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Fix 1D-1pulse support
2019-09-23
M
a
rk Abraham
Fix 1
D
-
1puls
e
support
commit
|
commitdiff
|
tree
2019-09-20
Mark Ab
r
aham
R
e
f
a
ctor to create a GpuTaskAssignments object
commit
|
commitdiff
|
tree
2019-09-19
M
ark
A
braham
Use
GPU halo
e
xc
h
a
nge only
w
hen co
m
patible DD is availab
l
e
commit
|
commitdiff
|
tree
2019-09-19
Mar
k
Abraha
m
Furt
h
e
r impr
o
v
e
getDDGridSetup
commit
|
commitdiff
|
tree
2019-09-16
M
ark Abraham
Av
o
id sh
o
rt
-
ran
g
e GPU operations with n
o
work
commit
|
commitdiff
|
tree
2019-09-12
Mark Abraham
Disa
b
le
report-methods en
d
-to-end te
s
t
commit
|
commitdiff
|
tree
2019-09-11
Ma
r
k Abraham
Make g
m
x_multisim_
t
a
C+
+
object
commit
|
commitdiff
|
tree
2019-09-11
Mark Abrah
a
m
Fix mult
i
-sim resta
r
t handling in corn
e
r
c
as
e
s
commit
|
commitdiff
|
tree
2019-09-10
Mark Abr
a
ham
A
v
oi
d
warni
n
g in
n
o
-
mpi
b
uild
commit
|
commitdiff
|
tree
2019-09-10
Mark Abraham
Use more RAII semantics with t_
c
o
m
mrec
commit
|
commitdiff
|
tree
2019-09-06
Mark Abraham
Clean up comm
r
ec u
n
i
f
ormly
commit
|
commitdiff
|
tree
2019-09-05
M
a
rk Abr
a
ham
Update mdr
u
n
t
est co
m
pa
r
ison infras
t
ructure
commit
|
commitdiff
|
tree
2019-09-03
Mark Abraham
S
implify energ
y
-file comparisons in tests
commit
|
commitdiff
|
tree
2019-09-02
Mark Abrah
a
m
Move
initialization of clFFT
commit
|
commitdiff
|
tree
2019-08-30
Mark Abraham
Fix build
matrices
commit
|
commitdiff
|
tree
2019-08-29
Mark Abrah
a
m
More quotes
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraham
Fix
integr
a
tion issues
commit
|
commitdiff
|
tree
2019-08-28
Mark
Abrah
a
m
Improved us
a
bility of grompp by re
j
e
c
ti
n
g
m
o
re i
n
valid
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
Mark Abr
a
h
a
m
A
dd integratio
n
tests for exact restar
t
s
commit
|
commitdiff
|
tree
2019-08-26
M
a
rk Abraha
m
Make FEP
r
erun
t
ests cover t
h
e int
e
nded l
a
mbda sp
a
c
e
commit
|
commitdiff
|
tree
2019-08-26
Mark Abraham
Converted a CUDA config
t
o use clang hos
t
-only comp
i
lation
commit
|
commitdiff
|
tree
2019-08-26
Ma
r
k
A
br
a
ham
Fix
p
a
irlist bug
commit
|
commitdiff
|
tree
2019-08-23
Mark Abraham
Update
c
lang-tidy to
clang
v
ersion
8
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
M
erge branch release-2019
commit
|
commitdiff
|
tree
2019-08-22
Ma
r
k
A
b
raham
Im
p
r
o
ve clang-analyzer
build time
commit
|
commitdiff
|
tree
2019-08-22
M
a
rk Abr
a
ham
Fix release
matrix
commit
|
commitdiff
|
tree
2019-08-21
Mark
Abraham
Impr
o
ve organ
i
zation of LINCS
r
e
p
orting
commit
|
commitdiff
|
tree
2019-08-20
Mark
Abraham
Apply clang-tidy-8 rea
d
ability-upp
e
rcase-liter
a
l-suffix
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Use potential-shift
as def
a
ult mo
d
ifier
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Reduc
e
c
osine a
c
celera
t
i
on q
u
antit
y
p
rope
r
ly
commit
|
commitdiff
|
tree
2019-08-20
Mark A
b
raham
F
i
x
issues for clang
-
ana
l
yzer-8
commit
|
commitdiff
|
tree
2019-08-19
Mark Abraham
Mode
r
nize t_matrix, t_mapping,
t_rgb
commit
|
commitdiff
|
tree
2019-08-19
Mark Abr
a
ham
M
odernize t_psdata
commit
|
commitdiff
|
tree
2019-08-16
Ma
r
k
A
bra
h
am
U
p
date tes
t
ing mat
r
ices and fix warnings
commit
|
commitdiff
|
tree
2019-08-16
Mark A
b
ra
h
am
Move k
e
yvaluetreewriter
code
commit
|
commitdiff
|
tree
2019-08-16
M
ark
Abraham
Stop nbnxm/grid
.
