
a
n
d
Sch
u
lz
Don't set
CFLAGS fo
r
P
h
i in toolchain
commit
|
commitdiff
|
tree
2015-03-17
Roland Schulz
Fix linking with static lib
x
ml
2
commit
|
commitdiff
|
tree
2015-02-13
Teemu Murtola
Gener
a
t
e
ma
n
p
ages through Sphinx
commit
|
commitdiff
|
tree
2015-02-13
Teemu Murt
o
l
a
Replac
e
too
l
H
T
ML
h
elp
w
ith S
p
hinx
-
gen
e
rated
d
oc
s
commit
|
commitdiff
|
tree
2015-02-12
R
o
land
Schu
l
z
Merge release-5-0 into m
a
s
t
er
commit
|
commitdiff
|
tree
2015-02-12
R
o
l
a
nd Schul
z
Merge
r
e
l
ease-4-6 in
t
o
release-5-0
commit
|
commitdiff
|
tree
2015-01-27
Roland Schulz
Work
a
round fo
r
Memo
r
ySani
t
i
z
er
commit
|
commitdiff
|
tree
2015-01-27
Ro
l
and Schulz
Fix unitlized memory read in che
c
kpoint
commit
|
commitdiff
|
tree
2014-12-18
Roland Schulz
F
i
x CMP0054 cmake 3
.
1
.
0 warnings
commit
|
commitdiff
|
tree
2014-12-12
Mark A
b
raham
Add String
F
ormatter
and
formatAn
d
J
o
in to s
t
ringutil
commit
|
commitdiff
|
tree
2014-12-07
Roland Sc
h
ulz
Merge
re
l
ease-
5
-0 into ma
s
ter
commit
|
commitdiff
|
tree
2014-11-26
Roland Schu
l
z
Fix
cl
a
ng
w
ith b
o
os
t
1
.
46
.
1 and 1
.
4
7
commit
|
commitdiff
|
tree
2014-11-09
V
iveca Linda
h
l
Fixed
t
ypo
in cmake warning
.
commit
|
commitdiff
|
tree
2014-11-09
Rolan
d
Schu
l
z
Backp
o
rt valgrin
d
supp
r
ession
commit
|
commitdiff
|
tree
2014-11-05
Rol
a
nd Schulz
Minor
u
pdate of boost RE
A
DME
commit
|
commitdiff
|
tree
2014-10-20
Roland Schulz
Used IWYU to partially c
l
ean up some includes
commit
|
commitdiff
|
tree
2014-10-11
Teemu Murtola
Clean up gmx insert-m
o
lecules
commit
|
commitdiff
|
tree
2014-10-11
Te
e
mu Murtol
a
Make 'gmx insert-mol
e
cules' t
e
sts tes
t
output
commit
|
commitdiff
|
tree
2014-09-29
Ro
l
a
n
d Schulz
Merge releas
e
-4
-
6
i
nto
r
eleas
e
-5-
0
commit
|
commitdiff
|
tree
2014-09-22
Roland Schulz
Fix mes
s
a
g
e a
b
out
incorrect u
s
age
of d
i
hedral type
9
commit
|
commitdiff
|
tree
2014-09-21
R
oland
S
chu
l
z
M
erge release-5-0 into
m
aster
commit
|
commitdiff
|
tree
2014-09-17
R
o
lan
d
Schulz
Merge re
l
ease-5-
0
i
n
to
mast
e
r
commit
|
commitdiff
|
tree
2014-09-17
R
oland
S
chulz
Remo
v
e no-inline-max-size and suppress
re
m
ar
k
commit
|
commitdiff
|
tree
2014-09-17
Roland Schul
z
Val
g
rind
suppression for OS X 10
.
9
commit
|
commitdiff
|
tree
2014-09-14
Roland S
c
hu
l
z
Remove unneces
s
ary
cpp
c
h
e
ck include-p
a
t
h
commit
|
commitdiff
|
tree
2014-09-10
Roland Schul
z
M
erge release-5-0 into master
commit
|
commitdiff
|
tree
2014-09-05
R
oland S
c
hulz
Fix build for external bo
o
s
t
1
.
56
.
