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Remove unused function declarations in update.h
2018-12-27
Kevin Boyd
Remove unused function
declaratio
n
s in update
.
h
commit
|
commitdiff
|
tree
2018-12-11
Pau
l
Bauer
Pr
o
perly c
h
eck for MSVC in build script
commit
|
commitdiff
|
tree
2018-12-11
S
z
il
á
rd Páll
T
w
eak
t
h
e bonded
G
PU energy copy/wait operations
commit
|
commitdiff
|
tree
2018-12-11
B
e
rk Hess
Fix update groups
w
ith 2
D
/
3D
DLB
commit
|
commitdiff
|
tree
2018-12-11
Berk Hess
Make large PME
g
rids wo
r
k on
GPU
commit
|
commitdiff
|
tree
2018-12-11
Be
r
k
H
ess
Docu
m
ent md
r
un mdp option modificati
o
n
commit
|
commitdiff
|
tree
2018-12-10
P
ascal Merz
F
a
ilproof signa
l
conversion
commit
|
commitdiff
|
tree
2018-12-10
Paul Baue
r
Make release n
o
tes html only
commit
|
commitdiff
|
tree
2018-12-10
Paul Bau
e
r
Change toctre
e
dep
t
h
in PDF manual
commit
|
commitdiff
|
tree
2018-12-09
Mark Abr
a
ham
Fix POWER8
and POWER9 build
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
More f
i
xes for
ImageMagick test script
commit
|
commitdiff
|
tree
2018-11-29
Ma
g
nus Lundbor
g
Make pul
l
with CO
M
from pre
v
ious step w
o
rk
with MPI
commit
|
commitdiff
|
tree
2018-11-29
M
a
r
k
Abraham
Rem
o
ved
erron
o
us manua
l
variable handling
commit
|
commitdiff
|
tree
2018-11-29
P
au
l
Bauer
F
ix reference
m
an
u
al image siz
e
s
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
Fix
r
efer
e
nce man
u
a
l
doc buil
d
commit
|
commitdiff
|
tree
2018-11-28
P
a
ul Bauer
F
i
x gc
c
-8 warnings
commit
|
commitdiff
|
tree
2018-11-28
Mark
A
brah
a
m
Introduce Gp
u
Bonded
commit
|
commitdiff
|
tree
2018-11-27
Sz
i
l
á
r
d
Páll
Add ARMPL support to
a
dmi
n
script
commit
|
commitdiff
|
tree
2018-11-27
Szilárd Páll
Add twea
k
s to support
AR
M
PL for FFTs
commit
|
commitdiff
|
tree
2018-11-26
P
aul Ba
u
er
Fix newline printing in -v ou
t
p
ut
commit
|
commitdiff
|
tree
2018-11-22
Mark Abra
h
am
Mer
g
e "Merge branch 'rel
e
a
s
e-
2
019'"
commit
|
commitdiff
|
tree
2018-11-20
M
a
rk Abraham
Partial
r
evert o
f
"Fix inefficient s
h
e
l
l
minim
i
zat
i
o
n"
commit
|
commitdiff
|
tree
2018-11-20
Mark Abra
h
am
Merge "Mer
g
e
relea
s
e-2019 into
m
a
s
ter"
commit
|
commitdiff
|
tree
2018-11-15
Paul B
a
uer
Refine FindSphinx
commit
|
commitdiff
|
tree
2018-11-15
M
.
Eric Irrgan
g
Note GMX_ENABLE_CCAC
H
E in build
s
ystem docs
.
commit
|
commitdiff
|
tree
2018-11-15
M
a
rk
A
b
r
ah
a
m
Fix
check
p
oint rest
a
rt of tp
r
with infi
n
ite step count
commit
|
commitdiff
|
tree
2018-11-15
Paul Bauer
Rework GMXAPI tests
commit
|
commitdiff
|
tree
2018-11-15
M
ark
A
braham
R
e
lax ar
b
itrary tol
e
rance on rer
u
n test
commit
|
commitdiff
|
tree
2018-11-14
Mark A
b
r
a
ham
Fi
x
OpenCL mdr
u
n f
r
o
m ins
t
alled
p
ath
commit
|
commitdiff
|
tree
2018-11-11
Viacheslav Bo
l
nykh
Fixing se
g
fault in
p
arallel MiMiC
QM
/
MM runs
commit
|
commitdiff
|
tree
2018-11-11
David van der S
p
o
e
l
Fix e
n
tropy ca
l
cul
a
tion
i
n gmx
a
naei
g
commit
|
commitdiff
|
tree
2018-11-09
Dav
i
d van de
r
Spoel
Chan
g
e get_atom
_
index
to
a
llow multiple m
o
lec
u
les
.
commit
|
commitdiff
|
tree
2018-11-08
Paul Ba
u
e
r
Issu
e
fatal error if checkpoint does not suit the
.
