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Fix build matrices
2019-08-30
M
ark Ab
r
a
ham
Fix bui
l
d matrices
commit
|
commitdiff
|
tree
2019-08-29
Mark Abr
a
ha
m
Mo
r
e
quot
e
s
commit
|
commitdiff
|
tree
2019-08-28
Mark Abra
h
am
Fix integrati
o
n
i
ssues
commit
|
commitdiff
|
tree
2019-08-28
Mar
k
Abraham
Imp
r
oved u
s
ability of gro
m
pp by reje
c
t
i
ng more invalid
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
Mark Abraham
A
dd
integ
r
ation te
s
ts for exact restarts
commit
|
commitdiff
|
tree
2019-08-26
Mark Abraham
Make
FE
P
rerun tes
t
s
c
o
ver th
e
intended lambda space
commit
|
commitdiff
|
tree
2019-08-26
Ma
r
k Abraham
Co
n
verted a CUDA config
t
o
use clang host-onl
y
compilation
commit
|
commitdiff
|
tree
2019-08-26
Mark
A
br
a
ham
Fix pairlis
t
b
ug
commit
|
commitdiff
|
tree
2019-08-23
M
a
rk Abraham
Update clang-tidy to clang
version 8
commit
|
commitdiff
|
tree
2019-08-22
M
a
r
k
Abraham
Merge bran
c
h release-2
0
19
commit
|
commitdiff
|
tree
2019-08-22
Mar
k
A
b
raham
Improve clang-analyzer buil
d
time
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Fix release matrix
commit
|
commitdiff
|
tree
2019-08-21
M
a
rk Ab
r
a
h
a
m
I
m
pr
o
ve organizati
o
n of
L
INCS reporting
commit
|
commitdiff
|
tree
2019-08-20
Mark A
b
raham
Apply
c
lang-t
i
d
y
-
8 rea
d
abil
i
ty-uppercase-l
i
teral-suffix
commit
|
commitdiff
|
tree
2019-08-20
Mar
k
Abraham
Use p
o
tent
i
al-s
h
i
f
t
as default modifier
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
R
e
duce cos
i
ne acce
l
erati
o
n
q
uantity properly
commit
|
commitdiff
|
tree
2019-08-20
M
a
rk
Abraham
Fix issues
f
o
r
clang-analyzer-8
commit
|
commitdiff
|
tree
2019-08-19
Mark Abraham
Mod
e
rnize
t
_matrix, t_mapping, t_rgb
commit
|
commitdiff
|
tree
2019-08-19
Mark Abra
h
am
Mo
d
e
r
nize t_psdata
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
U
p
date
t
esting matrices and
f
i
x warnings
commit
|
commitdiff
|
tree
2019-08-16
M
ark Abraha
m
M
o
v
e keyvaluetr
e
ewriter code
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
S
t
op
nbnxm/grid
.
h d
e
p
ending on SIMD module
commit
|
commitdiff
|
tree
2019-08-15
Mark
A
br
a
ham
Remove r
u
n
-time check from ca
l
c_shi
f
ts
commit
|
commitdiff
|
tree
2019-08-14
Mark A
b
raham
Fix
vv
i
nte
g
rators
commit
|
commitdiff
|
tree
2019-08-13
Mar
k
A
bra
h
a
m
Remove workaround
f
o
r
bug
g
y cmake
commit
|
commitdiff
|
tree
2019-08-13
Mark Abraham
Fix icc 19 codegen issue
commit
|
commitdiff
|
tree
2019-08-12
M
ark Abra
h
a
m
Q
u
i
et warnin
g
commit
|
commitdiff
|
tree
2019-08-12
Mark Abra
h
am
Fix ocl_ke
r
nel
t
arget
commit
|
commitdiff
|
tree
2019-08-08
Mark A
b
raham
F
i
x estimate of the
s
iz
e
of a j lis
t
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Ini
t
i
alize gmx_ekindata_t and t_vcm properly
commit
|
commitdiff
|
tree
2019-08-08
M
a
rk Abraham
Stop tes
t
ing ICC on Windows
commit
|
commitdiff
|
tree
2019-08-06
Mark A
b
raham
Fix for MSVC+
C
UDA
commit
|
commitdiff
|
tree
2019-08-05
Mark
A
br
a
h
am
Ad
d
q
u
ote
commit
|
commitdiff
|
tree
2019-08-05
Mark
Abraham
Remove li
b
gromacs_generated contr
i
bution
s
f
rom FindCUDA
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark A
b
raham
Man
a
ge compiler fla
g
s and s
o
m
e i
n
cl
u
de optio
n
s per
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Ab
r
a
h
am
Improve use of
o
bject libraries in
l
ibgromacs
commit
|
commitdiff
|
tree
2019-08-01
M
ark Abraham
Mer
g
e "Merge relea
s
e-2019 into master"
commit
|
commitdiff
|
tree
2019-07-24
Mar
k
Abraham
R
emove te
s
ts of make_unique
commit
|
commitdiff
|
tree
2019-07-23
Mar
k
Abraham
Update developer guide
commit
|
commitdiff
|
tree
2019-07-16
Mark Abraham
Add gpubuf
f
erops test m
a
trix
commit
|
commitdiff
|
tree
2019-07-11
M
ark
A
b
r
a
h
am
F
i
x
pre-s
u
bmit build matrix
and description
commit
|
commitdiff
|
tree
2019-07-08
Mark A
b
raham
F
i
x hwloc and
sphinx detection
commit
|
commitdiff
|
tree
2019-07-08
Mark Ab
r
aham
T
e
st
specific hwl
o
c v
e
rsions
commit
|
commitdiff
|
tree
2019-07-05
Mark Abraham
Im
p
r
o
ve test
s
of i
n
de
x
b
l
ock construc
t
ion
commit
|
commitdiff
|
tree
2019-07-05
M
ark Abraham
Moder
n
ize FindHwloc
.
