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Fix pairlist bug
2019-08-26
Mark Abra
h
am
Fi
x
pai
r
list
b
u
g
commit
|
commitdiff
|
tree
2019-08-23
Mark Abraham
Update clang-t
i
dy t
o
clang vers
i
on 8
commit
|
commitdiff
|
tree
2019-08-22
Mark A
b
raham
Merge
b
ranch release-2019
commit
|
commitdiff
|
tree
2019-08-22
Mark
Abraham
Improve clang
-
analyzer
build time
commit
|
commitdiff
|
tree
2019-08-22
M
a
rk
Abraham
Fix release matrix
commit
|
commitdiff
|
tree
2019-08-21
Mark A
b
raham
Improve or
g
anizatio
n
o
f
LINC
S
reporting
commit
|
commitdiff
|
tree
2019-08-20
Mark Ab
r
aham
App
l
y
clang-tidy-
8
r
e
ada
b
ility-uppercase
-
literal-suffix
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Use
p
otential-shif
t
as
default modifier
commit
|
commitdiff
|
tree
2019-08-20
Mark
A
braham
Reduce cosine
acceleration quantity p
r
operly
commit
|
commitdiff
|
tree
2019-08-20
Mark
Ab
r
aham
Fi
x
issues
for
clang-analyzer-8
commit
|
commitdiff
|
tree
2019-08-19
Mar
k
Abrah
a
m
Mod
e
rnize t_
m
atrix, t_mapping
,
t_rgb
commit
|
commitdiff
|
tree
2019-08-19
M
a
r
k Abraham
M
odernize t_p
s
data
commit
|
commitdiff
|
tree
2019-08-16
M
ark
Abraham
Update
t
esting matrice
s
and fi
x
warnings
commit
|
commitdiff
|
tree
2019-08-16
Mark A
b
raham
M
o
ve keyvaluetreewriter code
commit
|
commitdiff
|
tree
2019-08-16
Mark
A
braham
Stop nbnxm/
g
rid
.
h depending on SIMD module
commit
|
commitdiff
|
tree
2019-08-15
Mark Abrah
a
m
Re
m
ove run-time check f
r
om cal
c
_
s
hifts
commit
|
commitdiff
|
tree
2019-08-14
Mark
Abrah
a
m
Fix vv in
t
egrators
commit
|
commitdiff
|
tree
2019-08-13
Mark Abraham
Remove workaround for bu
g
gy c
m
ake
commit
|
commitdiff
|
tree
2019-08-13
Mark Abraha
m
F
i
x icc 19
codeg
e
n issue
commit
|
commitdiff
|
tree
2019-08-12
Mar
k
Abra
h
am
Quiet warning
commit
|
commitdiff
|
tree
2019-08-12
M
a
r
k Abraham
Fix ocl_kerne
l
target
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Fix es
t
i
mate of the siz
e
of a j l
i
st
commit
|
commitdiff
|
tree
2019-08-08
Mark
A
b
rah
a
m
Initialize gmx_ekind
a
ta_t a
n
d t_
v
cm pr
o
pe
r
ly
commit
|
commitdiff
|
tree
2019-08-08
Mark
Abraham
Stop te
s
ti
n
g
I
CC on Windows
commit
|
commitdiff
|
tree
2019-08-06
Mark A
b
raha
m
Fi
x
for MSVC
+
CUDA
commit
|
commitdiff
|
tree
2019-08-05
Mark
A
b
r
aha
m
Add quote
commit
|
commitdiff
|
tree
2019-08-05
Mark Abraham
Remove libgromac
s
_gen
e
rat
e
d cont
r
ibutio
n
s from FindCUDA
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
M
anag
e
compile
r
fla
g
s
and some in
c
lude opti
o
ns pe
r
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
M
a
r
k
A
b
r
aham
Improve use of object lib
r
ar
i
es in li
b
gromacs
commit
|
commitdiff
|
tree
2019-08-01
Mar
k
A
braham
Merge
"Merge
release-2019 into
m
a
s
ter"
commit
|
commitdiff
|
tree
2019-07-24
Mark Abr
a
h
a
m
Remove tests of
ma
k
e
_
un
i
q
u
e
commit
|
commitdiff
|
tree
2019-07-23
Mar
k
A
br
a
ha
m
Upda
t
e
developer guide
commit
|
commitdiff
|
tree
2019-07-16
Mark Abraham
Ad
d
gpubufferops test matrix
commit
|
commitdiff
|
tree
2019-07-11
Mark Abraha
m
Fix p
r
e-
s
ubmit
build matrix
and
de
s
cription
commit
|
commitdiff
|
tree
2019-07-08
Mark Abra
h
am
Fix hwloc a
n
d
sphinx
detection
commit
|
commitdiff
|
tree
2019-07-08
Mark Abra
h
am
T
est specifi
c
h
w
loc
v
ersions
commit
|
commitdiff
|
tree
2019-07-05
Mark
Ab
r
aha
m
Improve tests of index bl
o
ck construction
commit
|
commitdiff
|
tree
2019-07-05
Mark Abra
h
am
Modernize FindHwl
o
c
.
