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Fix segmentation fault in do_dssp
2020-04-27
Paul
B
au
e
r
F
ix segmentation fault in do_dssp
commit
|
commitdiff
|
tree
2020-04-25
Mark Abraha
m
Mov
e
configura
t
ion
o
f
g
lob
a
l
headers
commit
|
commitdiff
|
tree
2020-04-25
Paul Bauer
F
ix copyrigh
t
header
commit
|
commitdiff
|
tree
2020-04-25
Roland S
c
hulz
Fix
MSVC 201
9
w
ar
n
ings
commit
|
commitdiff
|
tree
2020-03-30
Mark Ab
r
aham
S
et
buf
f
ers app
r
opriately so
.
xpm fi
l
es can be read
.
commit
|
commitdiff
|
tree
2020-03-17
Berk
H
e
ss
D
isable Ew
a
ld dipole correction without DD
commit
|
commitdiff
|
tree
2020-03-02
Berk Hess
Fix cen
t
er of
m
ass motio
n
removal
w
ith frozen atoms
commit
|
commitdiff
|
tree
2020-03-02
Artem Zhmurov
Update
t
he m
e
ssa
g
e on whether
update a
n
d constraints
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
P
a
ul Bauer
Remove fro
z
en
atoms from VCM group
s
commit
|
commitdiff
|
tree
2020-02-27
Pa
s
c
al Merz
Loosen gm
x
api
s
t
o
psign
a
ler te
s
t
commit
|
commitdiff
|
tree
2020-02-27
P
ascal Merz
Extract
a
n
d expose function to deter
m
ine whe
t
her mo
l
ecules
.
.
.
commit
|
commitdiff
|
tree
2020-02-26
Szilárd
P
áll
Remove
o
utdated PME-GPU limitation in
user guide
commit
|
commitdiff
|
tree
2020-02-25
Magnus
Lu
n
dborg
Fix
o
ut of sync checkpoint
f
iles in simulations
s
har
i
ng
.
.
.
commit
|
commitdiff
|
tree
2020-02-24
Paul Bauer
Fix clang-
6
image templ
a
te
commit
|
commitdiff
|
tree
2020-01-29
P
aul
Ba
u
er
Wo
r
karound for G
i
t
lab archiv
e
size
commit
|
commitdiff
|
tree
2020-01-17
P
a
u
l Bauer
Fix bad link
i
n
d
evel
o
p
e
r docs
commit
|
commitdiff
|
tree
2020-01-17
B
erk
Hess
Add check for shells
and GPU
upda
t
e
commit
|
commitdiff
|
tree
2020-01-13
Paul Bauer
Reve
r
t
"Exc
l
ude
b
uild-system files fr
o
m
CPac
k
"
commit
|
commitdiff
|
tree
2020-01-13
Ch
r
isto
p
h J
u
nghans
gmxManag
e
MP
I
.
cmake: c
o
nvert MPI
F
L
A
G
S to
lists
commit
|
commitdiff
|
tree
2020-01-03
M
.
Eric I
r
rg
a
ng
Remove t
r
ansitiona
l
l
in
k
s
f
or onl
i
ne gmxapi
Python
.
.
.
commit
|
commitdiff
|
tree
2020-01-01
Paul Bau
e
r
GROM
A
CS 202
0
releas
e
commit
|
commitdiff
|
tree
2020-01-01
Eri
k
Lindahl
Add link to
p
aper expl
a
ining G
R
OMOS twin-range
i
ssues
.
commit
|
commitdiff
|
tree
2019-12-31
Ma
r
k Abraham
Avoid 386 O3 codegen bug eve
n
m
o
re
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmurov
Inf
o
rm use
r
w
hy forcing GPU up
d
ate is n
o
t poss
i
b
l
e
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmurov
Add d
e
s
c
ription of GMX_FOR
C
E_
U
PDATE_
D
EFAULT_
G
PU
d
ev
.
.
.
