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Remove source file with no content
2018-11-05
Mark Abr
a
ham
Remove source
file wit
h
no content
commit
|
commitdiff
|
tree
2018-11-02
Ma
r
k Abraham
Q
uiet
u
nused variable warnings
commit
|
commitdiff
|
tree
2018-11-01
Ma
r
k Abr
a
ham
Disable
ccache
b
y default
commit
|
commitdiff
|
tree
2018-10-30
M
a
r
k
Abraha
m
Improve ccache
implementatio
n
commit
|
commitdiff
|
tree
2018-10-30
Mark Abrah
a
m
Rename
t
o GMX_OPEN
C
L
_
NB_CL
U
STE
R
_SIZE
commit
|
commitdiff
|
tree
2018-10-30
Mark Ab
r
a
ham
U
pdates to docs for OpenCL suppor
t
commit
|
commitdiff
|
tree
2018-10-26
Mark Abraham
Merge
"Merge br
a
nch rel
e
a
s
e
-
201
8
into release-2019
.
.
.
commit
|
commitdiff
|
tree
2018-10-26
Mark Abraham
M
e
rge branch release-2018 in
t
o r
e
l
ease-
2
019
commit
|
commitdiff
|
tree
2018-10-25
Mark Abraham
Introduc
e
Arr
a
yRefWi
t
hPaddi
n
g
commit
|
commitdiff
|
tree
2018-10-16
Ma
r
k
Ab
r
aham
Elimin
a
t
ed t
_
ifun
c
f
r
om t_intera
c
tion_fun
c
tion
commit
|
commitdiff
|
tree
2018-10-16
Mark Abra
h
am
Task assi
g
nment for
bond
e
d inte
r
a
c
tions on CUDA G
P
Us
commit
|
commitdiff
|
tree
2018-10-16
Mark Abrah
a
m
Fix compiler issues
commit
|
commitdiff
|
tree
2018-10-16
Mark
A
b
r
ah
a
m
Remove
d
s
u
pport
f
or NV
I
DI
A
C
C 2
.
x devic
e
s
(cod
e
n
ame
.
.
.
commit
|
commitdiff
|
tree
2018-10-15
Ma
r
k Abr
a
ham
I
m
prove robustness of end-to
-
end testing
commit
|
commitdiff
|
tree
2018-10-15
Mark
A
br
a
ha
m
Crea
t
e
ExclusionB
l
ocks
commit
|
commitdiff
|
tree
2018-10-15
Mark Abraham
De-duplicating mdru
n
setup
commit
|
commitdiff
|
tree
2018-10-14
Mar
k
Abraha
m
F
i
x compiler
warnings
commit
|
commitdiff
|
tree
2018-10-13
M
ark Abraham
Qui
e
t
c
o
mpile
r
warnings
commit
|
commitdiff
|
tree
2018-10-13
Mark Abrah
a
m
Deprec
a
te va
r
i
o
us functionali
t
y in GROMACS 2019
commit
|
commitdiff
|
tree
2018-10-12
M
ark Abr
a
ham
Excl
u
de gmxapi
source files from include sorting
commit
|
commitdiff
|
tree
2018-10-11
Mark Abra
h
am
Fix
Pad
d
edVector issues
commit
|
commitdiff
|
tree
2018-10-11
Mark
Abraham
Open
m
drun log file only
o
n
ce
commit
|
commitdiff
|
tree
2018-10-09
Mark Abraham
Fix D
o
mdecO
p
tions default
commit
|
commitdiff
|
tree
2018-10-08
Mar
k
Abra
h
am
Disabl
e
FPE expli
c
i
tly for
T
P
I
f
orc
e
calc
u
lation
commit
|
commitdiff
|
tree
2018-10-08
M
a
rk Abraham
Implement Pa
d
dedVect
o
r
commit
|
commitdiff
|
tree
2018-10-08
Mar
k
Abraham
More updat
e
s
t
o test matr
i
x
commit
|
commitdiff
|
tree
2018-10-08
Ma
r
k Abraha
m
Fix make test
commit
|
commitdiff
|
tree
2018-10-07
Mark
A
braham
Test
with gcc 8 and
cuda 10
commit
|
commitdiff
|
tree
2018-10-05
Mark Abraham
Check
l
og and other files differently during appending
.
.
