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Fix atomics configure test
2019-08-30
Mar
k
A
b
raham
Fix build matrices
commit
|
commitdiff
|
tree
2019-08-29
Mark Abraham
More qu
o
tes
commit
|
commitdiff
|
tree
2019-08-28
Mark
Abr
a
h
a
m
Fix integration iss
u
es
commit
|
commitdiff
|
tree
2019-08-28
Mark Abra
h
am
Improved usab
i
lity of grompp by reject
i
ng more invalid
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
Mark
A
braham
Add integration tests f
o
r e
x
act restarts
commit
|
commitdiff
|
tree
2019-08-26
Mark Abr
a
ham
Make FEP rerun tests co
v
er th
e
intended lambda
space
commit
|
commitdiff
|
tree
2019-08-26
Mark A
b
raham
Conv
e
rted a CUDA con
f
ig
to u
s
e cl
a
n
g host
-
only compilation
commit
|
commitdiff
|
tree
2019-08-26
Mark Abraham
Fix
pa
i
rlist bug
commit
|
commitdiff
|
tree
2019-08-23
Mark Abraham
U
p
date clang
-
tidy
t
o clang
versi
o
n 8
commit
|
commitdiff
|
tree
2019-08-22
Mark Abra
h
am
Merg
e
b
r
a
nch release-2019
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
I
mprove
c
la
n
g-analyzer bu
i
ld ti
m
e
commit
|
commitdiff
|
tree
2019-08-22
M
a
rk Abra
h
am
Fix release matrix
commit
|
commitdiff
|
tree
2019-08-21
Mark
Abr
a
h
a
m
Im
p
r
ove organizat
i
on
o
f L
I
NCS reporting
commit
|
commitdiff
|
tree
2019-08-20
Mark
A
b
r
a
ham
Apply cl
a
ng
-
tidy
-
8
r
e
adability-uppercas
e
-
literal-suffix
commit
|
commitdiff
|
tree
2019-08-20
Mark
Abrah
a
m
Use pot
e
nt
i
al-shif
t
as defa
u
lt
mo
d
ifier
commit
|
commitdiff
|
tree
2019-08-20
Mark Abrah
a
m
Reduce cosine a
c
celera
t
ion quantity properly
commit
|
commitdiff
|
tree
2019-08-20
Mark
Abraham
Fix
i
ss
u
es for clang-analyzer-8
commit
|
commitdiff
|
tree
2019-08-19
Mark Ab
r
a
ham
Moderni
z
e t_matrix,
t
_mapp
i
ng, t_rgb
commit
|
commitdiff
|
tree
2019-08-19
Mark Abr
a
ha
m
M
o
derniz
e
t_ps
d
a
ta
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Updat
e
testing matrices a
n
d fix
warnings
commit
|
commitdiff
|
tree
2019-08-16
Mar
k
Abraham
M
o
v
e keyva
l
uetreewriter code
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Stop nbnxm/
g
r
i
d
.
h depending o
n
SIMD module
commit
|
commitdiff
|
tree
2019-08-15
Mark
A
bra
h
a
m
Re
m
ov
e
ru
n
-
t
ime c
h
eck from calc_shifts
commit
|
commitdiff
|
tree
2019-08-14
Mark Ab
r
aha
m
Fix vv integrators
commit
|
commitdiff
|
tree
2019-08-13
Ma
r
k Abraha
m
Remov
e
workaround for
buggy cmake
commit
|
commitdiff
|
tree
2019-08-13
M
a
r
k
Ab
r
aham
Fix icc 1
9
codegen issu
e
commit
|
commitdiff
|
tree
2019-08-12
Ma
r
k Abraham
Quiet wa
r
ni
n
g
commit
|
commitdiff
|
tree
2019-08-12
Ma
r
k Abraham
Fix ocl_kernel
t
arget
commit
|
commitdiff
|
tree
2019-08-08
Mar
k
Abrah
a
m
Fix estim
a
te of
t
h
e size of
a j list
commit
|
commitdiff
|
tree
2019-08-08
M
a
rk Ab
r
ah
a
m
Initial
i
ze g
m
x_ekindata_t
and t_vcm properly
commit
|
commitdiff
|
tree
2019-08-08
Ma
r
k Abraham
Stop testing ICC on
Windows
commit
|
commitdiff
|
tree
2019-08-06
Mark Abraham
Fix fo
r
MSVC+C
U
DA
commit
|
commitdiff
|
tree
2019-08-05
Mark Abr
a
h
a
m
Ad
d
quote
commit
|
commitdiff
|
tree
2019-08-05
Mark
A
braham
Remove
libgr
o
macs_genera
t
ed cont
r
ib
u
tions
from F
i
ndCUD
A
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