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmurov
Fix gpuupdate
matrix
commit
|
commitdiff
|
tree
2019-12-28
Artem Zhmur
o
v
C
h
a
n
ge the behavi
o
r of the GPU up
d
ate UI
commit
|
commitdiff
|
tree
2019-12-28
M
a
rk Ab
r
a
h
am
Merge "Merge origin/release-2
0
19 into
r
elea
s
e-20
2
0
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Paul Bau
e
r
Re
m
ov
e
m
e
m
b
ed
fro
m
fe
a
tu
r
es
commit
|
commitdiff
|
tree
2019-12-20
S
zilárd Pál
l
Enabl
e
buff
e
r
ops when GMX_GPU_DD_COMMS is set
commit
|
commitdiff
|
tree
2019-12-19
P
a
ul Bauer
Fix regressionte
s
ts failing with ctest
commit
|
commitdiff
|
tree
2019-12-18
Paul
B
aue
r
Ignore build
h
ost for CI builds
commit
|
commitdiff
|
tree
2019-12-17
Mark Abraham
Fix that tests
inten
d
ed
for mu
l
tiple ranks run that
w
ay
commit
|
commitdiff
|
tree
2019-12-16
Szilárd Páll
Fix th
e
G
PU bonded stream
w
it
h
1 PP + 1
PME rank
commit
|
commitdiff
|
tree
2019-12-15
C
h
ristian Blau
F
i
x densityfitting stalling and energies
commit
|
commitdiff
|
tree
2019-12-14
Mark Abra
h
am
Simplify gmxa
p
i RPATH handling
commit
|
commitdiff
|
tree
2019-12-12
Artem Zhmuro
v
All
o
w using GPU upd
a
te with DD
and update groups
commit
|
commitdiff
|
tree
2019-12-11
Mark Abraham
Documen
t
DOMAIN
D
E
COM
P
(cr)
c
orrectl
y
commit
|
commitdiff
|
tree
2019-12-04
M
a
rk Abraham
Added Ope
n
CL build to release matrix
commit
|
commitdiff
|
tree
2019-12-04
Mark Abraham
Removed unnece
s
sary
l
in
k
_d
i
rectories command for gtest
commit
|
commitdiff
|
tree
2019-11-29
Paul B
a
uer
F
i
x build error without thread or r
e
g
ular mpi
commit
|
commitdiff
|
tree
2019-11-29
Mark Abraham
Merge b
r
anch relea
s
e-2019
into
r
e
lease-2020
commit
|
commitdiff
|
tree
2019-11-29
Artem Zhmurov
Rename some variables i
n
GPU
Update
commit
|
commitdiff
|
tree
2019-11-28
P
a
ul
Bauer
Check for using correct
h
wloc head
e
rs and runtim
e
commit
|
commitdiff
|
tree
2019-11-28
Artem Zhmur
o
v
Clear
d
evice
f
orc
e
b
u
ffe
r
if it was re
a
l
l
oca
t
ed
commit
|
commitdiff
|
tree
2019-11-27
A
rtem Zhmurov
A
d
d me
t
hod fo
r
coordinate
s
scalin
g
into
GPU update
.
.
.
commit
|
commitdiff
|
tree
2019-11-27
M
.
Eric Irrgang
Add gmxapi
_
exte
n
s
i
o
n tests to 'tests' t
a
rget
.
commit
|
commitdiff
|
tree
2019-11-27
Alan Gray
Event
-
based Dependency for GPU Force Halo E
x
change
commit
|
commitdiff
|
tree
2019-11-26
Mark
Abraham
Impr
o
ve ha
n
dling of
task-assignme
n
t exceptions
commit
|
commitdiff
|
tree
2019-11-25
Alan
Gray
Fix race condition in GPU X halo
e
xchange
wi
t
h
GPU
.
.
.
commit
|
commitdiff
|
tree
2019-11-24
Christian Bla
u
I
n
Mem
o
rySerializer with endianes
s
swap
.
commit
|
commitdiff
|
tree
2019-11-21
Ma
r
k Abraham
New cool qu
o
te
commit
|
commitdiff
|
tree
2019-11-20
A
rtem Zhmu
r
ov
Add D2H copies for
t
he check
p
o
inti
n
g
commit
|
commitdiff
|
tree
2019-11-20
Artem Zhmurov
Move the copy of the v
e
loci
t
ies for
the
outp
u
t
c
lose
r
.
.
.
commit
|
commitdiff
|
tree
2019-11-20
Be
r
k
H
ess
Quiet pd
b
2g
m
x
a
nd use gmx_
f
atal
commit
|
commitdiff
|
tree
2019-11-20
M
.
Eric
I
rrg
a
ng
Remove
s
tub content from gmxapi docs
.
commit
|
commitdiff
|
tree
2019-11-16
Mark Abra
h
am
R
elaxed listed force
s
t
est toler
a
nc
e
s
commit
|
commitdiff
|
tree
2019-11-06
Berk Hess
De
p
recated
s
c-r-power=48
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
Add build for clang-forma
t
commit
|
commitdiff
|
tree
2019-11-04
Paul Bau
e
r
Split
u
p source code formatting s
c
r
i
p
ts
commit
|
commitdiff
|
tree
2019-11-04
Teem
u
Murtola
U
pdate clang-format co
n
f
ig
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric Irrgang
Imp
r
ove unifo
r
m
i
ty of
OS X C
M
ake config
u
ration
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric
I
rrgang
Restor
e
CMake
con
v
enience targets
fo
r
sample_restraint
.
commit
|
commitdiff
|
tree
2019-10-31
Alan Gray
Remove dead
c
od
e
for nb
n
xm H2D coordinate copy event
commit
|
commitdiff
|
tree
2019-10-31
Alan Gray
Bug fix
for event pa
s
sed
t
o
GPU comm featur
e
s
commit
|
commitdiff
|
tree
2019-10-31
Pa
s
cal Merz
Check for co
n
tr
a
dicting environme
n
t
varia
b
l
es (modular
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
Mark Abr
a
ham
Tests for val
i
d
pe
r
iodic actions
commit
|
commitdiff
|
tree
2019-10-29
M
.
E
r
ic Ir
r
gang
Disable
i
ts tests when sam
p
le_restr
a
int
i
s n
o
t the
.
