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Clean up vsite code
2016-03-30
Ma
r
k
Ab
r
a
ham
Clean up vsite
c
od
e
commit
|
commitdiff
|
tree
2016-03-22
Carste
n
Kutzner
Clean-up code
f
o
r swapcoords
.
commit
|
commitdiff
|
tree
2016-03-22
Berk
Hess
LJ combination rule ke
r
nels for
CUDA
commit
|
commitdiff
|
tree
2016-03-19
Mark Abraham
Add more co
n
st correctness
commit
|
commitdiff
|
tree
2016-03-19
M
a
rk
Abraham
Imp
r
o
v
ed some mdru
n
integration
t
ests
commit
|
commitdiff
|
tree
2016-03-18
Viveca
Lindahl
A
d
ded pull co
o
rdinat
e
geom
e
try
angle
.
commit
|
commitdiff
|
tree
2016-03-18
David van der Spoel
Fix
e
d
d
ivision
by zero i
n
polarize
.
commit
|
commitdiff
|
tree
2016-03-18
Nicholas Breen
Various mi
n
o
r spelling
fixes -
m
essages a
n
d code
comments
.
.
.
commit
|
commitdiff
|
tree
2016-03-17
Ca
r
ste
n
Kutzner
Fix me
m
bed i
n
i
tial
i
zation
commit
|
commitdiff
|
tree
2016-03-10
Mark Abraham
Require 2
0
15 ver
s
ion for
M
SVC
commit
|
commitdiff
|
tree
2016-02-27
Berk Hess
Remove epsfac
from GPU k
e
rnel
in
n
e
r
-loops
commit
|
commitdiff
|
tree
2016-02-23
Mar
k
Ab
r
aham
Replace cppche
c
k supp
r
ession in checkp
o
int code
commit
|
commitdiff
|
tree
2016-02-16
Mark Abrah
a
m
Merge branch
r
e
l
e
ase-5-0
i
nto rele
a
se-5-1
commit
|
commitdiff
|
tree
2016-02-14
Mark Abraham
R
e
-gene
r
ated
eps
for figure 4
.
8
commit
|
commitdiff
|
tree
2016-02-10
Mark Abraham
R
e
-remove
*
_
s
to
c
h
d
_state functi
o
n declarations
commit
|
commitdiff
|
tree
2016-02-10
Erik Li
n
d
ahl
Scalar f
u
n
c
t
ions mim
i
c
king the SIM
D
interf
a
ce
commit
|
commitdiff
|
tree
2016-02-08
Mark Abraham
Merge b
r
anch release-5-0 into
r
elease-5
-
1
commit
|
commitdiff
|
tree
2016-02-06
M
ark
Abraham
M
e
r
ge bran
c
h release-5-
1
commit
|
commitdiff
|
tree
2016-02-03
Mark Abraham
Bumpe
d
patch
number to prepare
for future 5
.
1
.
3 release
commit
|
commitdiff
|
tree
2016-02-03
Mark Abra
h
am
V
e
rsi
o
n 5
.
1
.
2
commit
|
commitdiff
|
tree
2016-02-03
Mark Abra
h
am
Merge release-5-
0
int
o
release
-
5-1
commit
|
commitdiff
|
tree
2016-01-28
Mark
Ab
r
aha
m
M
e
rge branch release-5-1
commit
|
commitdiff
|
tree
2016-01-28
Mark Abraham
Avoid FP exception
commit
|
commitdiff
|
tree
2016-01-27
M
ark Abraham
M
e
r
g
e
branch release-5-1
commit
|
commitdiff
|
tree
2016-01-27
Mark Abraham
Remove bNotLast
F
r
am
e
commit
|
commitdiff
|
tree
2016-01-26
Ma
r
k Abr
a
ham
F
i
x d
e
fault for GMX_USE_NVML
commit
|
commitdiff
|
tree
2016-01-25
M
ark Abraham
M
erge branch release-5-1
commit
|
commitdiff
|
tree
2016-01-12
Mark Abra
h
am
M
erge bran
c
h rel
e
ase
-
5
-0 into release
-
5
-1
commit
|
commitdiff
|
tree
2016-01-08
Mark
A
braham
Merge
branch release-5-1
commit
|
commitdiff
|
tree
2016-01-07
Ma
r
k
Abraham
Fix some m
d
run
header
d
epe
n
dencies
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraham
Avoid more C++ bind
i
n
g
s for MPI
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraham
Stop using UNDE
F
INED as name
of a symbol
commit
|
commitdiff
|
tree
2016-01-07
Mark Abra
h
am
Remove fields us
e
d
only for SD2
commit
|
commitdiff
|
tree
2016-01-07
M
a
rk Abraham
B
ackp
o
rt md
-
vv fixes
commit
|
commitdiff