.
commit
|
commitdiff
|
tree
2018-10-05
Ma
r
k Abraham
Change
to te
s
t TSAN
wit
h
clang and libom
p
commit
|
commitdiff
|
tree
2018-10-04
Ma
r
k Abraham
Re
p
lace
CUD
A
call dep
r
e
c
ated in CUDA
1
0
commit
|
commitdiff
|
tree
2018-10-04
Mar
k
Abraham
Extract helper functions
f
o
r
preparing for appendi
n
g
commit
|
commitdiff
|
tree
2018-10-04
Mark Abrah
a
m
Simplify EM usage of mdeb
i
n
commit
|
commitdiff
|
tree
2018-10-03
M
a
rk Abraham
Use fast returns in md
5
co
m
pu
t
ation
commit
|
commitdiff
|
tree
2018-10-03
Mark Abraham
Add end-to-end tests of energy minimization
commit
|
commitdiff
|
tree
2018-10-03
Mark Abraham
Basi
c
moder
n
ization
of md5 handling
commit
|
commitdiff
|
tree
2018-10-02
Mark
A
b
rah
a
m
Reduce mdrun test
s
usi
n
g group scheme
commit
|
commitdiff
|
tree
2018-10-01
Mark Abrah
a
m
Fix gcc-8 wa
r
nings about stri
n
gs
commit
|
commitdiff
|
tree
2018-10-01
M
a
rk Ab
r
aham
A
d
d releas
e
notes
f
o
r
removing non-reproducible aspects
commit
|
commitdiff
|
tree
2018-10-01
M
ark Abra
h
am
Tests for md
5
computatio
n
on open fil
e
s
commit
|
commitdiff
|
tree
2018-09-29
M
a
rk Abraham
Remove NV
M
L supp
o
r
t
commit
|
commitdiff
|
tree
2018-09-29
Mark Ab
r
aham
S
t
op
I
CC
ICE
commit
|
commitdiff
|
tree
2018-09-28
M
ark A
b
raham
Us
e
more defaul
t
initialization of md
r
un st
r
u
c
ts
commit
|
commitdiff
|
tree
2018-09-28
M
a
rk A
b
r
a
ha
m
Make some s
y
mb
o
ls in gmxp
r
e-config
.
h always defined
commit
|
commitdiff
|
tree
2018-09-26
Mark
A
braham
Clar
i
fy distinct paths for mdrun log
file ha
n
d
ling
commit
|
commitdiff
|
tree
2018-09-24
Mark Abrah
a
m
Fix
D
ox
y
gen links
commit
|
commitdiff
|
tree
2018-09-23
Ma
r
k Ab
r
aham
Leak le
s
s from grompp
p
wi
t
h cmap
commit
|
commitdiff
|
tree
2018-09-20
M
a
rk Abraham
U
pdate to t
e
st with clang-7
commit
|
commitdiff
|
tree
2018-09-19
M
ar
k
Abraham
Fix bug wit
h
state nat
o
ms
i
n me
m
b
e
d
commit
|
commitdiff
|
tree
2018-09-18
Mark
A
b
ra
h
am
Separated pa
r
titioning and dlb code w
i
thin do
m
dec
commit
|
commitdiff
|
tree
2018-09-18
Mark Abraham
Add
not_null from
G
S
L
commit
|
commitdiff
|
tree
2018-09-13
Mark Abraham
Eliminate main
.
h
commit
|
commitdiff
|
tree
2018-09-11
Mark Abraha
m
R
e
plac
e
C-style
l
i
brary file h
a
ndling
w
it
h
RAII a
p
pr
o
aches
commit
|
commitdiff
|
tree
2018-09-11
Ma
r
k Abraham
Im
p
rove
D
D
l
o
g
ging
commit
|
commitdiff
|
tree
2018-09-11
Mark Ab
r
aham
Replace readConf
o
rma
t
ion with Topolo
g
yI
n
form
a
tion
commit
|
commitdiff
|
tree
2018-09-09
Mark Abr
a
ham
C
han
g
e TopologyInformation implementation
commit
|
commitdiff
|
tree
2018-09-07
Mark
A
bra
h
am
Fix grompp
m
emory leaks
commit
|
commitdiff
|
tree
2018-09-07
Mark Abra
h
am
Minor fix
e
s to GPU build sy
s
tem
commit
|
commitdiff
|
tree
2018-09-07
Mar
k
Abra
h
am
Separate si
m
ulatio
n
database u
s
e
d
in tes
t
s
commit
|
commitdiff
|
tree
2018-09-05
Mark Ab
r
aham
B
e quieter when f
a
i
ling to d
e
tect
G
PUs
commit
|
commitdiff
|
tree
2018-09-04
Mark A
b
raham
C
larify initial DD cell choice with pressure coupling
commit
|
commitdiff
|
tree
2018-08-30
Mark
A
braham
Updat
e
testin
g
matrices for co
v
era
g
e
and speed
commit
|
commitdiff
|
tree
2018-08-29
Mark Ab
r
aha
m
Merg
e
br
a
nch r
e
lease-2018
commit
|
commitdiff
|
tree
2018-08-29
M
a
rk
A
braham
Move
c
l
a
n
g-tidy
bui
l
d
commit
|
commitdiff
|
tree
2018-08-28
