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Clean up vsite code
2016-03-30
M
a
rk Abraham
Cle
a
n
up
vsite
c
od
e
commit
|
commitdiff
|
tree
2016-03-22
C
ar
s
ten Kutzne
r
Clean-up code for swapc
o
or
d
s
.
commit
|
commitdiff
|
tree
2016-03-22
Berk He
s
s
LJ
c
omb
i
nat
i
on
rule
kernels for
C
U
D
A
commit
|
commitdiff
|
tree
2016-03-19
M
a
r
k Abraham
Add
m
ore const correctnes
s
commit
|
commitdiff
|
tree
2016-03-19
Mar
k
Abraham
Improved some mdrun integration
t
ests
commit
|
commitdiff
|
tree
2016-03-18
Viveca Li
n
d
a
h
l
Added pull co
o
rdi
n
ate geom
e
try angle
.
commit
|
commitdiff
|
tree
2016-03-18
David van
der Spoel
Fixed division by zero in p
o
lari
z
e
.
commit
|
commitdiff
|
tree
2016-03-18
Ni
c
h
olas
Breen
Various m
i
nor spelling
fixes -
m
essa
g
es and code com
m
ents
.
.
.
commit
|
commitdiff
|
tree
2016-03-17
Carsten Ku
t
zner
Fix
m
embed initia
l
iza
t
ion
commit
|
commitdiff
|
tree
2016-03-10
Mark Abraham
Re
q
uire 2015
v
ersion for MSVC
commit
|
commitdiff
|
tree
2016-02-27
Berk
H
ess
R
e
move epsfac from GPU ker
n
el
inner-loops
commit
|
commitdiff
|
tree
2016-02-23
M
a
rk Ab
r
aham
Replace cppcheck
s
uppre
s
sion in checkpoint code
commit
|
commitdiff
|
tree
2016-02-16
M
a
rk Abraham
M
e
r
ge bra
n
ch
release-5-0
i
nto release-5-1
commit
|
commitdiff
|
tree
2016-02-14
M
ark Abraham
Re-ge
n
e
r
ated
e
ps
for figur
e
4
.
8
commit
|
commitdiff
|
tree
2016-02-10
Mark Abra
h
am
Re-rem
o
ve
*_stochd_st
a
te function de
c
larations
commit
|
commitdiff
|
tree
2016-02-10
Erik
L
indahl
S
calar fu
n
c
tions mimicki
n
g the SIMD interface
commit
|
commitdiff
|
tree
2016-02-08
M
a
rk Abraham
Merg
e
branch
r
e
lease-5-0
i
n
to r
e
lease-5
-
1
commit
|
commitdiff
|
tree
2016-02-06
Mark Abraham
Mer
g
e
b
ranc
h
r
e
lease-5-1
commit
|
commitdiff
|
tree
2016-02-03
Mark Abraham
Bumped pa
t
ch number to
pr
e
pare for future 5
.
1
.
3
rele
a
se
commit
|
commitdiff
|
tree
2016-02-03
Mark Abraham
Version
5
.
1
.
2
commit
|
commitdiff
|
tree
2016-02-03
Mar
k
Abraha
m
M
e
rg
e
rel
e
ase-5-0
into re
l
ease
-
5-1
commit
|
commitdiff
|
tree
2016-01-28
Mar
k
Abraham
Mer
g
e branc
h
release-5-1
commit
|
commitdiff
|
tree
2016-01-28
M
ark
Ab
r
ah
a
m
Avoid FP e
x
ce
p
tion
commit
|
commitdiff
|
tree
2016-01-27
Mar
k
Abraham
Me
r
ge branch relea
s
e
-
5-1
commit
|
commitdiff
|
tree
2016-01-27
Mark Abr
a
ha
m
Remove bNotLastFrame
commit
|
commitdiff
|
tree
2016-01-26
Mark Abrah
a
m
Fix
d
efault for G
M
X_USE_NVML
commit
|
commitdiff
|
tree
2016-01-25
Mark
Abra
h
am
Merge br
a
nch release-5
-
1
commit
|
commitdiff
|
tree
2016-01-12
Mark Abraham
M
e
rge branch re
l
ease-5-0
i
nto rel
e
ase
-
5
-
1
commit
|
commitdiff
|
tree
2016-01-08
M
a
rk Ab
r
ah
a
m
Mer
g
e bran
c
h
re
l
e
ase-
5
-1
commit
|
commitdiff
|
tree
2016-01-07
Mar
k
Abr
a
h
a
m
F
i
x some mdrun hea
d
er dependencies
commit
|
commitdiff
|
tree
2016-01-07
Mark Abrah
a
m
Avoid more C++ bindings for M
P
I
commit
|
commitdiff
|
tree
2016-01-07
Mark
A
brah
a
m
Stop using UND
E
FI
N
E
D
as name
of a sym
b
ol
commit
|
commitdiff
|
tree
2016-01-07
Mar
k
Abrah
a
m
Remove fiel
d
s used only for S
D
2
commit
|
commitdiff
|
tree
2016-01-07
Mark Abrah
a
m
B
a
c
k
po
r
