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Remove source file with no content
2018-11-05
Mark A
b
raham
Remove source f
i
l
e with no content
commit
|
commitdiff
|
tree
2018-11-02
M
a
rk Abraham
Q
u
iet un
u
s
e
d vari
a
ble w
a
rnings
commit
|
commitdiff
|
tree
2018-11-01
Mark Abraham
Dis
a
ble ccache by default
commit
|
commitdiff
|
tree
2018-10-30
Mar
k
Abraha
m
Improve ccache im
p
lement
a
tion
commit
|
commitdiff
|
tree
2018-10-30
Mark Abraham
Re
n
ame t
o
GMX_OPENCL_NB_CLU
S
TER
_
SIZE
commit
|
commitdiff
|
tree
2018-10-30
Mark Ab
r
aham
U
pda
t
es to
d
o
cs for OpenCL support
commit
|
commitdiff
|
tree
2018-10-26
Mark Abraham
Merge "Mer
g
e br
a
nc
h
rel
e
ase-20
1
8 into
rel
e
a
se-2019
.
.
.
commit
|
commitdiff
|
tree
2018-10-26
Mark Ab
r
aham
Me
r
g
e
branch r
e
lease-2018 int
o
release-20
1
9
commit
|
commitdiff
|
tree
2018-10-25
Mark Ab
r
aham
Introduce ArrayR
e
fWithPadding
commit
|
commitdiff
|
tree
2018-10-16
Mark
Abraham
Eliminated t_i
f
unc fro
m
t_interaction_fun
c
tion
commit
|
commitdiff
|
tree
2018-10-16
Mark A
b
raham
T
a
sk assignment for bond
e
d inter
a
ctions on
C
UDA
G
PUs
commit
|
commitdiff
|
tree
2018-10-16
Mark Ab
r
a
ham
Fix c
o
m
p
i
l
er issues
commit
|
commitdiff
|
tree
2018-10-16
Mark Abrah
a
m
R
e
moved suppo
r
t for NVID
I
A CC
2
.
x devic
e
s
(
c
odename
.
.
.
commit
|
commitdiff
|
tree
2018-10-15
Mark Abraham
Improve rob
u
stness of end-to-
e
nd test
i
ng
commit
|
commitdiff
|
tree
2018-10-15
Mark Abra
h
a
m
C
r
eate
E
xclusio
n
Blocks
commit
|
commitdiff
|
tree
2018-10-15
Mark Abr
a
ham
De-du
p
licating md
r
un
s
e
tup
commit
|
commitdiff
|
tree
2018-10-14
Mark Abraha
m
F
ix compile
r
warnings
commit
|
commitdiff
|
tree
2018-10-13
Mark
A
brah
a
m
Quiet compiler warni
n
gs
commit
|
commitdiff
|
tree
2018-10-13
Ma
r
k A
b
raham
D
e
preca
t
e various f
u
nctionalit
y
in
G
R
OMACS 2019
commit
|
commitdiff
|
tree
2018-10-12
Mark Abraham
Exclude gmxapi
s
our
c
e files from incl
u
de
s
orting
commit
|
commitdiff
|
tree
2018-10-11
Mark Abr
a
ham
Fix PaddedVector issue
s
commit
|
commitdiff
|
tree
2018-10-11
Ma
r
k
Abraham
Open m
d
run log file
o
nly
once
commit
|
commitdiff
|
tree
2018-10-09
M
a
rk Abraham
F
i
x
D
omde
c
Opti
o
n
s defaul
t
commit
|
commitdiff
|
tree
2018-10-08
Ma
r
k Abraham
Disa
b
le FPE expl
i
citl
y
for
TPI force calculation
commit
|
commitdiff
|
tree
2018-10-08
Mark Abraham
Imple
m
ent PaddedVe
c
tor
commit
|
commitdiff
|
tree
2018-10-08
M
a
rk Abraham
More upda
t
e
s to test matr
i
x
commit
|
commitdiff
|
tree
2018-10-08
Mark Abr
a
ham
Fix
make tes
t
commit
|
commitdiff
|
tree
2018-10-07
M
a
rk Ab
r
aham
Test with gcc 8 and
cuda 10
commit
|
commitdiff
|
tree
2018-10-05
Mark Abraham
C
heck log and other files diff
e
rently dur
i
ng appen
d
ing
.
.