M
a
rk Abraham
Mana
g
e co
m
piler flags
a
nd som
e
in
c
l
u
de options per
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark
A
b
raham
Improve use of object li
b
raries
in libgromac
s
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
Merge "M
e
rge
release-2019 into
mas
t
er"
commit
|
commitdiff
|
tree
2019-07-24
Ma
r
k
A
braham
Remove tests
of ma
k
e_unique
commit
|
commitdiff
|
tree
2019-07-23
M
ark Abrah
a
m
Update develop
e
r
guide
commit
|
commitdiff
|
tree
2019-07-16
Ma
r
k
A
b
raham
Add gpubufferops tes
t
ma
t
r
i
x
commit
|
commitdiff
|
tree
2019-07-11
Mark Abraham
Fix pre-submit
build matr
i
x
a
nd descr
i
ption
commit
|
commitdiff
|
tree
2019-07-08
Mark
A
braham
F
i
x
hw
l
oc and sphinx detectio
n
commit
|
commitdiff
|
tree
2019-07-08
Mark
A
b
raham
Test
s
pecifi
c
hwloc versi
o
ns
commit
|
commitdiff
|
tree
2019-07-05
M
a
rk Ab
r
aham
Improv
e
tests of ind
e
x block cons
t
ru
c
tion
commit
|
commitdiff
|
tree
2019-07-05
Mark Abr
a
ham
M
o
dernize
F
indHwloc
.
cmake
commit
|
commitdiff
|
tree
2019-07-04
Mark Abr
a
h
a
m
Further cl
a
ng-ti
d
y-7 fix
commit
|
commitdiff
|
tree
2019-07-04
Mark Abrah
a
m
Fix clang
-
t
idy-7 issues
commit
|
commitdiff
|
tree
2019-07-03
Mar
k
Abra
h
am
Reorder o
p
tions
commit
|
commitdiff
|
tree
2019-07-02
Mark
A
braham
C
l
arif
y
wor
d
ing of release notes
commit
|
commitdiff
|
tree
2019-06-18
M
a
rk A
b
r
ah
a
m
M
ove code handling mdrun -gp
u
_id to taska
s
s
ignment
.
.
.
commit
|
commitdiff
|
tree
2019-06-12
Mark Abraham
Fix pygments d
e
tection for sphinx for docs
b
ui
l
d
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraham
Use RAI
I
app
r
oaches for hardware information detection
commit
|
commitdiff
|
tree
2019-06-11
Mark
A
br
a
ham
Clean up multisi
m
,
c
o
mmuni
c
at
i
on, an
d
R
E
MD code
commit
|
commitdiff
|
tree
2019-06-11
M
a
rk Abr
a
ham
Ini
t
ialize all of g
m
x_domdec_comm_t
commit
|
commitdiff
|
tree
2019-05-24
Mark Abraham
Reorder c
o
de before thread-
M
P
I spawns threads
commit
|
commitdiff
|
tree
2019-05-23
Mark Abraham
Te
a
ch Array
R
efWithPadding
t
o make a
c
onst flavour
commit
|
commitdiff
|
tree
2019-05-23
Mark
A
b
raham
R
e
vert "Fix
e
d
dv
d
lambda for SHAKE + FE"
commit
|
commitdiff
|
tree
2019-05-22
M
a
rk Ab
r
a
ha
m
R
ewri
t
e start
i
ng behavi
o
r
commit
|
commitdiff
|
tree
2019-05-22
Mark Abra
h
am
Int
r
oduce
t
ri-s
t
a
t
e enums for re
s
ta
r
ts
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraham
Mov
e
f
u
nctionality to mdrunutility
commit
|
commitdiff
|
tree
2019-05-20
Mark
A
braham
Fix
equ
a
tion typo
commit
|
commitdiff
|
tree
2019-05-14
Mark Abraham
Update infrastructure needed for
restart rewrite
commit
|
commitdiff
|
tree
2019-05-08
Ma
r
k Ab
r
aham
Provid
e
hook for
f
o
r
ks of GR
O
MACS
to
describe
themselv
e
s
commit
|
commitdiff
|
tree
2019-05-07
M
a
r
k
Abraham
Provide b
e
tter help for usi
n
g
l
ibc+
+
commit
|
commitdiff
|
tree
2019-05-07
Mark Abraham
Add an example of using
a
n
M
PI wrapper comp
i
ler
commit
|
commitdiff
|
tree
2019-05-06
M
ark Abraham
Improve how mdrun -noa
p
pend names outp
u
t files
commit
|
commitdiff
|
tree
2019-05-03
M
ark
Abraham
M
o
re te
s
ts
for how mdrun -cpi restarts
h
andle files