t md-vv
fixes
commit
|
commitdiff
|
tree
2016-01-06
Mark Abraham
Fi
x
spu
r
ious gcc warnin
g
commit
|
commitdiff
|
tree
2015-12-29
Berk
H
ess
Correct vector check of gmx c
h
eck
commit
|
commitdiff
|
tree
2015-12-29
Teemu Murtola
Pac
k
aging
build script for web si
t
e
commit
|
commitdiff
|
tree
2015-12-28
Mark Abraham
Merge branch rel
e
ase-5-1
commit
|
commitdiff
|
tree
2015-12-27
Mark Abraham
Fix some OpenCL issues
commit
|
commitdiff
|
tree
2015-12-27
Berk Hess
Re
o
rganized domdec i
n
itialization
commit
|
commitdiff
|
tree
2015-12-24
Mark A
b
ra
h
am
Shell cod
e
cleanup
commit
|
commitdiff
|
tree
2015-12-24
Erik Lin
d
ahl
IBM Power6 VMX
exte
n
ded SIMD
commit
|
commitdiff
|
tree
2015-12-17
Mark Abraham
Simplif
i
ed energ
y
-sum
m
a
tion code
commit
|
commitdiff
|
tree
2015-12-16
Berk Hess
Add on
e
e
lem
e
n
t to state rvec arrays
commit
|
commitdiff
|
tree
2015-12-15
Erik L
i
ndahl
C
+
+
m
ath function
cleanup
commit
|
commitdiff
|
tree
2015-12-15
T
e
e
mu
Murtol
a
Move
main
.
*, splitter
.
*, gmx_omp_n
t
hreads
.
* to mdlib
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murto
l
a
Move readin
p
.
* and warninp
.
*
to fileio/
commit
|
commitdiff
|
tree
2015-12-15
Te
e
mu Mu
r
tola
Move hardware detectio
n
to hardwa
r
e/
commit
|
commitdiff
|
tree
2015-12-15
T
eemu
Murtola
Mo
v
e some mdrun
code out of gmxlib/
commit
|
commitdiff
|
tree
2015-12-12
Teemu M
u
rtola
Move di
s
re
.
*
and orires
.
*
to lis
t
ed-forces/
commit
|
commitdiff
|
tree
2015-12-12
Tee
m
u Mur
t
ola
M
o
v
e put_
a
toms_in_box_omp()
t
o sim_util
.
*
commit
|
commitdiff
|
tree
2015-12-12
Teemu M
u
r
tola
Remov
e
topology -> fi
l
eio dependency
commit
|
commitdiff
|
tree
2015-12-10
M
a
r
k
A
b
raham
Merge branch 'origin/release
-
5-1'
commit
|
commitdiff
|
tree
2015-12-08
Mark Ab
r
aham
Mer
g
e branch
'
release-5-
0
' in
t
o
r
e
lea
s
e-
5
-
1
commit
|
commitdiff
|
tree
2015-12-08
Ma
r
k Abraham
Fix Trotter inte
g
r
a
tio
n
commit
|
commitdiff
|
tree
2015-12-03
Mar
k
Abraham
Remove mdrun -compact
commit
|
commitdiff
|
tree
2015-12-03
Teemu Murt
o
la
Move strdb
.
* to
utility/
commit
|
commitdiff
|
tree
2015-12-02
B
e
rk
Hess
Made t_i
n
putrec const in
P
ME load
b
a
lanc
i
ng
commit
|
commitdiff
|
tree
2015-12-02
M
a
rk Abraham
R
e
move tw
i
n
-ran
g
e sche
m
e
commit
|
commitdiff
|
tree
2015-11-30
Mark Abraham
R
e
factor hard
w
are informa
t
ion management
commit
|
commitdiff
|
tree
2015-11-25
Elton Carva
l
h
o
Ro
t
ate Figure
8
.
2 in manu
a
l
.
commit
|
commitdiff
|
tree
2015-11-24
M
ark Abrah
a
m
Fix error in multi-sim communica
t
ion
commit
|
commitdiff
|
tree
2015-11-23
M
ark Abraham
Updat
e
a
n
d ex
p
a
n
d pre-submit commit matrix
commit
|
commitdiff
|
tree
2015-11-16
Mark A
b
raham
Remove t_adress
commit
|
commitdiff
|
tree
2015-11-16
Mar
k
Abraham
Removed state_global fro
m
mdrun energy-summation
commit
|
commitdiff
|
tree
2015-11-16
Mark Abraham
Merge bra
n
ch
r
elease-5-1
commit
|
commitdiff
|
tree
2015-11-15
Mark Abr
a
ham
Re
m
o
ve AdR
e
sS
commit
|
commitdiff
|
tree
2015-11-11
Mark Abrah
a
m
Merge rele
a
se-5-0 int
o
release-5-
1
commit
|
commitdiff
|
tree
2015-11-10
Mark Abr
a
ham
Bump
p
atch ver
s
ion to pre
p
a
r
e fo
r
5
.