cmake
commit
|
commitdiff
|
tree
2019-07-04
M
a
rk
A
b
raham
Further clan
g
-
t
idy-7
f
ix
commit
|
commitdiff
|
tree
2019-07-04
Mark Abra
h
am
Fix
c
lang-tidy-7 issues
commit
|
commitdiff
|
tree
2019-07-03
Mark
A
braham
R
e
o
r
d
er
o
ptions
commit
|
commitdiff
|
tree
2019-07-02
Mark Ab
r
aham
Cla
r
i
fy wording
o
f
rel
e
ase notes
commit
|
commitdiff
|
tree
2019-06-18
Mark Abraham
M
o
ve code handli
n
g
mdrun -gpu_id to taskas
s
ignment
.
.
.
commit
|
commitdiff
|
tree
2019-06-12
Mark Abraham
Fix py
g
m
ents detect
i
on for sp
h
inx for docs build
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraham
Use R
A
II appr
o
a
ches for hardware
i
nformati
o
n de
t
ectio
n
commit
|
commitdiff
|
tree
2019-06-11
M
ark Abra
h
a
m
C
l
ean up
m
ultisim,
communi
c
ation, and REMD c
o
de
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraham
Ini
t
ia
l
iz
e
all of gmx_domdec_comm_t
commit
|
commitdiff
|
tree
2019-05-24
Mark Abraham
Reorder cod
e
befor
e
thr
e
ad-MPI s
p
awns threads
commit
|
commitdiff
|
tree
2019-05-23
M
a
r
k Abraham
T
each Arr
a
yRefWithPadding
t
o
mak
e
a
c
onst flavour
commit
|
commitdiff
|
tree
2019-05-23
Mark Abrah
a
m
Revert "F
i
xed dvdlam
b
da
f
or SHAKE + FE"
commit
|
commitdiff
|
tree
2019-05-22
Mark Ab
r
aham
Rewrite starting behavio
r
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraham
Introduc
e
tri-st
a
te enums for restarts
commit
|
commitdiff
|
tree
2019-05-22
Ma
r
k Abr
a
ham
Move
f
unct
i
onalit
y
to
mdrunutil
i
ty
commit
|
commitdiff
|
tree
2019-05-20
M
a
rk Abraham
Fix equation typo
commit
|
commitdiff
|
tree
2019-05-14
Mark A
b
r
aham
Up
d
at
e
inf
r
astructur
e
needed
for
r
es
t
art rewrite
commit
|
commitdiff
|
tree
2019-05-08
Mark Abr
a
h
am
P
r
ovide hook for fork
s
of G
R
O
M
ACS to describe th
e
mse
l
ves
commit
|
commitdiff
|
tree
2019-05-07
Mark Abraham
Provi
d
e better
help for using
l
ibc++
commit
|
commitdiff
|
tree
2019-05-07
Mark Abraham
Add an example of using an MPI wrapper compiler
commit
|
commitdiff
|
tree
2019-05-06
M
a
rk Abrah
a
m
I
m
prove how mdrun -noappend names output f
i
les
commit
|
commitdiff
|
tree
2019-05-03
Mark Abraham
More te
s
t
s
f
o
r
how mdrun -c
p
i res
t
arts
han
d
l
e
files
commit
|
commitdiff
|
tree
2019-05-02
Mark
A
brah
a
m
Enhanc
e
path se
a
r
c
h f
u
n
c
ti
o
ns
commit
|
commitdiff
|
tree
2019-04-30
Mark Ab
r
aham
Te
s
t
t
he output of "gmx mdru
n
help"
commit
|
commitdiff
|
tree
2019-04-25
Mark Abraham
Upda
t
e style g
u
ide about c
l
a
ss enu
m
s
commit
|
commitdiff
|
tree
2019-04-23
Mark Abraha
m
Clarif
y
pushing of interac
t
ion types
commit
|
commitdiff
|
tree
2019-04-23
M
a
rk
Abraham
Updated c
l
ang -Weverythi
n
g checks to c
l
ang-
7
commit
|
commitdiff
|
tree
2019-04-18
Mark
Abrah
a
m
Create gmx::compat::op
t
iona
l
commit
|
commitdiff
|
tree
2019-04-18
M
a
rk A
b
raham
M
o
ve pull work struct
o
u
t
of i
n
putrec
commit
|
commitdiff
|
tree
2019-04-18
Mark
A
braham
Improve swapcoo
r
ds s
e
ssion
l
if
e
time management
commit
|
commitdiff
|
tree
2019-04-17
