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Make the reference data variables local in GetIrTest
2018-01-19
Aleksei
Iupinov
Make the reference data var
i
able
s
local in Ge
t
IrTest
commit
|
commitdiff
|
tree
2018-01-19
Mark Abraham
F
ixes for is
s
ues
fou
n
d by c
l
a
n
g 6
commit
|
commitdiff
|
tree
2018-01-18
Mark Abraham
Remove
sup
p
ort
for BlueGene
commit
|
commitdiff
|
tree
2018-01-18
Paul Bauer
Add
contribution information to
w
e
bpage
commit
|
commitdiff
|
tree
2018-01-17
Berk Hess
Re-en
a
b
l
e
G
P
U
with wa
l
l
s
and
1 e
n
ergy group
commit
|
commitdiff
|
tree
2018-01-16
M
ark Abraham
Merge "M
e
rge re
l
ease-2018 into mas
t
er"
commit
|
commitdiff
|
tree
2018-01-16
R
o
land Schulz
Merge
release-
2
018 in
t
o master
commit
|
commitdiff
|
tree
2018-01-16
Berk
H
ess
Avoi
d
mdru
n
echoing "No
option
-
multi"
commit
|
commitdiff
|
tree
2018-01-11
M
ark Abra
h
a
m
Bumped
ver
s
io
n
for next pat
c
h rel
e
ase
commit
|
commitdiff
|
tree
2018-01-11
Mark
A
braham
Version 2018
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
A
n
n
o
unce
in user
l
og
f
ile
s
that
f
eatures are d
e
precated
.
commit
|
commitdiff
|
tree
2018-01-11
Roland Schulz
Fix GMX_E
N
ABLE_AVX
5
12_TESTS being internal
commit
|
commitdiff
|
tree
2018-01-10
Mark Abraham
Fix automated GPU ID a
s
s
ignm
e
n
t
commit
|
commitdiff
|
tree
2018-01-10
Szilár
d
P
áll
User guide
updates to GPU
sectio
n
commit
|
commitdiff
|
tree
2018-01-10
Szilárd
P
áll
Re
l
ease notes tweaks
commit
|
commitdiff
|
tree
2018-01-10
Mark
A
b
raham
Add r
e
l
ease
n
otes to sour
c
e
r
epo
commit
|
commitdiff
|
tree
2018-01-10
Erik Lindahl
I
mprove pdb2gmx
f
or n
o
nstandard res
i
due
t
y
pes
commit
|
commitdiff
|
tree
2018-01-10
Szilárd
P
áll
Install
g
u
i
de upd
a
tes
commit
|
commitdiff
|
tree
2018-01-10
S
zilárd Pá
l
l
Environmen
t
variab
l
e docs
m
aintenance
commit
|
commitdiff
|
tree
2018-01-10
Alek
s
ei Iupinov
D
o
not print PME counte
r
breakdown i
f
i
t's
e
mpty
commit
|
commitdiff
|
tree
2018-01-10
Mark Abraham
Handle erroneous comm
a
nd l
i
ne args better
commit
|
commitdiff
|
tree
2018-01-10
E
r
ik Lindahl
Clari
f
ied gmx
r
m
sf documentation
commit
|
commitdiff
|
tree
2018-01-09
Mark A
b
raham
Clean up user guide for r
e
le
a
se
commit
|
commitdiff
|
tree
2018-01-09
Mark Abra
h
am
Merge branc
h
release
-
2016 into release-2018
commit
|
commitdiff
|
tree
2018-01-09
Berk Hess
Do not t
u
rn on
DLB at repli
c
a exc
h
ange
commit
|
commitdiff
|
tree
2018-01-04
Ma
r
k A
b
r
aham
M
erg
e
branch
release-2018
commit
|
commitdiff
|
tree
2018-01-04
Eri
k
Lindahl
Impl
e
m
ent changes
f
o
r CMake
p
olicy 0
0
68
commit
|
commitdiff
|
tree
2018-01-04
Mark Abr
a
ham
A
d
d
tes
t
conf
i
g of GPU build on slav
e
witho
u
t GPU
commit
|
commitdiff
|
tree
2018-01-04
P
aul
B
a
u
er
Fi
x
gmx msd
when using COM remo
v
al
and molecules
commit
|
commitdiff
|
tree
2018-01-03
E
r
ik
L
in
d
ah
l
Fix index
error in
gmx chi
commit
|
commitdiff
|
tree
2018-01-03
Paul Bauer
Cor
r
ect dihedral
restrai
n
t
section in
Manua
l
commit
|
commitdiff
|
tree
2018-01-03
E
ri
k
L
indahl
Avoid F
T
Z trigg
e
ring simd t
e
st failures
commit
|
commitdiff
|
