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Change image conversion to only be build once
2018-02-08
Mark Abraham
Merge
"
Merge bran
c
h release-2016
int
o
r
ele
a
se-2018
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merge branch
release-2
0
1
6
into releas
e
-2018
commit
|
commitdiff
|
tree
2018-02-08
Alek
s
ei Iupinov
Enable debug FP
e
x
ceptions without TPI, not
with TPI
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merge "Merge branch 'release-2018'
into master"
commit
|
commitdiff
|
tree
2018-02-06
M
a
rk Abraham
P
revent l
o
g file ener
g
y av
e
rage
p
rinting divi
d
i
n
g by
.
.
.
commit
|
commitdiff
|
tree
2018-02-02
Aleksei Iup
i
nov
Don't print
impos
s
ibl
e
C
U
D
A version numbe
r
s in abse
n
c
e
.
.
.
commit
|
commitdiff
|
tree
2018-02-01
Paul
Bauer
Add information
for n2t file f
o
rmat
commit
|
commitdiff
|
tree
2018-01-27
Mark Abraham
Remove
u
nu
s
ed declaration
commit
|
commitdiff
|
tree
2018-01-25
Mark
Abraham
Remove unused fields of
t
_
c
o
mmrec
commit
|
commitdiff
|
tree
2018-01-25
Mark Ab
r
ah
a
m
Reduced
i
ncludes of common
h
e
ad
e
r
s
in headers
commit
|
commitdiff
|
tree
2018-01-25
Mark Abr
a
ham
R
emoved mdrun -multi
commit
|
commitdiff
|
tree
2018-01-24
Mark
Abraham
Chang
e
mul
t
i-sim
tests to use -multi
d
i
r
commit
|
commitdiff
|
tree
2018-01-24
Mark
Abr
a
h
a
m
Re
m
ove
gmx_inline
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Teach inc
l
ude
sorter
t
o
ignore cmake-test files
commit
|
commitdiff
|
tree
2018-01-24
M
a
r
k Abraha
m
Move Windows icc config to post-subm
i
t
t
e
st
i
n
g
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Replac
e
gmx_bool with bool in bitmask funct
i
o
n
s
commit
|
commitdiff
|
tree
2018-01-23
Mark Abr
a
ham
Remove suppor
t
for
i
m
plicit solv
a
tion
commit
|
commitdiff
|
tree
2018-01-23
M
ark Abraham
R
e
move t
o
polog
y
support for implicit solvation
commit
|
commitdiff
|
tree
2018-01-23
Aleksei Iup
i
n
ov
Test PME
CPU/GPU with wall
s
and box
scaling
commit
|
commitdiff
|
tree
2018-01-23
Aleksei
Iupin
o
v
Wrap the PME testing l
o
op in a method for extensibil
i
t
y
commit
|
commitdiff
|
tree
2018-01-23
Ma
r
k Abraham
Pre
l
iminary cleanup
befo
r
e
removing ifd
e
f
cplusplu
s
commit
|
commitdiff
|
tree
2018-01-19
A
leksei Iupinov
Add a
d
e
ath test for the
dupl
i
cate inputrec keys checking
commit
|
commitdiff
|
tree
2018-01-19
Mark Abraham
Merge "Merge bran
c
h 'rele
a
se-2018
'
into
m
aster"
commit
|
commitdiff
|
tree
2018-01-19
Aleksei Iupin
o
v
Rename class Bia
s
Rea
d
er
to struct BiasOut
p
utS
e
t
u
p
commit
|
commitdiff
|
tree
2018-01-19
Ma
r
k
A
b
ra
h
am
Add d
e
v-guide docs
for automatic update of re
g
re
s
siontests
commit
|
commitdiff
|
tree
2018-01-19
Aleksei
Iupinov
Ma
k
e
the refere
n
ce data variables local in GetIrT
e
st
commit
|
commitdiff
|
tree
2018-01-19
Mark Abraham
Fixes
f
or iss
u
es found by clan
g
6
commit
|
commitdiff
|
tree
2018-01-18
Mark
A
br
a
ha
m
Remove support
f
o
r
BlueGene
commit
|
commitdiff
|
tree
2018-01-18
Berk Hess
Fi
x
COMM remova
l
on part
o
f
t
he system
commit
|
commitdiff
|
tree
2018-01-18
Paul Bauer
Ad
d
con
t
ributi
o
n i
n
formatio
n
to webpa
g
e
commit
|
commitdiff
|
tree
2018-01-17
Aleksei
Iup
i
nov
Fix bo
x
scaling in PME mixed mode
commit
|
commitdiff
|
tree
2018-01-17
Ber
k
Hess
Re-enable
GPU
w
ith wa
l
ls
and 1 energy gro
u
p
commit
|
commitdiff
|
tree
2018-01-16
Mark
Abraham
Merge "
M
erge release
-
2018 into m
a
ster"
commit
|
commitdiff
|
tree
2018-01-16
Rola
n
d Sch
u
lz
Merge
release-2018
i
nto m
a
ster
commit
|
commitdiff
|
tree
2018-01-16
Berk He
s
s
Avoid m
d
run
ec
h
o
i
ng
"N
o
op
t
ion -mul
t
i"
commit
|
commitdiff
|
tree
2018-01-11
Mar
k
Abraham
B
u
mped version fo
r
next patch release
commit
|
commitdiff
|
tree
2018-01-11
Mar
k
Abraham
Versi
o
n
2018
commit
|
commitdiff
|
tree
2018-01-11
Mark
A
bra
h
am
Announce in
user log
f
iles tha
t
features
are deprecated
.
