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Fix log file flag output
2019-09-25
Mar
k
Abraham
F
ix log file
fl
a
g output
commit
|
commitdiff
|
tree
2019-09-24
M
a
r
k Abraham
Fix no-
M
PI
C
UDA build
commit
|
commitdiff
|
tree
2019-09-24
Mark Abraham
Merge "Merge branch release-2019 into mas
t
e
r
"
commit
|
commitdiff
|
tree
2019-09-24
Mar
k
Abraham
Fix clang unused-function
w
ar
n
i
ngs
commit
|
commitdiff
|
tree
2019-09-23
Mark Abr
a
ham
Fixe
s
to b
r
oken CUDA
compiler flags
commit
|
commitdiff
|
tree
2019-09-23
Mark Ab
r
aham
Fix 1D-
1
pulse support
commit
|
commitdiff
|
tree
2019-09-20
Mark
Abr
a
ham
Refactor to create a G
p
uTaskAssignmen
t
s object
commit
|
commitdiff
|
tree
2019-09-19
Mark
A
braham
Use GPU halo excha
n
ge only w
h
en com
p
atible DD is availa
b
le
commit
|
commitdiff
|
tree
2019-09-19
Mark A
b
r
a
ham
Furthe
r
improve getDDGridSetup
commit
|
commitdiff
|
tree
2019-09-16
M
ark
Abr
a
ha
m
Avo
i
d short-range GPU operati
o
n
s
with no work
commit
|
commitdiff
|
tree
2019-09-12
Mark A
b
raham
Disable r
e
p
ort
-
method
s
e
n
d
-
to-end
t
e
s
t
commit
|
commitdiff
|
tree
2019-09-11
Mark Abraham
Make gmx_m
u
ltisim_
t
a C++
obje
c
t
commit
|
commitdiff
|
tree
2019-09-11
Mark Abraham
F
ix multi
-
sim re
s
tart
h
a
n
dli
n
g in co
r
ner cases
commit
|
commitdiff
|
tree
2019-09-10
Ma
r
k Abraham
A
void warning in
no-mpi build
commit
|
commitdiff
|
tree
2019-09-10
Mark Abraham
Use more RAII seman
t
ic
s
with t_commrec
commit
|
commitdiff
|
tree
2019-09-06
Mark
A
b
r
ah
a
m
Cl
e
an up commrec u
n
iformly
commit
|
commitdiff
|
tree
2019-09-05
Mark Abr
a
ham
Update mdrun test comparison inf
r
astructure
commit
|
commitdiff
|
tree
2019-09-03
Mark Abraham
Simplify
e
nergy-fi
l
e co
m
p
a
ris
o
ns
i
n tests
commit
|
commitdiff
|
tree
2019-09-02
Mark Abra
h
am
Move
initialization of clFFT
commit
|
commitdiff
|
tree
2019-08-30
M
ark
Abrah
a
m
F
i
x buil
d
matrices
commit
|
commitdiff
|
tree
2019-08-29
Mark Abraham
More quote
s
commit
|
commitdiff
|
tree
2019-08-28
Mark A
b
raham
Fix integratio
n
issue
s
commit
|
commitdiff
|
tree
2019-08-28
Mark Ab
r
a
ham
Imp
r
oved usability o
f
gr
o
mpp
b
y re
j
ec
t
ing more invalid
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
M
a
r
k
Abraham
Add integrati
o
n te
s
ts for e
x
a
c
t
r
es
t
arts
commit
|
commitdiff
|
tree
2019-08-26
Ma
r
k Abraham
Make FEP rer
u
n
tests c
o
ver the intend
e
d
l
amb
d
a space
commit
|
commitdiff
|
tree
2019-08-26
Mark Abraham
Converte
d
a CUDA con
f
ig
t
o
u
se clang h
o
st
-
only com
p
ilation
commit
|
commitdiff
|
tree
2019-08-26
Mar
k
Abraham
Fix pairlist bug
commit
|
commitdiff
|
tree
2019-08-23
M
ark
Abr
a
ham
Update clan
g
-tidy to clang ve
r
sion 8
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
M
e
rge bra
n
c
h
r
elease-2019
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
I
mprove clang-a
n
a
l
yzer build time
commit
|
commitdiff
|
tree
2019-08-22
Mark
A
braham
Fi
x
release matrix
commit
|
commitdiff
|
tree
2019-08-21
Mark Abraham
Improve orga
n
ization of
LINCS reporting
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Apply clang-tidy-8 readabi
l
ity-uppercase-lit
e
ral-s
u
f
fix
commit
|
commitdiff
|
tree
2019-08-20
M
a
rk Abraha
m
Use potent
i
al-shift as defa
u
lt
m
odifier
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Reduce
c
osi
n
e
a
c
c
e
l
e
ratio
n
quantity properly
commit
|
commitdiff
|
tree
2019-08-20
Mark
A
braham
Fix issue
s
for clang-analyzer-8
commit
|
commitdiff
|
tree
2019-08-19
M
a
rk
A
braham
M
o
de
r
niz
e
t_mat
r
ix,
t
_mapping, t_rgb
commit
|
commitdiff
|
tree
2019-08-19
Mark Abraham
Modern
i
ze t_psdata
commit
|
commitdiff
|
tree
2019-08-16
Mark Abr
a
ham
Update testing
mat
r
ices and
fix wa
r
nings
commit
|
commitdiff
|
tree
2019-08-16
Ma
r
k A
b
raham
Move key
v
a
luetreewriter code
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Sto
p
nbnxm/gr
i
d
.