commit
|
commitdiff
|
tree
2019-05-02
Mark Abraham
Enhance
p
a
th sea
r
c
h funct
i
ons
commit
|
commitdiff
|
tree
2019-04-30
Mark A
b
raham
Test the
o
u
t
put of "gm
x
mdrun help"
commit
|
commitdiff
|
tree
2019-04-25
Mark Abrah
a
m
Update style guide about class enums
commit
|
commitdiff
|
tree
2019-04-23
M
a
rk
A
braham
Clarify
pushing
o
f inte
r
action
t
ype
s
commit
|
commitdiff
|
tree
2019-04-23
Mark Abraham
Updat
e
d clang -
W
everything c
h
ecks to clang-7
commit
|
commitdiff
|
tree
2019-04-18
Mark Abraham
C
r
eate gmx:
:
c
o
m
pa
t
::optiona
l
commit
|
commitdiff
|
tree
2019-04-18
Ma
r
k Abr
a
ham
Move pull work struct o
u
t of
inp
u
trec
commit
|
commitdiff
|
tree
2019-04-18
Mark Abraham
Improve
s
wapcoo
r
ds session life
t
ime management
commit
|
commitdiff
|
tree
2019-04-17
Mark
Abr
a
h
am
Fi
x
post-
s
ubmi
t
commit
|
commitdiff
|
tree
2019-04-16
Mark A
b
rah
a
m
Removed m
d
run -gcom
commit
|
commitdiff
|
tree
2019-04-13
Mark Abraham
Fix self-cons
i
st
e
ncy tests of hwl
o
c d
a
ta structure
s
commit
|
commitdiff
|
tree
2019-04-12
Mark Abraha
m
Improv
e
warning messages about
d
u
p
licate d
e
finitio
n
s
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraha
m
Start making IMD
a
nd
s
wap model IM
D
M
odule
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Reuse rvecs_di
f
fer in InteractiveMD m
o
dule
commit
|
commitdiff
|
tree
2019-04-10
Mark
Abraham
Make ImdSe
s
sion
i
nto a Pimpl-ed class w
i
t
h
factory
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
Mark Abra
h
am
Reform IMD module
commit
|
commitdiff
|
tree
2019-04-09
Mark Abraham
Fix typ
o
in AVX512 detection code
commit
|
commitdiff
|
tree
2019-04-03
Mar
k
Abraham
Initial deactivation of
g
roup scheme
.
commit
|
commitdiff
|
tree
2019-04-01
Mark
A
b
r
aham
Move MDModules in
i
tialization earlier
commit
|
commitdiff
|
tree
2019-04-01
Mark Abraham
Move e
n
e
r
d
a
t
a
owne
r
ship
t
o mdr
u
nn
e
r
commit
|
commitdiff
|
tree
2019-03-28
Mark Abraha
m
Move Dom
d
ecOpt
i
ons into it
s
o
w
n header
commit
|
commitdiff
|
tree
2019-03-25
Mark A
b
raham
S
u
pport ArrayRef of Enumeratio
n
Arr
a
y
commit
|
commitdiff
|
tree
2019-03-25
M
ark
Abraham
Co
n
vert gmx d
u
mp to
m
o
d
ule
commit
|
commitdiff
|
tree
2019-03-20
Mark Abraham
Clean
up mdrun
help descri
p
tion
commit
|
commitdiff
|
tree
2019-03-20
Mark Abraham
I
m
prove mimic mod
u
le
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraham
Add sup
p
or
t
for s
e
r
i
alizing
32-bit int
e
gers
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraham
Fix
clan
g
warn
i
ng
commit
|
commitdiff
|
tree
2019-03-19
Mark
A
b
raham
Upd
a
te E
l
ectricField module
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraham
Prevented FFTW bui
l
d e
r
rors w
i
th cla
n
g and AVX-512
commit
|
commitdiff
|
tree
2019-03-13
Mark Abr
a
ha
m
Pro
v
ide
reminder of whic
h
nvcc is
in
u
s
e
commit
|
commitdiff
|
tree
2019-03-12
Mark Abraham
Fix mem
o
ry leak
commit
|
commitdiff
|
tree
2019-03-07
Mark
Abra
h
a
m
E
l
iminate md
l
ib/m
d
run
.
h
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraham
Remove ineffective code for writing
more TER fie
l
ds
.
.
.
commit
|
commitdiff
|
tree
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