.
commit
|
commitdiff
|
tree
2018-10-05
Mark Ab
r
a
h
a
m
Change
to
test TSAN
w
ith clang and
libomp
commit
|
commitdiff
|
tree
2018-10-04
Mark
A
brah
a
m
Replace
C
UD
A
c
all deprecated
in CUDA 10
commit
|
commitdiff
|
tree
2018-10-04
Mark Abr
a
ham
Extract helper fu
n
ctions for preparing for
a
ppendi
n
g
commit
|
commitdiff
|
tree
2018-10-04
M
a
rk Abraham
Simplify EM usage of mdebin
commit
|
commitdiff
|
tree
2018-10-03
Mark A
b
raham
Use
fast r
e
tur
n
s in m
d
5 comp
u
tation
commit
|
commitdiff
|
tree
2018-10-03
Mark Abra
h
am
Add e
n
d-to-end
tests of
e
n
ergy
m
inimization
commit
|
commitdiff
|
tree
2018-10-03
Mark Abraham
Ba
s
i
c
moderniz
a
tion o
f
md5 han
d
ling
commit
|
commitdiff
|
tree
2018-10-02
Mark Abr
a
ham
Reduce
mdr
u
n t
e
st
s
using group sche
m
e
commit
|
commitdiff
|
tree
2018-10-01
Ma
r
k Abr
a
ham
Fix gcc-8
wa
r
nings about st
r
ings
commit
|
commitdiff
|
tree
2018-10-01
Mark
A
b
r
ah
a
m
A
dd rel
e
ase notes for removing non-rep
r
oducibl
e
aspects
commit
|
commitdiff
|
tree
2018-10-01
Mark Abraham
Tes
t
s for md5 comp
u
t
a
tion on open file
s
commit
|
commitdiff
|
tree
2018-09-29
Mark Abraham
R
e
m
o
ve NVML s
u
pp
o
rt
commit
|
commitdiff
|
tree
2018-09-29
Ma
r
k Abraham
Stop ICC ICE
commit
|
commitdiff
|
tree
2018-09-28
Mark Abraha
m
Use more default in
i
tializat
i
on of mdr
u
n
stru
c
t
s
commit
|
commitdiff
|
tree
2018-09-28
Mark Abrah
a
m
Make some
s
ymbo
l
s
in gm
x
pr
e
-config
.
h a
l
way
s
defin
e
d
commit
|
commitdiff
|
tree
2018-09-26
Mark Abra
h
a
m
C
larify
d
istinct paths for mdru
n
l
o
g file
h
and
l
ing
commit
|
commitdiff
|
tree
2018-09-24
Mark
A
b
r
aha
m
F
ix
D
oxygen links
commit
|
commitdiff
|
tree
2018-09-23
Mark Abraha
m
Leak
less from gromp
p
p with cm
a
p
commit
|
commitdiff
|
tree
2018-09-20
Mark Abr
a
ham
Up
d
ate to test with c
l
ang-
7
commit
|
commitdiff
|
tree
2018-09-19
Mark
Abraham
F
ix
bug
wit
h
s
tate natoms in membed
commit
|
commitdiff
|
tree
2018-09-18
M
a
rk Ab
r
ah
a
m
Separate
d
partitioning and dlb co
d
e within domd
e
c
commit
|
commitdiff
|
tree
2018-09-18
Mark
Abraham
A
d
d not
_
nu
l
l from GSL
commit
|
commitdiff
|
tree
2018-09-13
Ma
r
k Abr
a
ham
Elimina
t
e main
.
h
commit
|
commitdiff
|
tree
2018-09-11
M
a
rk Abraham
Replace
C-style librar
y
f
i
le handli
n
g with
R
AII
a
pproac
h
es
commit
|
commitdiff
|
tree
2018-09-11
M
ark Abrah
a
m
Improve DD loggi
n
g
commit
|
commitdiff
|
tree
2018-09-11
Mark
A
braham
Replace read
C
onformation with T
o
pologyInf
o
rma
t
ion
commit
|
commitdiff
|
tree
2018-09-09
Mark Abraham
Change TopologyIn
f
orma
t
ion implementati
o
n
commit
|
commitdiff
|
tree
2018-09-07
Ma
r
k Abraham
Fix grom
p
p memor
y
leaks
commit
|
commitdiff
|
tree
2018-09-07
Mark Abraham
Minor
f
i
x
es to GPU bui
l
d system
commit
|
commitdiff
|
tree
2018-09-07
Mark Ab
r
aham
Separate s
i
mulatio
n
dat
a
base used in tests
commit
|
commitdiff
|
tree
2018-09-05
Mark A
b
raham
Be quieter when fail
i
ng to detect GPUs
commit
|
commitdiff
|
tree
2018-09-04
Ma
r
k Abrah
a
m
Clarify initial DD cell choice with press
u
r
e
cou
p
li
n
g
commit
|
commitdiff
|
tree
2018-08-30
Mark
A
b
r
a
ham
Update testi
n
g matr
i
ces f
o
r
c
overage and
s
p
e
ed
commit
|
commitdiff
|
tree
2018-08-29
Mark Abra
h
am
Mer
g
e branch
release-2018
commit
|
commitdiff
|
tree
2018-08-29
Ma
r
k
A
b
r
aham
Move clang-tidy build
commit
|