h de
p
ending on
S
IMD mo
d
ule
commit
|
commitdiff
|
tree
2019-08-15
M
ark Abraham
Remove
run
-
time che
c
k
fr
o
m cal
c
_shifts
commit
|
commitdiff
|
tree
2019-08-14
Mark Abraham
Fix
v
v int
e
grators
commit
|
commitdiff
|
tree
2019-08-13
Mark Abraham
Remove workaroun
d
f
o
r
b
uggy cmake
commit
|
commitdiff
|
tree
2019-08-13
Mark Abraham
Fix icc 19 co
d
egen i
s
sue
commit
|
commitdiff
|
tree
2019-08-12
Mar
k
A
bra
h
am
Quiet warning
commit
|
commitdiff
|
tree
2019-08-12
Ma
r
k Abraham
Fix ocl_kernel target
commit
|
commitdiff
|
tree
2019-08-08
Mar
k
A
b
raham
Fix estimate of the si
z
e
o
f a j
l
ist
commit
|
commitdiff
|
tree
2019-08-08
Mark
A
braham
Init
i
a
li
z
e gmx
_
eki
n
data_t and
t_v
c
m pr
o
perl
y
commit
|
commitdiff
|
tree
2019-08-08
M
a
rk Abr
a
ham
St
o
p
t
e
sting
I
C
C
on Wi
n
dows
commit
|
commitdiff
|
tree
2019-08-06
Mark
A
braha
m
F
i
x f
o
r MSVC+CUDA
commit
|
commitdiff
|
tree
2019-08-05
Mark Abr
a
ham
Add quote
commit
|
commitdiff
|
tree
2019-08-05
Mark Abra
h
a
m
Remove libgromacs_g
e
n
e
ra
t
ed contributi
o
ns
f
r
om Fin
d
CUD
A
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark A
b
ra
h
am
Manag
e
c
ompile
r
flags and
s
ome in
c
lude
op
t
ions per
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Abrah
a
m
I
mprove
u
se of
o
bject libraries
i
n lib
g
romacs
commit
|
commitdiff
|
tree
2019-08-01
M
ark Abraham
Merg
e
"Merge release-2019 into master"
commit
|
commitdiff
|
tree
2019-07-24
Mark Abr
a
ham
Remove tests of
m
a
k
e_unique
commit
|
commitdiff
|
tree
2019-07-23
Mark
A
b
r
aham
Update devel
o
per
g
u
i
de
commit
|
commitdiff
|
tree
2019-07-16
M
a
r
k
Abraha
m
Add
gpubu
f
ferops te
s
t matrix
commit
|
commitdiff
|
tree
2019-07-11
M
ark
A
braha
m
Fix
p
re-subm
i
t bui
l
d matrix and description
commit
|
commitdiff
|
tree
2019-07-08
Mar
k
Abraham
Fix
h
w
loc and sph
i
nx detection
commit
|
commitdiff
|
tree
2019-07-08
M
ark Abraham
Te
s
t specific hwlo
c
version
s
commit
|
commitdiff
|
tree
2019-07-05
Mark Abra
h
am
Improve tests of ind
e
x
block
c
ons
t
ruction
commit
|
commitdiff
|
tree
2019-07-05
Mark Abraha
m
Modernize
F
in
d
Hwloc
.
cmake
commit
|
commitdiff
|
tree
2019-07-04
Mark Abraham
F
u
rther clang-tidy-7 fi
x
commit
|
commitdiff
|
tree
2019-07-04
Mark A
b
raham
Fix clang-tidy-7 is
s
u
es
commit
|
commitdiff
|
tree
2019-07-03
Mark A
b
r
ah
a
m
Reor
d
er
o
ption
s
commit
|
commitdiff
|
tree
2019-07-02
Ma
r
k
Abr
a
ham
Cl
a
rify wording
o
f
release notes
commit
|
commitdiff
|
tree
2019-06-18
Mar
k
Abrah
a
m
Mov
e
co
d
e handling mdrun -gp
u
_id
t
o tas
k
ass
i
gnmen
t
.