h
d
epe
n
ding on SIMD module
commit
|
commitdiff
|
tree
2019-08-15
Mark
A
braham
Remove
run-time
c
heck from calc_shifts
commit
|
commitdiff
|
tree
2019-08-14
Ma
r
k Abraham
Fi
x
v
v integrators
commit
|
commitdiff
|
tree
2019-08-13
M
ark Abraham
Remove workaro
u
nd for bugg
y
cmake
commit
|
commitdiff
|
tree
2019-08-13
Mark A
b
raham
Fix
i
cc 19 codege
n
i
s
sue
commit
|
commitdiff
|
tree
2019-08-12
M
a
rk Ab
r
aham
Quiet warning
commit
|
commitdiff
|
tree
2019-08-12
Mark Abraham
Fix
o
c
l_
k
e
r
nel target
commit
|
commitdiff
|
tree
2019-08-08
Mark A
b
raham
F
ix est
i
mate of t
h
e size of a
j
list
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Initialize gmx
_
e
kindata_t and t_vcm
p
rope
r
ly
commit
|
commitdiff
|
tree
2019-08-08
Mark Abr
a
ham
Stop
t
esting ICC on Windo
w
s
commit
|
commitdiff
|
tree
2019-08-06
M
a
rk
Abr
a
ham
Fix
for MSVC+CUDA
commit
|
commitdiff
|
tree
2019-08-05
Mark Abraham
Add
quote
commit
|
commitdiff
|
tree
2019-08-05
M
ark Abraham
Remove libgr
o
m
acs_gener
a
ted co
n
tributions from FindC
U
DA
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
M
ark Abra
h
am
Manage c
o
mpiler
flags a
n
d some include options per
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
M
a
rk Abraham
Improve
u
se
of object libraries in
l
i
bgromacs
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
Merge "Me
r
ge release-2019 into master"
commit
|
commitdiff
|
tree
2019-07-24
M
ark Abr
a
ham
Remove
tests of
mak
e
_un
i
que
commit
|
commitdiff
|
tree
2019-07-23
Mark Abr
a
ham
Update de
v
eloper guide
commit
|
commitdiff
|
tree
2019-07-16
Mark Abrah
a
m
Add
gpubufferops test matrix
commit
|
commitdiff
|
tree
2019-07-11
Mark Abraham
Fix pre-s
u
bmit build ma
t
rix and d
e
scription
commit
|
commitdiff
|
tree
2019-07-08
Mark
A
braham
Fix hwloc
a
n
d
sphinx det
e
cti
o
n
commit
|
commitdiff
|
tree
2019-07-08
Ma
r
k Abrah
a
m
Test speci
f
i
c
hwloc ver
s
ions
commit
|
commitdiff
|
tree
2019-07-05
Mark Abra
h
am
Improve
t
ests of index bloc
k
construction
commit
|
commitdiff
|
tree
2019-07-05
Mark Abraham
Mod
e
rn
i
ze FindHwloc
.
cmake
commit
|
commitdiff
|
tree
2019-07-04
Mar
k
Abraham
Further clang-ti
d
y-7 fix
commit
|
commitdiff
|
tree
2019-07-04
Mar
k
Abraham
Fix cl
a
ng-tidy-7
i
ssu
e
s
commit
|
commitdiff
|
tree
2019-07-03
Mar
k
A
braham
Reorde
r
o
p
t
i
o
ns
commit
|
commitdiff
|
tree
2019-07-02
Mark A
b
rah
a
m
Clarify
w
ording
of release notes
commit
|
commitdiff
|
tree
2019-06-18
M
ark Abraham
M
ove co
d
e handling mdr
u
n
-gpu_id t
o
taskassi
g
nment
.
.
.