0
commit
|
commitdiff
|
tree
2014-09-05
Roland Schulz
Merge r
e
lease-5
-
0 into master
commit
|
commitdiff
|
tree
2014-09-03
Rol
a
nd Schulz
Me
r
ge release-5
-
0 int
o
m
a
ster
commit
|
commitdiff
|
tree
2014-09-03
Roland Schulz
Fix
M
i
ngW bu
i
ld
commit
|
commitdiff
|
tree
2014-08-29
M
a
rk A
b
raham
Merge b
r
anch relea
s
e-4-6 i
n
to releas
e
-
5-0
commit
|
commitdiff
|
tree
2014-08-25
Roland Sch
u
lz
Merge release-5-0 into
m
aster
commit
|
commitdiff
|
tree
2014-08-24
Teemu Mu
r
tola
P
r
ecalculat
e
pbc shif
t
f
o
r a
n
alysis nbsearch
commit
|
commitdiff
|
tree
2014-08-18
Roland Schulz
Fi
x
nbnxn
t
empla
t
e
s
commit
|
commitdiff
|
tree
2014-08-18
R
o
land Schulz
Add
I
ntel command line wa
r
n
i
ng
commit
|
commitdiff
|
tree
2014-08-16
R
oland Schulz
Merge release-5
-
0 into
m
a
ster
commit
|
commitdiff
|
tree
2014-07-31
R
oland Schulz
Merge
rel
e
a
s
e-5-0 into
m
aster
commit
|
commitdiff
|
tree
2014-07-28
Rol
a
nd Schulz
Merge release-5-0 into master
commit
|
commitdiff
|
tree
2014-07-23
Roland Schulz
Add suppo
r
t fo
r
int64 in refdata
commit
|
commitdiff
|
tree
2014-07-22
Roland Schulz
Fix GMX_BUILD_OWN_FFTW for Cygwin
commit
|
commitdiff
|
tree
2014-07-10
Roland Sc
h
ulz
Fix xml2 link
c
heck rerun
commit
|
commitdiff
|
tree
2014-07-09
M
ark Abraham
Name th
e
tarba
l
l how we like it
commit
|
commitdiff
|
tree
2014-07-01
Rolan
d
S
ch
u
lz
Ad
d
support fo
r
int64 i
n
r
e
fdata
commit
|
commitdiff
|
tree
2014-06-29
Roland Sc
h
u
lz
Merge rele
a
se-4-
6
into release-5-0
commit
|
commitdiff
|
tree
2014-06-28
Roland Schul
z
Merge rele
a
se-5-0 into mas
t
er
commit
|
commitdiff
|
tree
2014-06-28
R
o
land Schulz
A
n
other
MacOSX rpath fi
x
commit
|
commitdiff
|
tree
2014-06-27
Roland Schulz
Merg
e
release-4-6 into release-5-0
commit
|
commitdiff
|
tree
2014-06-26
Roland
Schulz
Fix Vis
u
al
S
tudio Projec
t
b
u
ild
commit
|
commitdiff
|
tree
2014-06-26
Roland
Schu
l
z
Fi
x
MacOSX
r
p
ath
commit
|
commitdiff
|
tree
2014-06-22
R
o
ssen Apostolov
M
ore c
l
ear message for undefined pullgroups
.
commit
|
commitdiff
|
tree
2014-06-20
Roland Schulz
F
ix that
s
eeking
was wrong if frame time w
a
s m
o
dif
i
ed
commit
|
commitdiff
|
tree
2014-06-19
Rola
n
d Schulz
Merge release-5-0 i
n
to master
commit
|
commitdiff
|
tree
2014-06-19
Roland Schulz
Disable
m
aybe-
u
ninitialized
w
a
rning
commit
|
commitdiff
|
tree
2014-06-18
Roland Schu
l
z
A
dd ASAN build
c
o
n
figuration
commit
|
commitdiff
|
tree
2014-06-18
Ro
l
a
n
d Schulz
Merge release-5
-
0 in
t
o
master
commit
|
commitdiff
|
tree
2014-06-07
David
van
d
er Spoe
l
M
e
rge
r
elease-5-
0
i
n
to
m
a
ster
commit
|
commitdiff
|
tree
2014-06-06
Mark A
b
raham
Merge release-4-6
i
nto release-5-0
commit
|
commitdiff
|
tree
2014-06-03
Rolan
d
Schulz
M
e
rg
e
release-5-0 int
o
master
commit
|
commitdiff
|
tree
2014-05-27
R
ola
n
d Schulz
M
e
rge release-5-0
i
nto master
commit
|
commitdiff
|
tree
2014-05-24
Te
e
mu Murtola
Mo
v
e type
s
/a
t
oms
.
h
to topology/
commit
|
commitdiff
|
tree
2014-05-24
Teemu
Murtola
Move types/is
h
ift
.
h
t
o
p
bcu
t
il/
commit
|
commitdiff
|
tree
2014-05-24
Teemu Murtola
Move invb
l
ock
.
* to topology/
commit
|
commitdiff
|
tree
2014-05-24
Teemu Murtola
Mov
e
ty
p
e
s/bl
o
ck
.
h
t
o topology/
commit
|
commitdiff
|
tree
2014-05-24
Teemu Murtola
M
ove symtab
.
*
to topology/
commit
|
commitdiff
|
tree
2014-05-24
T
e
e
mu Mu
r
to
l
a
Merge t_
s
ymtab into s
y
mtab
.
h
commit
|
commitdiff
|
tree
2014-05-22
Roland Schulz
Fix memo
r
y issue in solvate
commit
|
commitdiff
|
tree
2014-05-22
Roland Schulz
Add
A
S
AN bu
i
l
d
configuration
commit
|
commitdiff
|
tree
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