tpr
commit
|
commitdiff
|
tree
2018-11-08
M
ark Abraham
Pra
g
ma
wa
r
n
ing s
u
ppressins
f
or icc
+
wind
o
ws
commit
|
commitdiff
|
tree
2018-11-07
Pau
l
Bauer
Mark
n
ew c
m
ake variables advanced
commit
|
commitdiff
|
tree
2018-11-07
Szilárd Páll
E
l
iminate macro
t
h
a
t
expands to variable i
n
PME GP
U
commit
|
commitdiff
|
tree
2018-11-07
Szi
l
árd Páll
Ensur
e
minimum ex
e
c
w
idth of t
h
e PME OpenCL kernel
s
commit
|
commitdiff
|
tree
2018-11-07
Paul
B
a
uer
Ad
d
gl
o
b
al directo
r
y for simula
t
ion test inputs
commit
|
commitdiff
|
tree
2018-11-06
Paul Ba
u
er
Fix wrong branch fo
r
regressiontests
commit
|
commitdiff
|
tree
2018-11-05
Mark Abr
a
ham
Make
PME OpenCL
ena
b
led
o
nly for AMD
d
evic
e
s
commit
|
commitdiff
|
tree
2018-11-05
Paul Bauer
M
a
k
e
QM/MM
code alwa
y
s compil
e
commit
|
commitdiff
|
tree
2018-11-05
Alexey Shvetsov
Disable -Wn
o
-missing-
p
r
otot
y
pes
commit
|
commitdiff
|
tree
2018-11-05
Pau
l
Bauer
Give more info w
h
en trying
to buil
d
m
anual
commit
|
commitdiff
|
tree
2018-11-01
Mark Abraha
m
Disable ccache by default
commit
|
commitdiff
|
tree
2018-10-31
B
erk
Hess
Limit a
u
to
a
s
s
ignmen
t
of bondeds to GPUs
commit
|
commitdiff
|
tree
2018-10-31
J
o
nathan Vince
n
t
Add CUDA bonded kernels
commit
|
commitdiff
|
tree
2018-10-31
Berk He
s
s
Wor
k
aroun
d
expanded ensemble issues
commit
|
commitdiff
|
tree
2018-10-31
Ber
k
Hess
Correc
t
VV integ
r
ator nstcalcenergy use
commit
|
commitdiff
|
tree
2018-10-30
Mark Abraham
Improve ccache imp
l
ementation
commit
|
commitdiff
|
tree
2018-10-30
Paul Bauer
Cha
n
ge Tabl
e
of c
o
ntents de
p
th
commit
|
commitdiff
|
tree
2018-10-30
M
a
rk Abraham
Ren
a
m
e
t
o
GMX_OPEN
C
L
_NB
_
CLUSTER_SIZE
commit
|
commitdiff
|
tree
2018-10-26
Mark
A
braham
Merge "Merge bra
n
c
h
r
e
lea
s
e-2018
i
nto release-2
0
19
.
.
.
commit
|
commitdiff
|
tree
2018-10-26
Mark Abraham
Merg
e
b
ranch release
-
2018 into rel
e
ase-
2
019
commit
|
commitdiff
|
tree
2018-10-26
B
e
rk
Hess
Add
m
issing
m
a
ss te
r
m
to deltaH
commit
|
commitdiff
|
tree
2018-10-25
Ma
r
k
A
braha
m
Introduce ArrayRef
W
i
thPadding
commit
|
commitdiff
|
tree
2018-10-25
Paul
Ba
u
e
r
Change doc
build
without image
co
n
version
commit
|
commitdiff
|
tree
2018-10-24
Paul
Ba
u
e
r
F
ix MPI w/o MPI_IN_PLACE
commit
|
commitdiff
|
tree
2018-10-22
Paul Bauer
P
repare
m
aster for 2020
commit
|
commitdiff
|
tree
2018-10-21
Berk
Hess
Fix mdrun start/end time print
commit
|
commitdiff
|
tree
2018-10-19
M
.
E
r
i
c
Ir
r
gang
Documentation bug in g
m
xa
p
i/conte
x
t
.
h
commit
|
commitdiff
|
tree
2018-10-18
Berk
H
e
ss
Add env
.
var
.
to di
s
able
u
pdat
e
g
r
oups
commit
|
commitdiff
|
tree
2018-10-16
Mark Abraham
Elimin
a
t
ed t
_
ifunc from
t
_inte
r
a
ct
i
on_function
commit
|
commitdiff
|
tree
2018-10-16
Magnus Lundb
o
rg
Mov
e
g
m
x_ffpara
m
s_t to force
f
ieldpara
m
ete
r
s
commit
|
commitdiff
|
tree
2018-10-16
M
a
rk Abr
a
h
a
m
Task assig
n
m
e
nt for bonded inte
r
actions on CUDA G
P
U
s
commit
|
commitdiff
|
tree
2018-10-16
Mark Abraham
Fix compil
e
r issues
commit
|
commitdiff
|
tree
2018-10-16
Mark Abraham
Remove
d
su
p
port for
NVID
I
A CC 2
.
x
d
evices (c
o
dename
.