commit
|
commitdiff
|
tree
2019-06-12
Mark Abra
h
am
Fix pygme
n
ts detection for sphinx for docs
b
u
i
ld
commit
|
commitdiff
|
tree
2019-06-11
Mark A
b
raham
Use
R
A
II
a
ppro
a
c
h
es
for hardwa
r
e infor
m
ation
d
etection
commit
|
commitdiff
|
tree
2019-06-11
Ma
r
k Abraham
Clean up m
u
lti
s
im, commun
i
ca
t
ion, a
n
d REMD co
d
e
commit
|
commitdiff
|
tree
2019-06-11
M
a
r
k Abr
a
ham
Initialize a
l
l of g
m
x_domdec_
c
omm_t
commit
|
commitdiff
|
tree
2019-05-24
Mark Abraham
Reorder code
b
efor
e
thread-
M
PI spa
w
ns threads
commit
|
commitdiff
|
tree
2019-05-23
M
a
rk
Abrah
a
m
Teach ArrayRefWithPadding to m
a
ke a cons
t
flavour
commit
|
commitdiff
|
tree
2019-05-23
Mark Abra
h
am
Revert "
F
i
x
ed
d
vdlambda
f
o
r SH
A
KE + FE"
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraham
Rewrite
s
tarti
n
g be
h
a
vior
commit
|
commitdiff
|
tree
2019-05-22
Ma
r
k Abraham
In
t
rod
u
ce tri-stat
e
e
n
ums
f
or
r
est
a
rts
commit
|
commitdiff
|
tree
2019-05-22
M
ark Ab
r
aham
Move functionality to mdrunuti
l
ity
commit
|
commitdiff
|
tree
2019-05-20
M
a
rk Abraham
Fix equation t
y
p
o
commit
|
commitdiff
|
tree
2019-05-14
M
ark
A
braham
U
pdate infrastructure nee
d
ed for restart r
e
write
commit
|
commitdiff
|
tree
2019-05-08
Mark Abraha
m
P
r
ovide
h
oo
k
for forks
o
f GROMACS to describ
e
t
hemselves
commit
|
commitdiff
|
tree
2019-05-07
Mark
Ab
r
ah
a
m
Provid
e
be
t
ter help
f
or using lib
c
++
commit
|
commitdiff
|
tree
2019-05-07
Mar
k
A
brah
a
m
Add an exa
m
p
le of u
s
ing an MPI
w
rapper compil
e
r
commit
|
commitdiff
|
tree
2019-05-06
Mark Abraham
I
mprove h
o
w md
r
un -noappend n
a
mes output fi
l
es
commit
|
commitdiff
|
tree
2019-05-03
Mark
Abraham
Mo
r
e tests f
o
r
h
ow m
d
r
un -c
p
i re
s
tarts h
a
ndl
e
files
commit
|
commitdiff
|
tree
2019-05-02
Mark Abraham
Enhance p
a
th search functi
o
ns
commit
|
commitdiff
|
tree
2019-04-30
Ma
r
k A
b
raham
Tes
t
the output
o
f
"gmx mdrun help"
commit
|
commitdiff
|
tree
2019-04-25
Mark Abraham
Update st
y
le gui
d
e about class enums
commit
|
commitdiff
|
tree
2019-04-23
Ma
r
k Abraham
Clari
f
y
pu
s
hing of interact
i
o
n
types
commit
|
commitdiff
|
tree
2019-04-23
Ma
r
k
Abraham
Updated clang
-Weverything checks to
c
l
a
ng-7
commit
|
commitdiff
|
tree
2019-04-18
M
a
rk Abraham
Crea
t
e
g
m
x::compat::option
a
l
commit
|
commitdiff
|
tree
2019-04-18
Mark Ab
r
aham
Move pull work s
t
r
uct
o
ut of inputrec
commit
|
commitdiff
|
tree
2019-04-18
Mark Abrah
a
m
Im
p
rov
e
swapcoords ses
s
ion
li
f
etime
m
anagement
commit
|
commitdiff
|
tree
2019-04-17
Mar
k
Abraham
Fix
post-submit
commit
|
commitdiff
|
tree
2019-04-16
Mark Abraham
Removed mdrun -g
c
om
commit
|
commitdiff
|
tree
2019-04-13
Mark Ab
r
a
ham
Fi
x
s
elf-consistency tests
o
f hwloc data
structures
commit
|
commitdiff
|
tree
2019-04-12
Mark Abrah
a
m
Impro
v
e
warning
messages about
duplicate definitio
n
s
commit
|
commitdiff
|
tree
2019-04-10
M
a
r
k Abr
a
h
am
Start m
a
king IM
D
a
nd swap
mo
d
el IMDModule
commit
|
commitdiff
|
tree
2019-04-10
M
a
rk Abraha
m
R
e
use rvecs_differ in Intera
c
tiv
e
MD
m
odule
commit
|
commitdiff
|
tree
2019-04-10
Mar
k
A
b
r
a
ham
Mak
e
Im
d
Ses
s
ion into a
P
i
mpl-ed class with factory
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Reform IMD modu
l
e
commit
|
commitdiff
|
tree
2019-04-09
Mark Abraham
Fix typo in AVX512 d
e
te
c
t
i
o
n code
commit
|
commitdiff
|
tree
2019-04-03
M
a
r
k
A
b
raham
Initial d
e
activa
t
i
on o
f
g
r
oup scheme
.
commit
|
commitdiff
|
tree
2019-04-01
Mark Ab
r
a
ham
Mo
v
e MDMo
d
ul
e
s initializ
a
tion ea
r
lie
r
commit
|
commitdiff
|
tree
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