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New cool quote
2019-11-21
M
a
rk Abraha
m
New cool quote
commit
|
commitdiff
|
tree
2019-11-20
Ma
r
k Abraha
m
Quiet uninitialized variable warni
n
g with
c
lang 9
commit
|
commitdiff
|
tree
2019-11-19
M
a
rk A
b
r
a
ham
Updated release notes for CODATA update
commit
|
commitdiff
|
tree
2019-11-16
Mark Abraham
Relaxe
d
listed forces test toleran
c
es
commit
|
commitdiff
|
tree
2019-11-16
Mark Abraham
Stop testing that
h
wloc cache-siz
e
detectio
n
wor
k
s
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
Mark Abraham
Tests for val
i
d periodi
c
ac
t
ions
commit
|
commitdiff
|
tree
2019-10-13
Mark Abr
a
h
a
m
Ensu
r
e environ
m
e
nt variable
use does n
o
t
g
i
v
e
warni
n
gs
commit
|
commitdiff
|
tree
2019-10-07
Mark Abraham
Exten
d
GPU traits clas
s
commit
|
commitdiff
|
tree
2019-10-04
Mark Abraham
Fix that test
s
i
nt
e
n
ded f
o
r
multi
p
le ranks run that way
commit
|
commitdiff
|
tree
2019-10-02
M
ark Abraham
Improve PME testing
commit
|
commitdiff
|
tree
2019-10-01
Mark Abr
a
ha
m
Mov
e
GPU task assign
m
e
n
t
commit
|
commitdiff
|
tree
2019-10-01
M
a
rk Abraham
F
ix icc warnin
g
s
commit
|
commitdiff
|
tree
2019-10-01
Mark Abraham
Rem
o
ved depen
d
ency on commrec o
f
mdrun
s
e
t
up
commit
|
commitdiff
|
tree
2019-09-30
Mark
Ab
r
aham
Make a builder fo
r
DD
commit
|
commitdiff
|
tree
2019-09-27
Mark Ab
r
aham
Improve MiMiC test implementation
commit
|
commitdiff
|
tree
2019-09-27
M
a
rk
Abraham
Stop checkin
g
C
UDA
vers
i
on report
e
d by nvcc
commit
|
commitdiff
|
tree
2019-09-27
Mar
k
Abrah
a
m
F
i
x gro file output
w
ith in
d
ex groups
commit
|
commitdiff
|
tree
2019-09-27
Mark
A
b
raham
Add tests for editconf file conver
s
ion with
inde
x
ing
commit
|
commitdiff
|
tree
2019-09-27
Mark Abr
a
ham
Fix
gro file output with index gr
o
ups
commit
|
commitdiff
|
tree
2019-09-27
Mark
A
braham
Remove left
o
ver
s
u
pport for
p
re-9
.
0 CUDA
commit
|
commitdiff
|
tree
2019-09-25
Mark Abraham
Fix l
o
g f
i
le
fla
g
ou
t
put
commit
|
commitdiff
|
tree
2019-09-24
Mark Abraham
Fix no-MPI CUDA buil
d
commit
|
commitdiff
|
tree
2019-09-24
Mark Abra
h
am
M
erge "Merge branch release-20
1
9
int
o
maste
r
"
commit
|
commitdiff
|
tree
2019-09-24
M
a
rk Abrah
a
m
Fix clang unu
s
e
d
-
function
w
arnings
commit
|
commitdiff
|
tree
2019-09-23
Mark Abraham
Fixes to broken C
U
DA compi
l
e
r flags
commit
|
commitdiff
|
tree
2019-09-23
M
ark
A
braham
Fi
x
1D-
1
pu
l
s
e
su
p
p
o
r
t
commit
|
commitdiff
|
tree
2019-09-20
Mark
Abraham
Refactor
t
o create a
G
pu
T
ask
A
ss
i
gnme
n
ts
o
b
ject
commit
|
commitdiff
|
tree
2019-09-19
Ma
r
k Abra
h
am
Use
G
P
U
halo exchange o
n
ly when co
m
patible DD is availabl
e
commit
|
commitdiff
|
tree
2019-09-19
Mark Abrah
a
m
Further improve
get
D
D
GridSe
t
up
commit
|
commitdiff
|
tree
2019-09-16
Mark Abraham
Avoid short-ra
n
ge GPU
operations with
n
o work