|
tree
2016-01-06
Mar
k
Abraham
Fix spurious gcc warning
commit
|
commitdiff
|
tree
2015-12-29
Berk
H
e
s
s
Correct vect
o
r check of gmx c
h
eck
commit
|
commitdiff
|
tree
2015-12-29
Tee
m
u Murtola
Packaging bui
l
d script fo
r
web site
commit
|
commitdiff
|
tree
2015-12-28
Mark Abraham
Merge
b
r
anch relea
s
e-5-1
commit
|
commitdiff
|
tree
2015-12-27
Mark
A
bra
h
am
Fix
s
ome
O
penCL issues
commit
|
commitdiff
|
tree
2015-12-27
Berk He
s
s
R
eorganized dom
d
ec initializa
t
ion
commit
|
commitdiff
|
tree
2015-12-24
M
a
r
k A
b
rah
a
m
She
l
l code cleanup
commit
|
commitdiff
|
tree
2015-12-24
Erik Lindahl
IBM
P
o
wer6
V
M
X
e
x
t
ended SIMD
commit
|
commitdiff
|
tree
2015-12-17
Mark Ab
r
aham
Simplified energy-summation co
d
e
commit
|
commitdiff
|
tree
2015-12-16
Berk
H
ess
Add one element
t
o state
r
ve
c
a
r
r
a
ys
commit
|
commitdiff
|
tree
2015-12-15
Erik Lindahl
C++ math f
u
nction
c
leanup
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtol
a
Move mai
n
.
*
,
sp
l
i
t
ter
.
*, gmx_omp
_
nthreads
.
*
to mdlib
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murto
l
a
M
ove readinp
.
*
and warninp
.
* to fileio/
commit
|
commitdiff
|
tree
2015-12-15
T
e
emu
M
ur
t
ola
Move hard
w
are detection t
o
hardware/
commit
|
commitdiff
|
tree
2015-12-15
Teemu
Mur
t
ola
Mo
v
e
some mdrun
c
ode out of
gmxli
b
/
commit
|
commitdiff
|
tree
2015-12-12
Teemu
Murtola
M
o
v
e dis
r
e
.
*
a
n
d or
i
res
.
* to listed
-
force
s
/
commit
|
commitdiff
|
tree
2015-12-12
Teemu Mur
t
ola
M
o
ve put_atoms
_
in_box_omp() to sim_util
.
*
commit
|
commitdiff
|
tree
2015-12-12
T
eemu Murtola
Rem
o
ve topology -> fil
e
io de
p
endency
commit
|
commitdiff
|
tree
2015-12-10
Mark Abraha
m
Merge
b
ranch '
o
rigi
n
/releas
e
-
5
-1'
commit
|
commitdiff
|
tree
2015-12-08
Mark Ab
r
aham
Merge branch 're
l
ease
-
5-0' into rel
e
ase
-
5-1
commit
|
commitdiff
|
tree
2015-12-08
Mark Abraham
Fix Trot
t
er
i
ntegration
commit
|
commitdiff
|
tree
2015-12-03
Mark Abraham
Remove
m
d
ru
n
-compact
commit
|
commitdiff
|
tree
2015-12-03
Teemu Murto
l
a
Mo
v
e st
r
db
.
* to
uti
l
ity/
commit
|
commitdiff
|
tree
2015-12-02
Berk Hess
Made t_inputrec
const in P
M
E load balancing
commit
|
commitdiff
|
tree
2015-12-02
Mark Abraham
Remove twin-r
a
nge scheme
commit
|
commitdiff
|
tree
2015-11-30
Mark Abra
h
am
Refa
c
tor
h
ardwar
e
information management
commit
|
commitdiff
|
tree
2015-11-25
Elto
n
Carvalho
R
o
tate Figure 8
.
2 in ma
n
ual
.
commit
|
commitdiff
|
tree
2015-11-24
Mark Abraham
Fix
e
rr
o
r in mult
i
-si
m
communica
t
ion
commit
|
commitdiff
|
tree
2015-11-23
Mark Abraham
Update and expa
n
d pre-
s
ubmit
c
ommit mat
r
ix
commit
|
commitdiff
|
tree
2015-11-16
Mark
A
bra
h
am
Rem
o
ve t_adress
commit
|
commitdiff
|
tree
2015-11-16
Mark Abraham
Removed s
t
ate_global from mdrun energy-su
m
mation
commit
|
commitdiff
|
tree
2015-11-16
Mar
k
Abr
a
ham
Merg
e
b
ranch r
e
lea
s
e
-
5-1
commit
|
commitdiff
|
tree
2015-11-15
M
ark Ab
r
aham
Remove AdRe
s
S
commit
|
commitdiff
|
tree
2015-11-11
M
a
r
k
Abraha
m
Merg
e
rele
a
se-5-0
into
r
e
l
ease-5-1
commit
|
commitdiff
|
tree
2015-11-10
Mark Ab
r
aham
Bum
p
patch v
e
r
sion t
o
p
repare
for 5
.