Mark Abraham
Fix mor
e
c
la
n
g-tidy
i
ssues
commit
|
commitdiff
|
tree
2018-08-27
M
a
rk
Ab
r
aham
Fix use of nullptr
commit
|
commitdiff
|
tree
2018-08-24
Mark Abraha
m
Fix build without TNG
commit
|
commitdiff
|
tree
2018-08-24
Mark Abraham
Merge branch rel
e
ase-2018
commit
|
commitdiff
|
tree
2018-08-22
Mark Abr
a
ham
Fix
h
andling of coun
t
er reset
s
commit
|
commitdiff
|
tree
2018-08-22
Mark Abraham
Permit P
M
E on GPUs only for dyna
m
ical integrators
commit
|
commitdiff
|
tree
2018-08-21
Mark Abraham
R
e
-implemen
t
e
d
mdrun
-rerun tests
commit
|
commitdiff
|
tree
2018-08-21
Mark Abraham
Fix asserti
o
ns
f
or SD update
commit
|
commitdiff
|
tree
2018-08-14
M
a
rk Abraham
F
i
x enforced
rotatio
n
energy out
p
u
t
commit
|
commitdiff
|
tree
2018-08-05
M
a
rk Abr
a
h
a
m
Ref
o
rm enforced rotation working dat
a
commit
|
commitdiff
|
tree
2018-07-31
Mark Abraham
Clean up input
r
ec
s
truc
t
s
commit
|
commitdiff
|
tree
2018-07-30
M
a
r
k Abraham
Fix CG with multiple
d
omains
commit
|
commitdiff
|
tree
2018-07-18
Mar
k
Abraham
F
i
x pre
-
submit mat
r
i
x
commit
|
commitdiff
|
tree
2018-07-17
M
ark
A
braham
Update clang static analyzer
to vers
i
on 6
commit
|
commitdiff
|
tree
2018-07-16
M
ark Ab
r
aham
Up
d
ated infrastruct
u
re for comparing mdrun
o
utput
i
n
.
.
.
commit
|
commitdiff
|
tree
2018-07-16
Mark Abraham
Repl
a
cement for pd
b
2gmx tests
commit
|
commitdiff
|
tree
2018-07-12
Ma
r
k Abraham
Bump mi
n
imum MSVC version to
2
017
commit
|
commitdiff
|
tree
2018-07-11
M
a
r
k
Abra
h
am
Split Topology
I
nf
o
rmation i
n
to its own
heade
r
commit
|
commitdiff
|
tree
2018-07-10
Ma
r
k Ab
r
aham
Add
infrastructure for
t
o
o
ls
cl
e
a
nup
commit
|
commitdiff
|
tree
2018-07-08
Mark Abr
a
h
a
m
C
larify t
h
e implementation of sel
e
ction -ofpdb output
commit
|
commitdiff
|
tree
2018-07-06
Mark Abraham
Use
f
ewer
gc
c
-4
.
8 confi
g
urations
commit
|
commitdiff
|
tree
2018-07-06
Mark Abraham
Fix wa
r
nings in int
e
r
nal
x
dr
c
o
de
commit
|
commitdiff
|
tree
2018-07-06
Mark A
b
raha
m
Merge "Merge
release-20
1
8 into master"
commit
|
commitdiff
|
tree
2018-07-03
Mark
Abraham
Fix clan
g
CUDA build
commit
|
commitdiff
|
tree
2018-07-02
M
ark Abr
a
ham
Remove some
p
ieces from force
r
ec
.
h
commit
|
commitdiff
|
tree
2018-06-29
Mark Abrah
a
m
New
quo
t
e
f
r
om I
S
C20
1
8
commit
|
commitdiff
|
tree
2018-06-25
M
a
rk Abra
h
am
Test b
o
th int
e
rnal an
d
ex
t
e
rnal
c
lFFT b
u
ild in Jenkin
s
commit
|
commitdiff
|
tree
2018-06-25
Mark Abraham
F
i
x
unused varia
b
le warni
n
gs
commit
|
commitdiff
|
tree
2018-06-22
Mark Abraham
Upd
a
t
e
energy and trajectory f
r
a
m
e
t
y
pes
commit
|
commitdiff
|
tree
2018-06-14
M
ar
k
Ab
r
ah
a
m
Updated to prepar
e
for 2018
.
3
release
commit
|
commitdiff
|
tree
2018-06-14
Mark
A
braham
V
ersion 2018
.
2
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraham
Call Constraint
s
::setC
o
nstr
a
ints with oth
e
r setup code
commit
|
commitdiff
|
tree
2018-06-13
M
a
rk Abraham
F
ix premature repo
r
ting of action when
G
PUs
a
r
e
not
.
.
.
commit
|
commitdiff
|
tree
2018-06-13
Ma
r
k Abraham
Use init
i
alize
r
lists for Lincs a
n
d T
a
sk
commit
|
commitdiff
|
tree
2018-06-13
M
a
rk Abrah
a
m
Use more
c
ontainers
and
v
i
e
ws
for constraints code
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraham
Up
d
ate
t
op-l
e
vel R
E
ADME
commit
|
commitdiff
|
tree
next