.
.
commit
|
commitdiff
|
tree
2018-10-15
Ma
r
k Abr
a
ha
m
Create
Exclusi
o
nB
l
ock
s
commit
|
commitdiff
|
tree
2018-10-15
Mark Abraham
D
e
-
duplicating mdr
u
n
setu
p
commit
|
commitdiff
|
tree
2018-10-15
Magnus
L
undbo
r
g
Enable
ou
t
put of
a
ve
r
a
g
e pull force and positions
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
E
ric I
r
rgang
Resolve so
m
e linter warnings
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric Irrgang
Test signalin
g
fa
c
ility through se
s
sion
r
esources
.
commit
|
commitdiff
|
tree
2018-10-14
Szilárd Pál
l
Modernize Op
e
nCL
memory
a
llocation flags
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eri
c
Ir
r
gang
C
l
ean up gmx
a
pi testsup
p
ort out
p
u
t
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric
I
rrgang
g
m
xapi::Usag
e
Err
o
r
commit
|
commitdiff
|
tree
2018-10-14
M
.
E
r
ic
Irrgang
Allow API access to
sim
u
lati
o
n
signa
l
s
.
commit
|
commitdiff
|
tree
2018-10-13
A
l
eksei Iupin
o
v
Add and
e
nab
l
e PME OpenC
L
commit
|
commitdiff
|
tree
2018-10-12
M
.
E
r
i
c Irrgang
Add API for adding MDModules /
Restraint
s
.
commit
|
commitdiff
|
tree
2018-10-12
Berk
H
ess
Implement
a
s
signing bond
e
d
s to t
h
e GPU
commit
|
commitdiff
|
tree
2018-10-12
M
.
Eric
I
rrgang
Add
r
e
st
r
a
i
n
ts
framework
.
commit
|
commitdiff
|
tree
2018-10-12
Viaches
l
av Bolnykh
Impl
e
m
ented QM/MM workflow inside core GROMACS
commit
|
commitdiff
|
tree
2018-10-12
M
ark Abraham
E
x
clude gmxapi
s
o
u
r
c
e fil
e
s fr
o
m incl
u
de
s
orting
commit
|
commitdiff
|
tree
2018-10-11
Dav
i
d van der
S
poel
Reinstate
d
quasiharmonic ent
r
opy calculation in gmx
.
.
.
commit
|
commitdiff
|
tree
2018-10-11
M
.
Er
i
c Irr
g
ang
Add
gmxapi::Session
.
commit
|
commitdiff
|
tree
2018-10-11
Ma
r
k
Abraha
m
Fix PaddedVector
issu
e
s
commit
|
commitdiff
|
tree
2018-10-11
Paul Bauer
Ad
d
short s
e
cur
i
t
y
notice
commit
|
commitdiff
|
tree
2018-10-10
P
a
ul Bauer
Incl
u
de doi strin
g
s from zen
o
do during re
l
ease
commit
|
commitdiff
|
tree
2018-10-10
M
.
Eric Irrgang
gmxapi expects position indepe
n
dent code
.
commit
|
commitdiff
|
tree
2018-10-10
Szil
á
rd
P
áll
S
w
ap custom O
p
enCL memset kernel for
c
lEnqueu
e
FillBuffer
commit
|
commitdiff
|
tree
2018-10-09
S
z
i
l
ár
d
P
á
ll
Update regressi
o
n
t
est ref to dow
n
load
commit
|
commitdiff
|
tree
2018-10-09
Viacheslav Boln
y
kh
Implemented chang
e
s to p
r
e
processor
t
o wo
r
k with Mi
M
iC
.
.
.
commit
|
commitdiff
|
tree
2018-10-09
Mar
k
Abraham
Fix DomdecOpti
o
ns defa
u
lt
commit
|
commitdiff
|
tree
2018-10-09
R
o
land Schulz
F
i
x
MSAN errors
commit
|
commitdiff
|
tree
2018-10-08
Berk Hess
Enable
updat
e
groups
commit
|
commitdiff
|
tree
2018-10-08
Szilárd Pá
l
l
Tweak FindF
F
TW API checks
commit
|
commitdiff
|
tree
2018-10-08
Szil
á
rd Páll
Fix
c
lang-6 w
a
rnings
commit
|
commitdiff
|
tree
2018-10-08
Roland Schulz
O
C
L: Add const
t
o fu
n
ction
a
rgume
n
ts
commit
|
commitdiff
|
tree
2018-10-08
Roland
Schulz
Add
OCL kernel target
commit
|
commitdiff
|
tree
2018-10-08
Mark Abraham
Disable F
P
E
explicitly for TPI force calculation
commit
|
commitdiff
|
tree
2018-10-08
Szilárd Pá
l
l
Replace some
NULL wi
t
h nu
l
lptr
i
n CUD
A
code
commit
|
commitdiff
|
tree
2018-10-08
Mark A
b
raham
Implement PaddedV
e
ctor
commit
|
commitdiff
|
tree
next