1
.
2
commit
|
commitdiff
|
tree
2015-11-04
Mark Abrah
a
m
M
e
r
ge
bra
n
ch release-5
-
1
commit
|
commitdiff
|
tree
2015-11-04
Mark A
b
ra
h
am
Eve
n
l
ess movi
n
g
f
rom uniqu
e
_
p
tr
commit
|
commitdiff
|
tree
2015-11-04
Mark Abraham
Versi
o
n 5
.
1
.
1
commit
|
commitdiff
|
tree
2015-10-28
M
a
rk A
b
rah
a
m
Suppr
e
s
s
warnings w
h
en
w
e
have OpenCL 2
.
0
support
commit
|
commitdiff
|
tree
2015-10-15
Szilárd
P
áll
Add C
U
DA nvcc >=7
.
0 s
u
pport
commit
|
commitdiff
|
tree
2015-10-14
Mark Abraham
Merge
release-5
-
0 into release-5-
1
commit
|
commitdiff
|
tree
2015-10-14
Mark
Abraham
Version bump
s
a
f
ter rel
e
as
e
commit
|
commitdiff
|
tree
2015-10-14
Mark A
b
raha
m
Simpl
i
fy genconf
commit
|
commitdiff
|
tree
2015-10-14
Mark Abraham
Vers
i
on 5
.
0
.
7
commit
|
commitdiff
|
tree
2015-10-13
Mark Abra
h
am
Merge
branch
r
e
l
e
a
se-4-6 into release-5-0
commit
|
commitdiff
|
tree
2015-10-13
Erik L
i
nd
a
hl
Replace GROMACS-
s
pecific math functi
o
n
s
with C++11
.
.
.
commit
|
commitdiff
|
tree
2015-10-07
Mark
A
b
raham
Merge branch
r
e
lease-5-1 i
n
to
master
commit
|
commitdiff
|
tree
2015-10-07
Mark Abraham
Fi
x
e
d
F
F
TW detect
i
o
n
status
m
essage location
commit
|
commitdiff
|
tree
2015-10-05
Mark Abraham
Merge release-5
-
0 i
n
to relea
s
e
-
5-1
commit
|
commitdiff
|
tree
2015-10-02
Mark Abraham
Tempo
r
ar
i
ly
t
est on a mach
i
ne wi
t
h o
n
l
y
two GPUs
commit
|
commitdiff
|
tree
2015-09-28
M
a
r
k
A
b
raha
m
Elimina
t
e use of
typed
e
fs
.
h in kernel C code
commit
|
commitdiff
|
tree
2015-09-26
Mark Abraham
Fix rea
c
tion-fi
e
l
d
warning message
commit
|
commitdiff
|
tree
2015-09-22
Teem
u
Murt
o
la
Move oe
n
v
.
* to fileio/
commit
|
commitdiff
|
tree
2015-09-16
Mark Abra
h
a
m
Remove GMX_NOCHARGEGROUPS
commit
|
commitdiff
|
tree
2015-09-16
Szilard Pall
Fi
x
Open
C
L bui
l
d
commit
|
commitdiff
|
tree
2015-09-15
Mark Ab
r
a
h
am
Merge branch releas
e
-5
-
1
commit
|
commitdiff
|
tree
2015-09-10
David v
a
n der Spoel
Moved content from mdrun
.
h
to se
p
arate headers
.
commit
|
commitdiff
|
tree
2015-09-08
T
e
emu Murtola
Reduce coupling betwe
e
n refdata and libxml2
commit
|
commitdiff
|
tree
2015-09-03
Mark Abraham
Never operate
o
n force ar
r
ay i
n
.
tpr
commit
|
commitdiff
|
tree
2015-09-01
Teemu
M
urtola
Build scripts for new rel
e
ng
commit
|
commitdiff
|
tree
2015-08-29
Teemu
M
urtola
Rem
o
v
e separate title parameter for read_tps_conf()
commit
|
commitdiff
|
tree
2015-08-19
Mark Abraham
Harden
FindSphi
n
x
.
cmake
commit
|
commitdiff
|
tree
2015-08-17
Mark Abraham
R
e
move infrastruct
u
re for gmx protonate
commit
|
commitdiff
|
tree
2015-08-14
Ma
r
k
Abraham
Merge branch
r
e
l
ease-5-1 in
t
o
master
commit
|
commitdiff
|
tree
2015-08-14
Mark Abraham
B
u
mp patch vers
i
on to pr
e
pare for 5
.
1
.
1
commit
|
commitdiff
|
tree
2015-08-14
Mark
A
braham
Version 5
.
1
commit
|
commitdiff
|
tree
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