commit
|
commitdiff
|
tree
2018-01-11
R
o
land Schulz
F
ix GM
X
_ENA
B
LE_AVX5
1
2
_
TES
T
S being internal
commit
|
commitdiff
|
tree
2018-01-10
Mark Ab
r
aham
F
i
x automated GPU I
D
ass
i
g
n
ment
commit
|
commitdiff
|
tree
2018-01-10
Sz
i
lárd P
á
ll
User gui
d
e
updates to GPU section
commit
|
commitdiff
|
tree
2018-01-10
Szilár
d
Pál
l
Rel
e
ase not
e
s tw
e
aks
commit
|
commitdiff
|
tree
2018-01-10
M
a
rk Abr
a
ham
Add release note
s
t
o
so
u
rce repo
commit
|
commitdiff
|
tree
2018-01-10
E
r
ik Linda
h
l
Impro
v
e
pdb
2
g
mx f
o
r
nonstandard
r
esidue types
commit
|
commitdiff
|
tree
2018-01-10
Szilárd Páll
I
n
stall
guide
u
pdat
e
s
commit
|
commitdiff
|
tree
2018-01-10
Sz
i
lárd Páll
Environ
m
e
nt variable
d
o
cs mainten
a
nce
commit
|
commitdiff
|
tree
2018-01-10
A
le
k
sei Iupinov
D
o
not print
P
ME coun
t
er breakdown if it's empty
commit
|
commitdiff
|
tree
2018-01-10
Mark Abraha
m
Handle errone
o
us com
m
and li
n
e
args better
commit
|
commitdiff
|
tree
2018-01-10
Er
i
k
L
indahl
C
lari
f
ied gm
x
rmsf documentation
commit
|
commitdiff
|
tree
2018-01-09
Mark A
b
raham
Cl
e
an
u
p
u
s
er guide for release
commit
|
commitdiff
|
tree
2018-01-09
Mark Abraham
Merge branch release-
2
016 into release-2018
commit
|
commitdiff
|
tree
2018-01-09
B
e
r
k H
e
ss
D
o not
turn on DLB at replica excha
n
g
e
commit
|
commitdiff
|
tree
2018-01-04
Mark Abraham
Merge br
a
nc
h
r
el
e
ase-20
1
8
commit
|
commitdiff
|
tree
2018-01-04
Erik
L
indahl
Implem
e
nt cha
n
ges for C
M
a
k
e
po
l
icy 0068
commit
|
commitdiff
|
tree
2018-01-04
Mark Abrah
a
m
Add test c
o
nfig
o
f GPU build on slave without GPU
commit
|
commitdiff
|
tree
2018-01-04
P
aul Bauer
Fix gmx msd wh
e
n
using COM removal
and molecules
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Fix index
e
rr
o
r
i
n gmx chi
commit
|
commitdiff
|
tree
2018-01-03
P
a
ul
B
auer
Corr
e
ct dihedral re
s
traint
s
ection in Manual
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
A
v
o
id F
T
Z triggerin
g
simd tes
t
failures
commit
|
commitdiff
|
tree
2018-01-02
E
rik Lindahl
Fix O
p
enCL compiles on Mac OS
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Improve manual
f
r
om c
o
mments by Ga
n
g Li
u
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Make
i
t exp
l
icit that time units
apply
to begin/end
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
Erik
L
ind
a
hl
Don
'
t require matchi
n
g names b
e
tween rtp and
t
db
files
commit
|
commitdiff
|
tree
2018-01-02
E
rik Linda
h
l
Don't write reference pull group
0
to log
commit
|
commitdiff
|
tree
2017-12-30
Mark
Abraham
Fi
r
s
t release candida
t
e for versio
n
2018
commit
|
commitdiff
|
tree
2017-12-26
Eri
k
Lindahl
F
i
x
builds on ARM
&
c
lari
f
y
(ARM) GPU
s
u
ppo
r
t
commit
|
commitdiff
|
tree
2017-12-22
Mark A
b
raham
Mer
g
e branch
release-
2
016 in
t
o r
e
l
ease-2018
commit
|
commitdiff
|
tree
2017-12-21
Ma
r
k Abr
a
ham
Me
r
ge
b
ranc
h
release-5-1 into r
e
lease-2016
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Bump minor version fo
r
theo
r
etical new
r
elease
commit
|
commitdiff
|
tree
2017-12-21
Pascal Merz
Documentat