tree
2018-01-02
Erik
L
i
n
d
ahl
Fi
x
OpenCL c
o
m
p
iles on Mac OS
commit
|
commitdiff
|
tree
2018-01-02
E
ri
k
Lindahl
Im
p
rove ma
n
ual fr
o
m comments
b
y Gang
Liu
commit
|
commitdiff
|
tree
2018-01-02
Erik Lin
d
ah
l
Mak
e
it explicit that
time
units apply t
o
begin/end
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
Erik L
i
ndahl
Don't requi
r
e m
a
tc
h
ing name
s
between r
t
p and tdb files
commit
|
commitdiff
|
tree
2018-01-02
Er
i
k Lindahl
D
o
n
't write reference pull gro
u
p 0 to l
o
g
commit
|
commitdiff
|
tree
2017-12-30
Mark Ab
r
aham
First release c
a
n
didate for version 2018
commit
|
commitdiff
|
tree
2017-12-26
Erik Lindahl
F
i
x
b
u
ilds on ARM & clarify (ARM) GPU suppor
t
commit
|
commitdiff
|
tree
2017-12-22
M
ark
A
brah
a
m
Merge branch r
e
lea
s
e-2016 into release
-
2
018
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Merge
b
ranch release-5-1 into re
l
e
a
se-2016
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Bump minor version
f
or theoret
i
cal new release
commit
|
commitdiff
|
tree
2017-12-21
Pascal Merz
Docume
n
tation and
f
ixes
f
or physical
v
alidation
commit
|
commitdiff
|
tree
2017-12-21
Mark Abrah
a
m
Upda
t
e
double-pr
e
cision te
s
t configurations
commit
|
commitdiff
|
tree
2017-12-21
Rol
a
nd Schulz
Update checks f
o
r BuildOwnFF
T
commit
|
commitdiff
|
tree
2017-12-20
Mar
k
Abraham
U
s
e n
e
w de
f
aultReal
T
olerance() to
s
tabili
s
e
some
t
ests
commit
|
commitdiff
|
tree
2017-12-20
Mark
Abra
h
am
M
e
rge "Merge
b
ra
n
ch release
-
20
1
6 into
r
elease-
2
0
1
8
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Mark Abraham
Merg
e
branch r
e
l
ease-201
6
i
nto relea
s
e-2018
commit
|
commitdiff
|
tree
2017-12-19
Mark
Abr
a
ha
m
Third beta release of 2018
commit
|
commitdiff
|
tree
2017-12-19
Mar
k
Abraham
Fix table tests
a
n
d improve tabl
e
constr
u
ction
commit
|
commitdiff
|
tree
2017-12-19
Berk Hess
Make ov
e
r
subscription warnin
g
consi
s
tent
commit
|
commitdiff
|
tree
2017-12-19
Carsten Kutzner
F
ix el
e
ctric field
.
mdp documentation
commit
|
commitdiff
|
tree
2017-12-19
E
rik Lindahl
Use reduced default tol
e
rances fo
r
tpx comparison
commit
|
commitdiff
|
tree
2017-12-18
Ro
l
and S
c
hulz
Fix cmake error
w
ith emacs l
o
ck files in plac
e
commit
|
commitdiff
|
tree
2017-12-17
Rol
a
nd Schulz
Change avx_12
8
_fma
b
uild to double
commit
|
commitdiff
|
tree
2017-12-17
Roland S
c
hulz
S
u
pport
S
im
d
4N for SimdRe
a
lWidth
<
4
commit
|
commitdiff
|
tree
2017-12-14
E
rik Lindahl
Fix PBC error in gmx_sp
a
tial
commit
|
commitdiff
|
tree
2017-12-14
Mark
Abraham
Merge "Merg
e
br
a
n
ch release-2
0
1
6 into release-2018
.
.
.
commit
|
commitdiff
|
tree
2017-12-12
Erik
L
ind
a
hl
Di
s
allow ascii formats for gmx trj
c
at
commit
|
commitdiff
|
tree
2017-12-12
Mark Abraham
Improve grompp missi
n
g
-
parameters error mes
s
a
g
e
commit
|
commitdiff
|
tree
2017-12-12
Mark A
b
raham
Me
r
g
e
branch release-2016 into release-2018
commit
|
commitdiff
|
tree
2017-12-11
Mark Ab
r
aham
S
e
cond beta relea
s
e of 2
0
1
8
commit
|
commitdiff
|
tree
2017-12-11
Erik Lindahl
R
emo
v
e duplicated
l
ines
f
rom OPLS ffbonded
.