Mark Abrah
a
m
Fix po
s
t-submit
commit
|
commitdiff
|
tree
2019-04-16
Mark Abrah
a
m
R
e
moved md
r
un
-gcom
commit
|
commitdiff
|
tree
2019-04-13
M
ark A
b
raham
Fix self-
c
onsisten
c
y tests
o
f hwloc data str
u
ctures
commit
|
commitdiff
|
tree
2019-04-12
M
a
rk Abr
a
ham
Improve war
n
ing
messages about duplicate de
f
initions
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Sta
r
t makin
g
IMD a
n
d swa
p
mod
e
l IMDModule
commit
|
commitdiff
|
tree
2019-04-10
Mark A
b
rah
a
m
Reuse rvecs_differ in
I
nter
a
ctiv
e
MD module
commit
|
commitdiff
|
tree
2019-04-10
Mark A
b
raham
Make I
m
dS
e
ssion i
n
to a Pimpl
-
ed class with factor
y
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Reform IMD module
commit
|
commitdiff
|
tree
2019-04-09
Mark Abrah
a
m
Fix typ
o
i
n
A
VX512 detectio
n
code
commit
|
commitdiff
|
tree
2019-04-03
Mark
Abraham
I
n
itial deactivation of
g
rou
p
s
c
h
eme
.
commit
|
commitdiff
|
tree
2019-04-01
Mar
k
Abrah
a
m
Move MD
M
o
d
ules initialization earlier
commit
|
commitdiff
|
tree
2019-04-01
Mark Abraham
Move e
n
e
r
dat
a
own
e
rship to mdr
u
nne
r
commit
|
commitdiff
|
tree
2019-03-28
Mark Abraham
Move Domdec
O
p
t
io
n
s i
n
to its ow
n
h
e
ader
commit
|
commitdiff
|
tree
2019-03-25
Mar
k
A
b
r
a
ham
S
upport A
r
rayRef of En
u
meratio
n
Array
commit
|
commitdiff
|
tree
2019-03-25
Mark
A
b
r
aham
C
o
nvert
gmx dump
t
o module
commit
|
commitdiff
|
tree
2019-03-20
M
ar
k
Abraham
Clean u
p
mdr
u
n
h
elp description
commit
|
commitdiff
|
tree
2019-03-20
Mark Ab
r
aham
Improve mimic m
o
dule
commit
|
commitdiff
|
tree
2019-03-19
Ma
r
k Abraham
Add support f
o
r serializing 32-
b
it integer
s
commit
|
commitdiff
|
tree
2019-03-19
M
ark Ab
r
aha
m
Fix clang
w
arnin
g
commit
|
commitdiff
|
tree
2019-03-19
Mark
A
braham
U
pdate Elect
r
icField
m
odule
commit
|
commitdiff
|
tree
2019-03-19
M
a
rk Abr
a
ham
Prevent
e
d FFTW
b
uil
d
errors with
clang
a
n
d AV
X
-512
commit
|
commitdiff
|
tree
2019-03-13
Mark Abraham
Provi
d
e remin
d
e
r of
w
hich nvcc
is i
n
use
commit
|
commitdiff
|
tree
2019-03-12
Mark Abraham
Fix memory leak
commit
|
commitdiff
|
tree
2019-03-07
M
a
rk
A
braham
Elimi
n
ate m
d
lib/md
r
un
.
h
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraha
m
R
e
move
i
neffecti
v
e code for writing
m
ore TER f
i
elds
.
.
.
commit
|
commitdiff
|
tree
2019-03-07
Mark A
b
raham
New tests fo
r
pdb2g
m
x
and editconf
commit
|
commitdiff
|
tree
2019-03-06
Mark A
b
raham
Clean up use
o
f lo
o
p i
n
di
c
es
commit
|
commitdiff
|
tree
2019-03-06
Mark Abraham
Reve
r
t "Eliminate
mdlib/mdrun
.
h"
commit
|
commitdiff
|
tree
2019-03-06
Mark Abraham
Elim
i
nat
e
m
d
lib/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-06
Mark Abraham
M
inor moderniz
a
tion in gmx_dump
commit
|
commitdiff
|
tree
2019-03-05
Mark Abraham
Ma
k
e pdb2gmx tes
t
s run
i
n Jenkins
commit
|
commitdiff
|
tree
2019-03-02
M
a
rk
Abraham
Merge branch r
e
lease-2019
commit
|
commitdiff
|
tree
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