i
on
and fixes for physi
c
al validat
i
on
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Upd
a
t
e
double-precis
i
on te
s
t
configur
a
t
ions
commit
|
commitdiff
|
tree
2017-12-21
Roland Sc
h
u
l
z
Up
d
a
te ch
e
c
k
s for B
u
i
l
dOwnFFT
commit
|
commitdiff
|
tree
2017-12-20
Mark Abraham
Use
n
ew
d
efaul
t
Rea
l
Tolerance
(
) to sta
b
i
l
i
se some tests
commit
|
commitdiff
|
tree
2017-12-20
Mark Abraham
Merge "Merge
br
a
nc
h
release-201
6
in
t
o release-201
8
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Mar
k
Abraha
m
M
e
rge branch
r
elease
-
2016 into r
e
lease-20
1
8
commit
|
commitdiff
|
tree
2017-12-19
Mark Abr
a
ham
Third beta re
l
e
a
s
e
o
f 2018
commit
|
commitdiff
|
tree
2017-12-19
Mark Abraham
F
i
x
table tests and
i
mprov
e
table
c
onst
r
u
cti
o
n
commit
|
commitdiff
|
tree
2017-12-19
Berk Hess
Make
o
versubscription warning consistent
commit
|
commitdiff
|
tree
2017-12-19
Ca
r
sten Kutzner
Fix
e
lectric field
.
mdp
d
oc
u
mentatio
n
commit
|
commitdiff
|
tree
2017-12-19
Erik Lindahl
Use redu
c
ed default toler
a
nce
s
for tpx compar
i
s
on
commit
|
commitdiff
|
tree
2017-12-18
R
oland S
c
hul
z
F
ix cmake error
w
i
th
emacs lock files in p
l
ace
commit
|
commitdiff
|
tree
2017-12-17
Roland Schulz
Change avx_128_fma build
t
o doub
l
e
commit
|
commitdiff
|
tree
2017-12-17
Rol
a
nd Sch
u
lz
Support S
i
md
4
N f
o
r SimdRea
l
Width<4
commit
|
commitdiff
|
tree
2017-12-14
Eri
k
Lindahl
Fix PBC
e
rror in gmx_spatia
l
commit
|
commitdiff
|
tree
2017-12-14
Mark A
b
raham
Merg
e
"
M
er
g
e bra
n
ch rel
e
ase
-
2
0
16 into release-2018
.
.
.
commit
|
commitdiff
|
tree
2017-12-12
Erik
L
i
ndahl
Disal
l
ow
ascii forma
t
s
f
or gmx
t
rjcat
commit
|
commitdiff
|
tree
2017-12-12
Mark Abraham
Improve gromp
p
missing-parameter
s
error message
commit
|
commitdiff
|
tree
2017-12-12
Mar
k
Ab
r
aha
m
Mer
g
e branch
re
l
ease-2016 int
o
r
e
lease-20
1
8
commit
|
commitdiff
|
tree
2017-12-11
Mark
A
braham
Second beta
release of 20
1
8
commit
|
commitdiff
|
tree
2017-12-11
Erik Lind
a
hl
Remove
duplica
t
ed l
i
nes
f
rom O
P
L
S
ffbonded
.
itp
commit
|
commitdiff
|
tree
2017-12-11
Roland
Schulz
Rep
l
ace i
n
tri
n
s
i
c
with inline asm for AVX512 unit test
commit
|
commitdiff
|
tree
2017-12-11
Erik Lind
a
hl
Don't
warn about NVM
L
clo
c
ks that are at max
commit
|
commitdiff
|
tree
2017-12-11
Berk Hess
Add grompp
n
ote
for PR
pcoup
l
e + position r
e
strain
t
s
commit
|
commitdiff
|
tree
2017-12-10
Erik Lindahl
Re
v
ert "Disabl
e
default-on NVML suppor
t
in CMake"
commit
|
commitdiff
|
tree
2017-12-07
Erik Lind
a
hl
Added c
o
ol quote fr
o
m Viveca'
s
d
e
fense
commit
|
commitdiff
|
tree
2017-12-07
R
o
land Schulz
Fix A
W
H test accuracy
commit
|
commitdiff
|
tree
2017-12-07
Berk Hess
Choose
faste
r
nbn
x
n SIMD kern
e
ls on AMD Zen
commit
|
commitdiff
|
tree
2017-12-07
Roland Schulz
Fix
e
x
p
test for ICC in double
commit
|
commitdiff
|
tree
2017-12-07
Roland Schu
l
z
Fix RelWithAssert wi
t
h
I
C
C
commit
|
commitdiff
|
tree
2017-12-07
Al
e
ksei Iupinov
Re
l
axed precision in spl
i
n
e
i
n
terp
o
la
t
io
n
tests
commit
|
commitdiff
|
tree
next