.
.
commit
|
commitdiff
|
tree
2019-06-12
Mark Abr
a
ham
Fix p
y
gments detection for sp
h
inx
for doc
s
build
commit
|
commitdiff
|
tree
2019-06-11
Mar
k
Abraham
Use RAII
approaches for hardware information detectio
n
commit
|
commitdiff
|
tree
2019-06-11
M
a
rk
A
b
r
aham
Cl
e
an up multisim, c
o
mmunicati
o
n
,
and REMD code
commit
|
commitdiff
|
tree
2019-06-11
Mark A
b
raham
Initial
i
ze all of gm
x
_domdec_c
o
m
m_t
commit
|
commitdiff
|
tree
2019-05-24
Mark Abraham
Reorder co
d
e before threa
d
-MPI spa
w
ns thre
a
ds
commit
|
commitdiff
|
tree
2019-05-23
Mark Ab
r
ah
a
m
T
e
ach
A
r
rayR
e
fWithPaddin
g
to make a const flavo
u
r
commit
|
commitdiff
|
tree
2019-05-23
Mark Abraham
Rev
e
rt
"Fi
x
ed dvdlambda fo
r
SHAKE + FE"
commit
|
commitdiff
|
tree
2019-05-22
Mark Ab
r
a
h
am
Rew
r
ite starting behavior
commit
|
commitdiff
|
tree
2019-05-22
M
a
rk Ab
r
aham
I
ntroduce tri
-
state enu
m
s for res
t
arts
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraham
M
o
ve functi
o
nality to mdrunut
i
lity
commit
|
commitdiff
|
tree
2019-05-20
Mark Abraham
Fix
e
quati
o
n typo
commit
|
commitdiff
|
tree
2019-05-14
M
a
r
k Abraham
U
p
dat
e
infrastr
u
cture neede
d
for
r
est
a
rt rewrite
commit
|
commitdiff
|
tree
2019-05-08
Mar
k
Abrah
a
m
Provide hook for
forks of GROMACS to describe themselves
commit
|
commitdiff
|
tree
2019-05-07
Mark Abraham
Provide better help for u
s
ing libc++
commit
|
commitdiff
|
tree
2019-05-07
M
ark Abraha
m
Add an example
of using a
n
MPI wrap
p
er comp
i
ler
commit
|
commitdiff
|
tree
2019-05-06
Mar
k
Abraham
Improve how mdrun -noappend names
o
utpu
t
file
s
commit
|
commitdiff
|
tree
2019-05-03
Mark Abraham
M
ore tests
for how mdrun -cpi
restarts han
d
le files
commit
|
commitdiff
|
tree
2019-05-02
M
ark Abraham
En
h
a
nce path s
e
a
rch funct
i
ons
commit
|
commitdiff
|
tree
2019-04-30
Mar
k
A
braham
T
e
st the outpu
t
of "
g
mx mdrun help"
commit
|
commitdiff
|
tree
2019-04-25
Mark
Abrah
a
m
Update style guide about class enums
commit
|
commitdiff
|
tree
2019-04-23
Mark A
b
raha
m
Cl
a
r
ify pushin
g
of int
e
raction
t
ypes
commit
|
commitdiff
|
tree
2019-04-23
Mark A
b
raham
Updated cla
n
g -Wevery
t
hi
n
g ch
e
cks to clang-7
commit
|
commitdiff
|
tree
2019-04-18
Mark A
b
raham
Create g
m
x::c
o
mpat::
o
pt
i
onal
commit
|
commitdiff
|
tree
2019-04-18
Mark Abraham
Move pull work struct
ou
t
of inputrec
commit
|
commitdiff
|
tree
2019-04-18
Mark Abraham
Impr
o
ve swap
c
oords session lifetime
m
a
n
agement
commit
|
commitdiff
|
tree
2019-04-17
Mark Abraham
Fix post-submit
commit
|
commitdiff
|
tree
2019-04-16
Mar
k
Abraham
Removed m
d
run
-
gcom
commit
|
commitdiff
|
tree
2019-04-13
Ma
r
k Abraham
Fix
s
elf-consist
e
ncy
t
es
t
s of hwloc
d
ata structures
commit
|
commitdiff
|
tree
2019-04-12
Mark Abraham
Improve
warning me
s
sages a
b
o
u
t dupl
i
cate
defin
i
tions
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Start making IMD an
d
swap m
o
del
I
MDModu
l
e
commit
|
commitdiff
|
tree
2019-04-10
Mar
k
Abraham
Re
u
s
e
rvecs_differ
i
n InteractiveMD module
commit
|
commitdiff
|
tree
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