commitdiff
|
tree
2018-08-28
Mark Abraham
Fix more clang-tidy issues
commit
|
commitdiff
|
tree
2018-08-27
Mark
Abraham
F
i
x
u
se of nullptr
commit
|
commitdiff
|
tree
2018-08-24
Mark Abraham
F
i
x bu
i
ld without TNG
commit
|
commitdiff
|
tree
2018-08-24
Mark Abraham
Me
r
ge
b
r
a
nc
h
release-2018
commit
|
commitdiff
|
tree
2018-08-22
Mark Abraham
Fix
handl
i
ng of counter resets
commit
|
commitdiff
|
tree
2018-08-22
Mark Abraham
Permit PME
o
n GPUs onl
y
for dynamical integrators
commit
|
commitdiff
|
tree
2018-08-21
M
a
rk Abraham
Re
-
implemented
m
drun
-
r
erun tests
commit
|
commitdiff
|
tree
2018-08-21
Mark Abraham
Fix assertions for
S
D update
commit
|
commitdiff
|
tree
2018-08-14
M
ark A
b
raham
Fix enforced rotat
i
on energy output
commit
|
commitdiff
|
tree
2018-08-05
Mark Abraham
Reform
enforced ro
t
ati
o
n work
i
ng data
commit
|
commitdiff
|
tree
2018-07-31
Ma
r
k A
b
ra
h
a
m
Clean up inputrec s
t
ruct
s
commit
|
commitdiff
|
tree
2018-07-30
Mark
Abraham
Fix CG
with
multiple
d
o
m
ains
commit
|
commitdiff
|
tree
2018-07-18
M
ar
k
Abraham
Fix pre-submit mat
r
ix
commit
|
commitdiff
|
tree
2018-07-17
Mark Abraham
Upda
t
e clang static
ana
l
yzer to v
e
rsion 6
commit
|
commitdiff
|
tree
2018-07-16
M
ark
A
br
a
h
am
Updated infra
s
truct
u
re for comparing
m
drun
output
in
.
.
.
commit
|
commitdiff
|
tree
2018-07-16
Ma
r
k Abrah
a
m
R
eplacement for
p
db
2
gmx tests
commit
|
commitdiff
|
tree
2018-07-12
Mark Abraham
Bump
minimum
MSVC version to 2017
commit
|
commitdiff
|
tree
2018-07-11
Mar
k
Abraham
Split TopologyInformation
into its own header
commit
|
commitdiff
|
tree
2018-07-10
Mark Abraham
Add i
n
frastructure for tools cleanup
commit
|
commitdiff
|
tree
2018-07-08
Mar
k
Abraham
Clarify the imp
l
ementation of selection -ofpdb out
p
ut
commit
|
commitdiff
|
tree
2018-07-06
Mark Ab
r
aham
Use fewer gc
c
-4
.
8 conf
i
gurati
o
n
s
commit
|
commitdiff
|
tree
2018-07-06
M
a
rk Abraham
Fix
w
arnings in in
t
e
r
nal x
d
r
c
ode
commit
|
commitdiff
|
tree
2018-07-06
Mark Abraham
Merge "Merge
r
elease-2018 into master"
commit
|
commitdiff
|
tree
2018-07-03
Mark Abraham
Fix
c
lang CUDA bui
l
d
commit
|
commitdiff
|
tree
2018-07-02
Mark Abraham
Remove so
m
e pi
e
c
e
s fro
m
forcerec
.
h
commit
|
commitdiff
|
tree
2018-06-29
M
ark
A
b
raham
New quote
f
rom ISC2018
commit
|
commitdiff
|
tree
2018-06-25
Ma
r
k
A
b
rah
a
m
Test both
i
n
ternal an
d
externa
l
clFF
T
build in J
e
nkins
commit
|
commitdiff
|
tree
2018-06-25
M
ark Abraha
m
Fix unused variable warnings
commit
|
commitdiff
|
tree
2018-06-22
Mar
k
Abraham
U
p
date energy and trajector
y
f
r
ame
t
y
p
es
commit
|
commitdiff
|
tree
2018-06-14
Mark Abra
h
am
Updated to prepare fo
r
2018
.
3 release
commit
|
commitdiff
|
tree
2018-06-14
Ma
r
k Ab
r
aham
Version 2018
.
2
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraham
Call Constraints::setConstrain
t
s with
o
the
r
setu
p
code
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraham
Fix premature reporting of acti
o
n when
GPUs are
not
.
.
.
commit
|
commitdiff
|
tree
2018-06-13
M
ark Abraham
Use in
i
tializer lis
t
s for Lincs
and Task
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraham
Use
m
ore con
t
ainers
a
nd views for constrain
t
s
c
ode
commit
|
commitdiff
|
tree
2018-06-13
Mark Abra
h
am
U
p
date
t
o
p-level
R
EADME
commit
|
commitdiff
|
tree
next