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Version 2018
2018-01-11
M
a
rk Abrah
a
m
V
e
r
s
i
on 2018
commit
|
commitdiff
|
tree
2018-01-11
Mark
Abraham
Announce
in user log
f
il
e
s that feat
u
re
s
a
re deprec
a
t
ed
.
commit
|
commitdiff
|
tree
2018-01-11
Roland Sc
h
ulz
Fix GMX_ENA
B
LE_
A
V
X512_TESTS bei
n
g
i
nterna
l
commit
|
commitdiff
|
tree
2018-01-10
Ma
r
k Abraham
Fix autom
a
ted GPU ID ass
i
g
n
ment
commit
|
commitdiff
|
tree
2018-01-10
Szilárd P
á
ll
U
ser
guide
u
p
dates to GPU se
c
tion
commit
|
commitdiff
|
tree
2018-01-10
Szilárd Páll
Release notes twea
k
s
commit
|
commitdiff
|
tree
2018-01-10
Mark Abraham
A
d
d release notes
to sou
r
ce repo
commit
|
commitdiff
|
tree
2018-01-10
Erik Lindahl
Improve pdb2gmx for nonstandard residue type
s
commit
|
commitdiff
|
tree
2018-01-10
Szilárd Páll
I
n
stall guide
u
pdates
commit
|
commitdiff
|
tree
2018-01-10
Szi
l
á
r
d
Páll
E
nvironment variable docs maintenance
commit
|
commitdiff
|
tree
2018-01-10
A
l
eksei Iupinov
D
o
not
p
r
int PME counter breakdow
n
if it's
e
mpty
commit
|
commitdiff
|
tree
2018-01-10
Mark Ab
r
a
h
am
Handl
e
e
r
roneous
c
omman
d
line args better
commit
|
commitdiff
|
tree
2018-01-10
Erik
Lindahl
Clarified gm
x
rm
s
f
documentation
commit
|
commitdiff
|
tree
2018-01-09
Mark Abraham
Clean up user guide for
r
elease
commit
|
commitdiff
|
tree
2018-01-09
Mark Ab
r
aham
Mer
g
e branch r
e
lease-20
1
6 into rele
a
se-2018
commit
|
commitdiff
|
tree
2018-01-09
Berk Hess
D
o
not turn on DLB at replica exch
a
ng
e
commit
|
commitdiff
|
tree
2018-01-04
E
r
ik Lindahl
I
m
plement
c
hanges fo
r
CMake policy 0068
commit
|
commitdiff
|
tree
2018-01-04
Mark Abrah
a
m
Add test con
f
ig of
GPU build on
slave withou
t
GPU
commit
|
commitdiff
|
tree
2018-01-04
Pau
l
B
a
uer
Fi
x
gmx
msd
wh
e
n using C
O
M removal
and m
o
l
ecules
commit
|
commitdiff
|
tree
2018-01-03
E
r
ik Lindahl
Fix i
n
dex
error in
gm
x
chi
commit
|
commitdiff
|
tree
2018-01-03
Paul Ba
u
er
Correct dihedral re
s
tra
i
nt section in Manual
commit
|
commitdiff
|
tree
2018-01-03
Erik L
i
ndahl
Avoid FTZ trigg
e
r
ing simd te
s
t
f
ailures
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Fix OpenCL comp
i
les on
M
a
c O
S
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Improve
m
anual f
r
om co
m
ments by G
a
ng Liu
commit
|
commitdiff
|
tree
2018-01-02
E
r
i
k
Lindah
l
Make
i
t exp
l
i
cit
t
h
a
t
t
ime units apply
to be
g
i
n
/
end
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
Er
i
k Lindahl
D
o
n
't r
e
quire matching names
b
e
tween
r
t
p and
t
db
fi
l
es
commit
|
commitdiff
|
tree
2018-01-02
Erik
Lindahl
Don't write reference pull g
r
oup 0 to l
o
g
commit
|
commitdiff
|
tree
2017-12-30
Mark Abraham
F
ir
s
t
r
e
l
e
ase candidate
for version 2018
commit
|
commitdiff
|
tree
2017-12-26
Erik Lindahl
Fix bu
i
l
d
s
on
ARM &
c
lari
f
y
(
A
RM) GPU
s
upport
commit
|
commitdiff
|
tree
2017-12-22
Mark Abr
a
ha
m
Merge branch release-2016 into release-20
1
8
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Mer
g
e branch release-5-1 into release-
2
016
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Bu
m
p minor
version
f
o
r theoretical new release
commit
|
commitdiff
|
tree
2017-12-21
Pascal Merz
Do
c
umentation
and
f
i
x
es for physic
a
l valida
t
ion
commit
|
commitdiff
|
tree
2017-12-21
M
a
rk Abraham
Up
d
a
te double-pr
e
cis
i
o
n
test
c
onfi
g
ura
t
ions
commit
|
commitdiff
|
tree
2017-12-21
Rol
a
nd Sc
h
u
lz
Updat
e
checks for BuildOw
n
F
F
T
commit
|
commitdiff
|
tree
2017-12-20
Mark Abraham
Use new defaultRealTole
r
anc
e
() to
s
t
a
b
ilise
some tes
t
s
commit
|
commitdiff
|
tree
2017-12-20
Mark Abraham
Merg
e
"Merge
b
ranch rel
e
ase-2016 into re
l
ease-2018
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Ma
r
k Abraham
Merge branch release
-
2016 into release-2
0
1
8
commit
|
commitdiff
|
tree
2017-12-19
Mark Abraham
Third beta rel
e
ase
o
f 201
8
commit
|
commitdiff
|
tree
2017-12-19
M
ark Abraham
Fix t
a
ble tes
t
s
and improve table construction
commit
|
commitdiff
|
tree
2017-12-19
Berk He
s
s
Make oversubscription warn
i
ng consistent
commit
|
commitdiff
|
tree
2017-12-19
Carsten Kutzne
r
Fix el
e
ctr
i
c field
.