commit
|
commitdiff
|
tree
2019-09-12
Mark Ab
r
aham
Di
s
abl
e
rep
o
rt-methods end-to-end test
commit
|
commitdiff
|
tree
2019-09-11
Mark Ab
r
aham
M
ake g
m
x
_
m
ultisim_t a C
+
+ objec
t
commit
|
commitdiff
|
tree
2019-09-11
Mark Abr
a
ham
Fix multi-sim res
t
art han
d
ling in corner cases
commit
|
commitdiff
|
tree
2019-09-10
Mark Abraham
Avoid warning in no-mpi build
commit
|
commitdiff
|
tree
2019-09-10
Ma
r
k
Abr
a
ha
m
Use m
o
re RAII s
e
mantics wi
t
h t_
c
omm
r
ec
commit
|
commitdiff
|
tree
2019-09-06
M
a
r
k
Abraham
Clean up commrec unif
o
r
mly
commit
|
commitdiff
|
tree
2019-09-05
Mark Abraham
Update mdrun te
s
t comparison infrastructure
commit
|
commitdiff
|
tree
2019-09-03
Mar
k
Abra
h
am
S
implify
energ
y
-file com
p
arisons in
test
s
commit
|
commitdiff
|
tree
2019-09-02
Mark A
b
raham
Move
initialization of c
l
FF
T
commit
|
commitdiff
|
tree
2019-08-30
Mar
k
Abr
a
h
a
m
Fix build matrice
s
commit
|
commitdiff
|
tree
2019-08-29
Mark Abraham
More
q
uotes
commit
|
commitdiff
|
tree
2019-08-28
Mark Ab
r
a
ham
Fix integration iss
u
es
commit
|
commitdiff
|
tree
2019-08-28
Mark Ab
r
a
ham
I
mproved usability of
grompp
b
y rejecting more invalid
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
Mark Abraham
Add in
t
e
g
r
ation tests for
e
x
act restar
t
s
commit
|
commitdiff
|
tree
2019-08-26
M
a
r
k Abraham
Ma
k
e
FEP re
r
un tests cover
t
h
e
in
t
ended lambda space
commit
|
commitdiff
|
tree
2019-08-26
Mark Abraham
Converte
d
a CUDA config t
o
us
e
cla
n
g
h
ost-o
n
ly com
p
i
l
ati
o
n
commit
|
commitdiff
|
tree
2019-08-26
Mark Abraha
m
F
ix pair
l
ist bug
commit
|
commitdiff
|
tree
2019-08-23
Ma
r
k Abr
a
ha
m
U
p
d
at
e
c
l
ang
-
tidy to clang ve
r
sion 8
commit
|
commitdiff
|
tree
2019-08-22
Mark
A
braham
Merge
b
ranch release-2019
commit
|
commitdiff
|
tree
2019-08-22
Mar
k
Abr
a
h
a
m
Im
p
rove clang-analyzer
b
u
ild time
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Fix release
m
atrix
commit
|
commitdiff
|
tree
2019-08-21
Mark Abraham
Impro
v
e organi
z
ati
o
n of LINCS reporting
commit
|
commitdiff
|
tree
2019-08-20
Mark A
b
raham
Apply clang-tidy-8 reada
b
ility-uppe
r
case-litera
l
-suffix
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Use potentia
l
-shift as default m
o
difier
commit
|
commitdiff
|
tree
2019-08-20
Mark Ab
r
aham
Reduce cos
i
n
e
a
ccele
r
ation quantity properly
commit
|
commitdiff
|
tree
2019-08-20
Mark
A
bra
h
am
Fix iss
u
es for clan
g
-a
n
alyzer-8
commit
|
commitdiff
|
tree
2019-08-19
Mark
A
braham
Modernize t_m
a
trix
,
t
_mapping, t_r
g
b
commit
|
commitdiff
|
tree
2019-08-19
Mark Abraham
Mode
r
n
i
ze t_psdat
a
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Upda
t
e
testing
matr
i
ces and fix
warnings
commit
|
commitdiff
|
tree
2019-08-16
M
ark Ab
r
aham
Move keyvaluetreewriter
c
o
de
commit
|
commitdiff
|
tree
2019-08-16
Mar
k
Abraham
S
to
p
n
b
n
xm/gr
i
d
.