c
m
ake
commit
|
commitdiff
|
tree
2019-07-04
Mark Ab
r
aham
Further
c
l
a
ng-tidy-7
fix
commit
|
commitdiff
|
tree
2019-07-04
Ma
r
k Abrah
a
m
Fix
clan
g
-tid
y
-7
i
ssu
e
s
commit
|
commitdiff
|
tree
2019-07-03
Ma
r
k
Abr
a
ham
Reor
d
e
r
o
p
t
i
on
s
commit
|
commitdiff
|
tree
2019-07-02
Ma
r
k
A
brah
a
m
Clarify wor
d
ing of
r
e
lease notes
commit
|
commitdiff
|
tree
2019-06-18
Mark
A
braham
Mov
e
co
d
e h
a
ndling mdru
n
-gpu_id
t
o ta
s
kassignment
.
.
.
commit
|
commitdiff
|
tree
2019-06-12
Mark A
b
raham
Fix
p
yg
m
ents de
t
ection for sphi
n
x for docs b
u
ild
commit
|
commitdiff
|
tree
2019-06-11
Mark
Abraham
Use
R
AII a
p
proaches for h
a
rdware informa
t
io
n
detection
commit
|
commitdiff
|
tree
2019-06-11
Ma
r
k Abraham
Clea
n
up multi
s
i
m
, comm
u
nication, and REMD code
commit
|
commitdiff
|
tree
2019-06-11
M
a
rk Ab
r
aham
I
n
itialize all of gmx_domdec
_
comm_t
commit
|
commitdiff
|
tree
2019-05-24
Mark Ab
r
aham
R
eor
d
er code before thread-
M
P
I s
p
awns thr
e
a
d
s
commit
|
commitdiff
|
tree
2019-05-23
Mark Abraham
Tea
c
h ArrayRefWit
h
Padding to make a
const
f
lavour
commit
|
commitdiff
|
tree
2019-05-23
M
a
rk Abraham
Revert "Fixed dvd
l
amb
d
a
f
o
r
SHAKE + FE"
commit
|
commitdiff
|
tree
2019-05-22
M
a
rk
Abraha
m
R
e
wr
i
te start
i
ng behav
i
or
commit
|
commitdiff
|
tree
2019-05-22
Mark A
b
ra
h
a
m
Introduce tri-state enums for restarts
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraham
Move f
u
nctional
i
t
y to
m
drunut
i
lity
commit
|
commitdiff
|
tree
2019-05-20
Mark Abraham
Fix equation typo
commit
|
commitdiff
|
tree
2019-05-14
Mark Abrah
a
m
U
p
date infrastructure needed for
r
est
a
rt rewrite
commit
|
commitdiff
|
tree
2019-05-08
Mark Abraha
m
Pro
v
ide hook for forks of
G
ROMACS to d
e
scribe th
e
mselves
commit
|
commitdiff
|
tree
2019-05-07
Mark
A
braham
Pr
o
vide bett
e
r
help for using libc++
commit
|
commitdiff
|
tree
2019-05-07
Mark
Abraham
Add an exam
p
le of usin
g
an M
P
I wrapp
e
r compi
l
er
commit
|
commitdiff
|
tree
2019-05-06
Mark Abraham
Impr
o
v
e ho
w
m
d
run
-
noappend na
m
es output
file
s
commit
|
commitdiff
|
tree
2019-05-03
Mark Ab
r
a
h
a
m
More tests for how mdrun -cpi r
e
starts ha
n
dle files
commit
|
commitdiff
|
tree
2019-05-02
Mark Abr
a
ham
Enhance path
s
earch functi
o
ns
commit
|
commitdiff
|
tree
2019-04-30
Mar
k
Abraham
T
e
st the output
o
f "g
m
x md
r
u
n
help"
commit
|
commitdiff
|
tree
2019-04-25
Mark Abraham
Upda
t
e style guide about c
l
ass enums
commit
|
commitdiff
|
tree
2019-04-23
Mark
A
brah
a
m
Clarify pushing
of interac
t
ion types
commit
|
commitdiff
|
tree
2019-04-23
Ma
r
k
Abra
h
am
U
p
d
ated clang -
W
everything ch
e
c
ks to
c
lang-7
commit
|
commitdiff