mdp documentatio
n
commit
|
commitdiff
|
tree
2017-12-19
Erik Lin
d
ahl
Use
r
educed def
a
ult toler
a
n
ces for tpx comparison
commit
|
commitdiff
|
tree
2017-12-18
Ro
l
a
nd
Schulz
Fix cmake
error w
i
th emacs lock
f
iles in place
commit
|
commitdiff
|
tree
2017-12-17
Rol
a
nd Schulz
Change
a
vx_128_fma build
t
o
d
ou
b
le
commit
|
commitdiff
|
tree
2017-12-17
Rola
n
d Schulz
Sup
p
ort Simd4N f
o
r S
i
m
dReal
W
idth<4
commit
|
commitdiff
|
tree
2017-12-14
E
r
ik L
i
ndahl
F
i
x
PBC
error in gmx_spatial
commit
|
commitdiff
|
tree
2017-12-14
Mark Ab
r
ah
a
m
Mer
g
e
"
M
erge
b
ra
n
ch r
e
l
e
ase-2016 into r
e
lease-
2
018
.
.
.
commit
|
commitdiff
|
tree
2017-12-12
Eri
k
Linda
h
l
Disall
o
w ascii f
o
rmats for gmx
t
rjcat
commit
|
commitdiff
|
tree
2017-12-12
Mark Abraham
Improve
g
rompp mis
s
ing-parameters er
r
or mes
s
age
commit
|
commitdiff
|
tree
2017-12-12
Mark Abra
h
am
Mer
g
e
branch release-
2
0
1
6 int
o
r
e
lease-2018
commit
|
commitdiff
|
tree
2017-12-11
M
a
rk
A
b
r
aha
m
Sec
o
nd beta release of 2
0
18
commit
|
commitdiff
|
tree
2017-12-11
Erik Lin
d
ahl
Remove dupl
i
c
a
t
ed
lines from
OPLS ffbonded
.
i
t
p
commit
|
commitdiff
|
tree
2017-12-11
R
oland Sch
u
lz
Replace intr
i
nsic with
i
n
l
ine asm fo
r
A
V
X512 unit test
commit
|
commitdiff
|
tree
2017-12-11
Erik Lindahl
Don't warn abo
u
t NVML clo
c
ks
t
hat
a
re at
m
ax
commit
|
commitdiff
|
tree
2017-12-11
Berk He
s
s
Add g
r
ompp note for PR p
c
o
uple +
position restraints
commit
|
commitdiff
|
tree
2017-12-10
Eri
k
Lindahl
Revert
"Disable defa
u
lt-on NVML support
i
n CMa
k
e"
commit
|
commitdiff
|
tree
2017-12-07
Erik Lindahl
Adde
d
cool
quote from Viveca's defen
s
e
commit
|
commitdiff
|
tree
2017-12-07
Rol
a
nd Schulz
F
ix
A
WH test accuracy
commit
|
commitdiff
|
tree
2017-12-07
Berk H
e
s
s
Choose faster
n
b
nxn SIMD
ker
n
els on AMD Ze
n
commit
|
commitdiff
|
tree
2017-12-07
Roland Schulz
F
ix exp test for
I
CC in double
commit
|
commitdiff
|
tree
2017-12-07
Roland S
c
h
u
lz
Fix Re
l
WithAsse
r
t
w
ith ICC
commit
|
commitdiff
|
tree
2017-12-07
Alek
s
ei Iupinov
Rela
x
ed precision i
n
s
p
line inte
r
po
l
a
tion test
s
commit
|
commitdiff
|
tree
2017-12-06
S
z
il
á
rd Pál
l
I
mpleme
n
t al
t
e
rn
a
ti
n
g GPU
w
a
it
commit
|
commitdiff
|
tree
2017-12-05
Aleksei Iupinov
D
o
n
o
t accept u
n
supporte
d
c
ombin
a
tion
"
-p
m
e cp
u
-
p
m
efft
.
.
.
commit
|
commitdiff
|
tree
2017-12-05
R
o
land Schulz
Fix ArrayRef
<
SimdDInt32>
f
or
S
SE/AV
X
12
8
commit
|
commitdiff
|
tree
2017-12-05
Mar
k
Abraham
Update testing
t
o include cmake 3
.