h dependin
g
on
SIMD module
commit
|
commitdiff
|
tree
2019-08-15
Mark
A
b
raham
Remove run-time check from
c
alc_shifts
commit
|
commitdiff
|
tree
2019-08-14
M
ar
k
Abraham
Fix vv integrators
commit
|
commitdiff
|
tree
2019-08-13
Ma
r
k
Abraham
Remove
w
orkaround
f
or buggy cma
k
e
commit
|
commitdiff
|
tree
2019-08-13
Mar
k
Abraham
Fix icc 19 codege
n
issue
commit
|
commitdiff
|
tree
2019-08-12
Mark
A
braham
Quiet warning
commit
|
commitdiff
|
tree
2019-08-12
Mark Abraham
Fix o
c
l_kernel targe
t
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Fix
e
stimate of the size of a j lis
t
commit
|
commitdiff
|
tree
2019-08-08
Mark Ab
r
aham
Initialize g
m
x_ekinda
t
a
_
t and t_vc
m
p
r
operl
y
commit
|
commitdiff
|
tree
2019-08-08
Mark A
b
raham
S
top testing IC
C
on Wind
o
ws
commit
|
commitdiff
|
tree
2019-08-06
Mark Abr
a
ha
m
Fix for MSVC+CUDA
commit
|
commitdiff
|
tree
2019-08-05
M
ark A
b
raham
Add q
u
ote
commit
|
commitdiff
|
tree
2019-08-05
Mar
k
Abrah
a
m
Remove libgromacs_
g
enerated
c
ontributions f
r
om
FindCUD
A
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
M
ark Abr
a
ham
M
a
n
a
ge c
o
mpil
e
r flags and s
o
me in
c
l
ude o
p
tions per
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark
A
b
r
aham
Imp
r
ov
e
u
s
e
o
f
o
bject l
i
brari
e
s in libgromacs
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
Merge "M
e
rge release-2019 into master"
commit
|
commitdiff
|
tree
2019-07-24
Mar
k
Abraham
Remove t
e
sts of make_
u
nique
commit
|
commitdiff
|
tree
2019-07-23
Mark Abra
h
am
Update developer guide
commit
|
commitdiff
|
tree
2019-07-16
M
a
r
k Abraham
A
dd gpubufferop
s
test matrix
commit
|
commitdiff
|
tree
2019-07-11
M
ark Abrah
a
m
Fix pre-submit
b
uild mat
r
i
x
and d
e
scri
p
tion
commit
|
commitdiff
|
tree
2019-07-08
Mark Abraham
Fix hwloc and sp
h
inx d
e
tection
commit
|
commitdiff
|
tree
2019-07-08
Mark Abraham
T
est
specific
hwloc
v
e
r
sions
commit
|
commitdiff
|
tree
2019-07-05
Mark Abraham
Im
p
r
o
ve tests of
index block con
s
tructio
n
commit
|
commitdiff
|
tree
2019-07-05
Mark Abraham
Mode
r
nize F
i
ndH
w
loc
.
c
m
ake
commit
|
commitdiff
|
tree
2019-07-04
Mark Abraham
Further clang-tid
y
-7 fix
commit
|
commitdiff
|
tree
2019-07-04
M
a
rk Ab
r
aham
Fix clang-t
i
dy-7 issues
commit
|
commitdiff
|
tree
2019-07-03
M
ark Abraham
Reorder options
commit
|
commitdiff
|
tree
2019-07-02
Mark Abrah
a
m
C
larify wordi
n
g of release notes
commit
|
commitdiff
|
tree
2019-06-18
Mark Ab
r
aham
Move code handling mdru
n
-gpu_i
d
to
t
askassignment
.
.
.
commit
|
commitdiff
|
tree
2019-06-12
Mark Abraham
Fi
x
pygments detection for
sphinx for
docs b
u
ild
commit
|
commitdiff
|
tree
2019-06-11
Mark
A
b
r
aham
Use RAI
I
approac
h
es f
o
r hardware
i
nformat
i
o
n
detection
commit
|
commitdiff
|
tree
2019-06-11
Ma
r
k
A
b
raham
Cl
e
an up multisim,
c
om
m
unica
t
ion
,
and REMD co
d
e
commit
|
commitdiff
|
tree
2019-06-11
M
a
rk Abra
h
a
m
Initialize all of gmx_domdec_comm_t
commit
|
commitdiff
|
tree
2019-05-24
Ma
r
k Abra
h
am
Reord
e
r code befor
e
thread-MPI
s
pawns threads
commit
|
commitdiff
|
tree
2019-05-23
Mark Abraham
Teach ArrayRefW
i
t
h
Pad
d
ing
t
o ma
k
e a con
s
t flavour
commit
|
commitdiff
|
tree
2019-05-23
Mark A
b
r
a
ham
Reve
r
t
"
Fix
e
d dvdlambda for SHAKE + F
E
"
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraham
Rewrite sta
r
ting b
e
havior
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraham
Introduce tr
i
-sta
t
e enums f
o
r r
e
starts
commit
|
commitdiff
|
tree
2019-05-22
Mar
k
Abr
a
ham
Move fun
c
t
ionality to
mdrunuti
l
it
y
commit
|
commitdiff
|
tree
2019-05-20
Mark Abraham
Fix eq
u
a
tion typo
commit
|
commitdiff
|
tree
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