.
.
commit
|
commitdiff
|
tree
2019-10-29
M
.
Eric Irrgang
Decrease th
e
maximum
a
llowed Python ver
s
ion
f
or gmxapi
.
commit
|
commitdiff
|
tree
2019-10-29
Artem Z
h
murov
Disable G
P
U upd
a
te when c
o
ordi
n
a
t
e
s swapping is enabled
commit
|
commitdiff
|
tree
2019-10-24
Berk Hess
Add bool use
D
om
a
inDecompo
s
i
t
ion in mdrunner
commit
|
commitdiff
|
tree
2019-10-24
Berk Hess
Add gmx_mtop_inte
r
action_count
(
)
commit
|
commitdiff
|
tree
2019-10-23
e
jjo
r
dan
Make
t
_nextnb an
i
m
ple
m
entat
i
on
d
etail
commit
|
commitdiff
|
tree
2019-10-23
Pasca
l
Merz
Cor
r
ect for skew
e
d box before dom
a
in deco
m
position
.
.
.
commit
|
commitdiff
|
tree
2019-10-23
Alan Gray
E
n
able GPU Peer Acce
s
s
in
GPU
U
tilities
commit
|
commitdiff
|
tree
2019-10-22
ejjorda
n
Remove u
n
u
s
e
d
f
u
n
ctions from gmxpr
e
p
rocess
commit
|
commitdiff
|
tree
2019-10-22
Berk He
s
s
Requ
i
re -ei for e
s
sentia
l
dy
n
amics
commit
|
commitdiff
|
tree
2019-10-22
ejjordan
Re
m
ove unused function generate_ex
c
ls
and make cle
a
n_excls
.
.
.
commit
|
commitdiff
|
tree
2019-10-15
Berk He
s
s
Const co
r
rectness f
o
r
ge
n
hy
d
ro
commit
|
commitdiff
|
tree
2019-10-15
Paul B
a
uer
Fix bug in preprocessing
commit
|
commitdiff
|
tree
2019-10-14
M
.
Eric Irrgang
Fix logic e
r
ror in
g
mxapi
.
version
.
api_is_at_least
(
)
.
commit
|
commitdiff
|
tree
2019-10-13
Mark Abraham
E
n
sure environme
n
t
v
aria
b
le use
d
oes not give warnings
commit
|
commitdiff
|
tree
2019-10-12
Berk Hes
s
Add
class Fi
x
edCapacityVector
commit
|
commitdiff
|
tree
2019-10-12
Artem Zh
m
urov
Centralize manag
e
ment of c
o
ordinates r
e
ady on GP
U
even
t
commit
|
commitdiff
|
tree
2019-10-08
Pra
s
hanth
K
anduri
F
used two if
b
ranches with the s
a
me condition
a
l
commit
|
commitdiff
|
tree
2019-10-02
Carst
e
n Kutz
n
er
Update the www link to the Doxy
g
en d
o
cumentation in
.
.
.
commit
|
commitdiff
|
tree
2019-10-02
Berk
Hess
Fix harmless OpenMP writ
e
ra
c
e
commit
|
commitdiff
|
tree
2019-10-02
M
a
rk Abraham
Impro
v
e PME te
s
ting
commit
|
commitdiff
|
tree
2019-10-01
Berk Hess
U
s
e gmx::
R
ange in
domdec
commit
|
commitdiff
|
tree
2019-10-01
Artem
Zh
m
urov
S
tateProp
a
gatorD
a
taGpu
object to m
a
nage GPU fo
r
ces
.
.
.
commit
|
commitdiff
|
tree
2019-10-01
M
a
rk Ab
r
aham
Fix icc warnings
commit
|
commitdiff
|
tree
2019-10-01
Be
r
k H
e
ss
C
omplete
l
y remove ch
a
rge groups
commit
|
commitdiff
|
tree
2019-10-01
Paul
B
auer
Fix
chain ID ha
n
dl
i
ng in make
_
n
dx
commit
|
commitdiff
|
tree
2019-10-01
Christoph J
u
n
g
hans
cmak
e
:
a
dd
m
i
ssing he
a
der to le
g
ac
y
api
commit
|
commitdiff
|
tree
2019-10-01
Mark Abra
h
am
Removed dependency on commrec
of
mdrun
s
e
tup
commit
|
commitdiff
|
tree
2019-09-30
Ca
r
sten Ku
t
zner
Move
F
orce
P
roviders
c
lass into the gmx namespace
commit
|
commitdiff
|
tree
2019-09-30
Mark Abraham
Ma
k
e a builder fo
r
DD
commit
|
commitdiff
|
tree
2019-09-30
Berk Hes
s
Remove c
h
arge
group code from forcerec
commit
|
commitdiff
|
tree
2019-09-30
Szilárd
Pá
l
l
M
ak
e
the w
a
it on
P
ME
G
PU
resu
l
ts conditional
commit
|
commitdiff
|
tree
2019-09-27
Mark
Abraham
Impr
o
v
e MiMiC test
implemen
t
ation
commit
|
commitdiff
|
tree
next