1
.
2
commit
|
commitdiff
|
tree
2015-11-04
Mark Abraham
Merge branch release-5-1
commit
|
commitdiff
|
tree
2015-11-04
Ma
r
k
Abrah
a
m
E
ven l
e
ss mo
v
i
ng from
u
n
ique_
p
tr
commit
|
commitdiff
|
tree
2015-11-04
Mark
A
b
raham
Versi
o
n 5
.
1
.
1
commit
|
commitdiff
|
tree
2015-10-28
M
a
rk Abr
a
ha
m
Suppr
e
ss
wa
r
nings whe
n
we
have OpenCL 2
.
0
s
up
p
ort
commit
|
commitdiff
|
tree
2015-10-15
Szilárd Pá
l
l
Add CUDA n
v
cc >=7
.
0 support
commit
|
commitdiff
|
tree
2015-10-14
M
ark Abraham
Merge
r
elease-5-
0
into release-5-1
commit
|
commitdiff
|
tree
2015-10-14
M
a
r
k
Abraham
Version bumps after rel
e
a
se
commit
|
commitdiff
|
tree
2015-10-14
Mark Abra
h
am
Simplify genco
n
f
commit
|
commitdiff
|
tree
2015-10-14
Ma
r
k Abraham
Version 5
.
0
.
7
commit
|
commitdiff
|
tree
2015-10-13
Mar
k
Ab
r
a
h
am
Merge
bra
n
ch release-4-6 into release-5-0
commit
|
commitdiff
|
tree
2015-10-13
Erik Lindahl
Re
p
lace
GROMAC
S
-s
p
e
c
ific m
a
th functions
with C++11
.
.
.
commit
|
commitdiff
|
tree
2015-10-07
Mark Abraham
Me
r
ge b
r
anch release-5-1
i
nto master
commit
|
commitdiff
|
tree
2015-10-07
Mark
A
b
r
a
ham
Fixed
FFTW de
t
ection st
a
tus
m
e
ssage location
commit
|
commitdiff
|
tree
2015-10-05
Mark Abrah
a
m
Merge releas
e
-5-0 i
n
to rel
e
a
se-5-1
commit
|
commitdiff
|
tree
2015-10-02
Mark
A
braham
Tempo
r
arily test on a mac
h
ine with
o
nly t
w
o
G
P
Us
commit
|
commitdiff
|
tree
2015-09-28
Ma
r
k Abr
a
ham
Eliminate us
e
o
f
t
y
pedefs
.
h in
k
erne
l
C code
commit
|
commitdiff
|
tree
2015-09-26
M
ark Abraham
Fix rea
c
tion-field
warning me
s
sage
commit
|
commitdiff
|
tree
2015-09-22
Teemu Murtola
M
ove oenv
.
*
t
o
fileio/
commit
|
commitdiff
|
tree
2015-09-16
Mar
k
Abra
h
am
R
e
move
GMX_
N
OCHARGEGROUPS
commit
|
commitdiff
|
tree
2015-09-16
Szila
r
d Pall
Fi
x
OpenC
L
build
commit
|
commitdiff
|
tree
2015-09-15
Mark Abraham
Me
r
ge branch release-5-1
commit
|
commitdiff
|
tree
2015-09-10
David van der Sp
o
e
l
Moved content f
r
om mdru
n
.
h to separate h
e
ader
s
.
commit
|
commitdiff
|
tree
2015-09-08
Teemu Murtola
R
e
duce coupling between refdata an
d
libxml2
commit
|
commitdiff
|
tree
2015-09-03
Mark Abrah
a
m
Never operate on fo
r
c
e
array in
.
tpr
commit
|
commitdiff
|
tree
2015-09-01
Teemu
M
urtola
Build scripts for new releng
commit
|
commitdiff
|
tree
2015-08-29
Teemu M
u
rt
o
la
Remov
e
separate title
parameter for rea
d
_
tps_
c
o
n
f
()
commit
|
commitdiff
|
tree
2015-08-19
Mark
Abraham
Ha
r
d
e
n FindSphinx
.
cma
k
e
commit
|
commitdiff
|
tree
2015-08-17
Mark Abraham
Remove infrastructure for gm
x
p
ro
t
onate
commit
|
commitdiff
|
tree
2015-08-14
Mark Abraham
Merge branch release-
5
-
1
int
o
m
a
s
ter
commit
|
commitdiff
|
tree
2015-08-14
Mark Abraham
B
u
mp patch version
to
prepar
e
for 5
.
1
.
1
commit
|
commitdiff
|
tree
2015-08-14
Mark Abraham
Versio
n
5
.
1
commit
|
commitdiff
|
tree
next