1
0
.
0
commit
|
commitdiff
|
tree
2017-12-05
Magnus
L
undborg
S
IMD a
c
c
elerated
Urey-
B
ra
d
l
e
y
commit
|
commitdiff
|
tree
2017-12-05
Berk Hess
Fix
D
D
exact continuation bug
commit
|
commitdiff
|
tree
2017-12-04
Mark Abraham
Fix
f
ree_gpu
commit
|
commitdiff
|
tree
2017-12-04
Ma
r
k Abrah
a
m
M
e
rge branch
release-2016
i
n
to
r
eleas
e
-
2
018
commit
|
commitdiff
|
tree
2017-12-04
B
e
rk He
s
s
Update
mdru
n
sign
a
l
help
t
ext
commit
|
commitdiff
|
tree
2017-12-04
Berk Hess
Onl
y
stop
a
t nstlist s
t
eps with -repro
d
commit
|
commitdiff
|
tree
2017-12-04
Erik Lindahl
Fix compi
l
ation
i
ssues
for A
V
X-512
commit
|
commitdiff
|
tree
2017-11-28
M
a
r
k
A
b
r
aham
GROMACS 2018 first
b
eta release
commit
|
commitdiff
|
tree
2017-11-28
B
er
k
Hess
Refacto
r
nbnxn
e
xclusion setting
commit
|
commitdiff
|
tree
2017-11-28
Erik Lind
a
hl
Improve st
a
tus messa
g
e
s for SIMD chec
k
s
commit
|
commitdiff
|
tree
2017-11-27
S
zilárd Páll
Time FF
T
/gather in mixed mode
commit
|
commitdiff
|
tree
2017-11-27
Aleksei
I
upino
v
Disable failing separate P
M
E rank te
s
ts
commit
|
commitdiff
|
tree
2017-11-27
Paul B
a
uer
Add GPU
task informat
i
on to user-
g
ui
d
e
commit
|
commitdiff
|
tree
2017-11-24
A
l
e
ksei Iupinov
Enable separate
P
ME
GPU ra
n
k
commit
|
commitdiff
|
tree
2017-11-24
Al
e
ksei Iupinov
Activate mixed mode of PME on GPU
commit
|
commitdiff
|
tree
2017-11-24
S
z
ilárd Pál
l
Add
GP
U
shar
i
ng post-s
u
bmit config
commit
|
commitdiff
|
tree
2017-11-24
Mar
k
Abrah
a
m
U
pda
t
e deve
l
op
e
r guide
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraha
m
Activate PME on GPUs
commit
|
commitdiff
|
tree
2017-11-24
Al
e
ksei Iupinov
R
e
move outdated (already im
p
leme
n
ted) pinning TODO
commit
|
commitdiff
|
tree
2017-11-24
M
ark Abraham
Add
P
M
E integration test
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraha
m
Exte
n
d tas
k
as
s
ignmen
t
code
commit
|
commitdiff
|
tree
2017-11-24
Al
e
ksei Iupinov
M
e
nt
i
on
gmx_
i
n
s
tall_head
e
rs() in
t
he developer manual
commit
|
commitdiff
|
tree
2017-11-24
Al
e
ks
e
i
Iu
p
inov
Make
F
F
T
real-space
grid use C
U
DA pi
n
ni
n
g
fo
r
m
i
xed
.
.
.
commit
|
commitdiff
|
tree
2017-11-24
Ale
k
sei Iupinov
Pin
coo
r
dinates,
f
o
rc
e
s
a
n
d charges for PME on GPU
commit
|
commitdiff
|
tree
2017-11-22
P
ascal Merz
Proof of conce
p
t: Physical validat
i
on
s
uite
commit
|
commitdiff
|
tree
2017-11-21
E
ri
k
Lindah
l
S
eparate SIMD
f
l
ag det
e
c
t
ion from
managemen
t
commit
|
commitdiff
|
tree
2017-11-21
Mark Abrah
a
m
S
upport pinning
in
HostAlloca
t
or
commit
|
commitdiff
|
tree
2017-11-21
V
iveca
Lindahl
A
d
d forc
e
cor
r
elation to AWH mod
u
le
commit
|
commitdiff
|
tree
2017-11-21
Paul Bauer
First gener
a
l add
i
tions to
t
h
e documentation
commit
|
commitdiff
|
tree
2017-11-19
Viveca L
i
nd
a
hl
Add AW
H
se
c
tion to m
a
n
u
al
.
commit
|
commitdiff
|
tree
2017-11-19
Viveca Lin
d
ah
l
Add AWH biasing mo
d
ule
+
t
e
sts
commit
|
commitdiff
|
tree
2017-11-17
M
ark Abrah
a
m
U
s
e Ho
s
t
AllocationPolicy f
o
r
chargeA
commit
|
commitdiff
|
tree
2017-11-17
Ma
r
k Abraham
Add checking function for whether a bu
f
fer is pinned
commit
|
commitdiff
|
tree
next