itp
commit
|
commitdiff
|
tree
2017-12-11
Rolan
d
Schulz
Replace intrins
i
c
with inli
n
e asm f
o
r AVX512 unit te
s
t
commit
|
commitdiff
|
tree
2017-12-11
Erik Lindahl
Don't warn about NVML
c
l
o
c
ks that
a
re at max
commit
|
commitdiff
|
tree
2017-12-11
Berk Hess
Add grompp no
t
e for PR pcoupl
e
+ positi
o
n restraints
commit
|
commitdiff
|
tree
2017-12-10
Erik
L
indahl
R
e
vert "Disable default-
o
n NVML
support in
CMake"
commit
|
commitdiff
|
tree
2017-12-07
Erik Lindahl
Adde
d
cool quote f
r
om Viveca's
defe
n
se
commit
|
commitdiff
|
tree
2017-12-07
R
o
land Sc
h
ulz
Fix AW
H
test accuracy
commit
|
commitdiff
|
tree
2017-12-07
Berk Hess
Choose faster
nbnxn
S
IM
D
kernels on AMD
Z
e
n
commit
|
commitdiff
|
tree
2017-12-07
Roland Sc
h
ulz
Fix exp test
for ICC in doub
l
e
commit
|
commitdiff
|
tree
2017-12-07
Rolan
d
S
ch
u
l
z
F
i
x
R
e
lW
i
thAssert w
i
th
IC
C
commit
|
commitdiff
|
tree
2017-12-07
Aleksei Iupinov
R
e
laxed prec
i
s
i
on in spline
interpolation
t
est
s
commit
|
commitdiff
|
tree
2017-12-06
Szilárd Páll
Implement a
l
ternating GPU
wait
commit
|
commitdiff
|
tree
2017-12-05
A
l
e
k
sei Iupinov
Do not accept
u
n
support
e
d combination
"
-
p
me cpu -pmefft
.
.
.
commit
|
commitdiff
|
tree
2017-12-05
Rolan
d
Schulz
F
ix ArrayRef<
S
i
m
dDInt32> for SS
E
/
AVX128
commit
|
commitdiff
|
tree
2017-12-05
Ma
r
k
A
braham
Update testing to include cm
a
ke 3
.
10
.
0
commit
|
commitdiff
|
tree
2017-12-05
Magnus Lu
n
dbo
r
g
SIMD accelerated U
r
ey-Bradley
commit
|
commitdiff
|
tree
2017-12-05
Berk Hess
F
ix DD exact continuation bu
g
commit
|
commitdiff
|
tree
2017-12-04
Mar
k
Abraham
Fi
x
free_gp
u
commit
|
commitdiff
|
tree
2017-12-04
Mark
A
braham
Merge branch re
l
ease-2
0
16 i
n
to rele
a
se-
2
0
18
commit
|
commitdiff
|
tree
2017-12-04
Ber
k
H
ess
Update mdrun
s
ignal help
text
commit
|
commitdiff
|
tree
2017-12-04
B
e
rk He
s
s
Only sto
p
at nstlist steps with -reprod
commit
|
commitdiff
|
tree
2017-12-04
Erik Li
n
dahl
Fix compilation issues for AVX-512
commit
|
commitdiff
|
tree
2017-11-28
Mark
Abr
a
h
a
m
GRO
M
ACS 201
8
first beta r
e
lease
commit
|
commitdiff
|
tree
2017-11-28
Berk Hess
Refactor nbnxn exclus
i
on
setting
commit
|
commitdiff
|
tree
2017-11-28
Erik Lindahl
Improve st
a
tus messages for SIMD che
c
ks
commit
|
commitdiff
|
tree
2017-11-27
Szilárd Páll
T
i
m
e F
F
T
/
gather in mixed mode
commit
|
commitdiff
|
tree
2017-11-27
Aleksei Iup
i
nov
Disable f
a
i
l
ing sep
a
rate PME rank
tests
commit
|
commitdiff
|
tree
2017-11-27
Paul Bauer
A
dd GPU tas
k
informati
o
n to user-guide
commit
|
commitdiff
|
tree
2017-11-24
Aleksei Iu
p
i
n
ov
Ena
b
le separa
t
e PME GPU
rank
commit
|
commitdiff
|
tree
2017-11-24
Aleksei I
u
pin
o
v
Activate
m
i
xed
m
ode of
PME
on
GP
U
commit
|
commitdiff
|
tree
2017-11-24
Szilárd P
á
ll
Add GPU shari
n
g post-su
b
mit config
commit
|
commitdiff
|
tree
2017-11-24
Mark Ab
r
aham
Update developer g
u
id
e
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraham
Activate
P
ME
o
n GPUs
commit
|
commitdiff
|
tree
2017-11-24
Alekse
i
I
upin
o
v
Rem
o
ve outdated (already implemented) pi
n
ning
TODO
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraham
Add PM
E
in
t
egration test
commit
|
commitdiff
|
tree
2017-11-24
Mar
k
Abraham
Extend task assignm
e
nt code
commit
|
commitdiff
|
tree
2017-11-24
Aleksei Iupinov
M
e
n
tion gmx_inst
a
l
l_
h
eader
s
() in the developer
ma
n
ual
commit
|
commitdiff
|
tree
2017-11-24
Aleksei Iupino
v
Make F
F
T real-space grid use CUDA pinning for
mixed
.
.
.
commit
|
commitdiff
|
tree
next