|
tree
2019-04-18
Mark Abrah
a
m
Create
gmx
:
:
c
omp
a
t
::
o
ptiona
l
commit
|
commitdiff
|
tree
2019-04-18
Mark Ab
r
aham
Move pu
l
l
w
ork struct ou
t
of inputrec
commit
|
commitdiff
|
tree
2019-04-18
Mark
Abraha
m
Imp
r
ove swapcoords
s
ession
l
ifetime manageme
n
t
commit
|
commitdiff
|
tree
2019-04-17
Mark
A
braham
Fi
x
post-
s
ubmit
commit
|
commitdiff
|
tree
2019-04-16
Mark
A
braha
m
R
e
mov
e
d mdru
n
-gcom
commit
|
commitdiff
|
tree
2019-04-13
Mark Abraham
Fix s
e
lf-cons
i
st
e
nc
y
tests of
h
w
loc
d
ata structures
commit
|
commitdiff
|
tree
2019-04-12
Mark
Abraham
I
m
p
rove warn
i
n
g
m
essa
g
es about
duplicate definition
s
commit
|
commitdiff
|
tree
2019-04-10
M
ark
A
b
raham
S
tart m
a
king IMD and swap mo
d
el IMDModule
commit
|
commitdiff
|
tree
2019-04-10
Mark
Abr
a
ham
Reu
s
e rvecs_differ in I
n
teractive
M
D mod
u
l
e
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Make ImdSes
s
io
n
into a Pi
m
p
l
-e
d
clas
s
with factory
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
M
a
rk Abraham
Reform IMD module
commit
|
commitdiff
|
tree
2019-04-09
Mark Abrah
a
m
Fix t
y
po
in AVX512
det
e
ction code
commit
|
commitdiff
|
tree
2019-04-03
Mark Ab
r
aham
Initial d
e
ac
t
ivation of group scheme
.
commit
|
commitdiff
|
tree
2019-04-01
Ma
r
k A
b
raham
Move MDModu
l
es initialization ear
l
ier
commit
|
commitdiff
|
tree
2019-04-01
Mark Ab
r
aham
Mo
v
e en
e
rdata
o
wnership to mdrunner
commit
|
commitdiff
|
tree
2019-03-28
M
a
r
k Abraham
Move DomdecOpt
i
ons into i
t
s
own header
commit
|
commitdiff
|
tree
2019-03-25
Mark
A
br
a
ham
Support ArrayRef of En
u
merationArray
commit
|
commitdiff
|
tree
2019-03-25
Mark Ab
r
aham
Convert gmx dum
p
to module
commit
|
commitdiff
|
tree
2019-03-20
M
ark Abraham
Clean
up mdrun
h
elp
description
commit
|
commitdiff
|
tree
2019-03-20
Mark Abrah
a
m
Improve mimi
c
m
o
dule
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraham
Add
s
upport for
s
erializing
3
2-bit int
e
gers
commit
|
commitdiff
|
tree
2019-03-19
Mark A
b
raham
Fix clan
g
w
arning
commit
|
commitdiff
|
tree
2019-03-19
Ma
r
k Abraham
U
pdate E
l
ectricField modul
e
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraham
Prevented FFT
W
build e
r
rors
w
ith c
l
ang and AVX-
5
12
commit
|
commitdiff
|
tree
2019-03-13
Mark
Abraha
m
Provide reminder of wh
i
ch nvcc is in use
commit
|
commitdiff
|
tree
2019-03-12
Mark
A
b
ra
h
am
Fix
me
m
ory leak
commit
|
commitdiff
|
tree
2019-03-07
Mar
k
Abraham
Eliminate mdli
b
/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-07
Mark A
b
raham
Remo
v
e
i
neffective code for writing more TER f
i
elds
.
.
.
commit
|
commitdiff
|
tree
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