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New cool quote
2019-11-21
Ma
r
k
A
braham
New cool quote
commit
|
commitdiff
|
tree
2019-11-20
Artem Zhmurov
A
d
d D2H copies for the ch
e
ckp
o
int
i
ng
commit
|
commitdiff
|
tree
2019-11-20
A
r
tem Zhmuro
v
Move the copy
o
f
the velo
c
ities
f
or the output
c
loser
.
.
.
commit
|
commitdiff
|
tree
2019-11-20
Berk Hess
Quiet p
d
b2
g
mx and use gmx_fatal
commit
|
commitdiff
|
tree
2019-11-20
M
.
Eric I
r
rga
n
g
R
e
m
ove stub content fr
o
m
g
mxapi do
c
s
.
commit
|
commitdiff
|
tree
2019-11-16
Mark
Ab
r
aham
Relaxed liste
d
fo
r
ces test tol
e
rances
commit
|
commitdiff
|
tree
2019-11-06
Berk Hess
Depre
c
ated sc-r-power
=
48
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
Add build f
o
r clang-for
m
a
t
commit
|
commitdiff
|
tree
2019-11-04
Paul
B
auer
Split up
source co
d
e formatting sc
r
i
p
ts
commit
|
commitdiff
|
tree
2019-11-04
T
eemu Murtola
Upda
t
e clang-form
a
t con
f
i
g
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric Irrgang
Improve uniformity of OS X C
M
ake
c
o
n
f
i
g
uration
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Er
i
c
I
rrgang
Restore CMake con
v
enience targ
e
t
s for sample_restraint
.
commit
|
commitdiff
|
tree
2019-10-31
A
lan Gray
Remov
e
dead code for nbnx
m
H2D c
o
ordinate copy event
commit
|
commitdiff
|
tree
2019-10-31
A
l
an Gr
a
y
Bug fix fo
r
event passed
t
o G
P
U comm featu
r
es
commit
|
commitdiff
|
tree
2019-10-31
Pasca
l
Mer
z
Check for contra
d
icting env
i
r
o
nm
e
nt variables (m
o
d
u
lar
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
Mark Abraham
Tests for v
a
lid periodic actions
commit
|
commitdiff
|
tree
2019-10-29
M
.
Eric I
r
rg
a
ng
Disa
b
l
e
its tests when
s
ample_restraint is not the
.
.
.
commit
|
commitdiff
|
tree
2019-10-29
M
.
Eric Irr
g
ang
Decrease the maxi
m
um
all
o
wed Py
t
hon vers
i
o
n
for gm
x
api
.
commit
|
commitdiff
|
tree
2019-10-29
Artem Zh
m
u
r
o
v
Disab
l
e GPU u
p
date
when c
o
ordinates swappin
g
is enabl
e
d
commit
|
commitdiff
|
tree
2019-10-24
Berk
Hess
Add
b
ool u
s
eDomainDecomposit
i
on in mdrunner
commit
|
commitdiff
|
tree
2019-10-24
Berk H
e
ss
Add gmx_mtop_i
n
teract
i
o
n_count()
commit
|
commitdiff
|
tree
2019-10-23
ejj
o
r
d
an
Make t_n
e
x
t
nb an implementa
t
i
on det
a
il
commit
|
commitdiff
|
tree
2019-10-23
Pas
c
a
l
Merz
Correct f
o
r
skewed box bef
o
re domai
n
decomp
o
s
ition
.
.
.
commit
|
commitdiff
|
tree
2019-10-23
A
lan Gray
E
nable
GPU Peer Acce
s
s in GPU Ut
i
lities
commit
|
commitdiff
|
tree
2019-10-22
ejjorda
n
Remove unused
f
u
nc
t
ions f
r
o
m
gmx
p
r
eprocess
commit
|
commitdiff
|
tree
2019-10-22
Berk Hess
Require -ei for essential dynamics
commit
|
commitdiff
|
tree
2019-10-22
ejjordan
R
em
o
ve unused functi
o
n g
e
nerate_excls and ma
k
e clean
_
excls
.
.
.
commit
|
commitdiff
|
tree
2019-10-15
Berk Hess
C
onst co
r
rectness for
g
e
nh
y
dro
commit
|
commitdiff
|
tree
2019-10-15
Paul B
a
u
e
r
Fix bug
i
n preproces
s
ing
commit
|
commitdiff
|
tree
2019-10-14
M
.
Eri
c
Irr
g
ang
F
ix log
i
c
err
o
r in gmxapi
.
version
.
api
_
is_at_least(
)
.
commit
|
commitdiff
|
tree
2019-10-13
Mark
A
braham
Ensu
r
e
environ
m
ent var
i
able use do
e
s not giv
e
w
a
rn
i
n
g
s
commit
|
commitdiff
|
tree
2019-10-12
Be
r
k Hess
Add cla
s
s Fixed
C
apacityVector
commit
|
commitdiff
|
tree
2019-10-12
A
rtem Zhmurov
C
e
ntralize
m
anagement of co
o
r
di
n
a
t
es r
e
ady on G
P
U
e
vent
commit
|
commitdiff
|
tree
2019-10-08
Pr
a
shanth Kanduri
Fused two if branch
e
s
with the
s
ame condit
i
onal
commit
|
commitdiff
|
tree
2019-10-02
C
ars
t
en
K
u
tzner
Update the w
w
w lin
k
to the Doxygen document
a
tion
i
n
.
.
.
commit
|
commitdiff
|
tree
2019-10-02
Ber
k
Hess
Fix
har
m
le
s
s OpenMP
wri
t
e r
a
ce
commit
|
commitdiff
|
tree
2019-10-02
Ma
r
k Abra
h
am
Improve PME testing
commit
|
commitdiff
|
tree
2019-10-01
Berk Hess
Use gmx::Range in domdec
commit
|
commitdiff
|
tree
2019-10-01
Artem Zhmurov
StatePr
o
pag
a
torDataGpu obje
c
t to manage GPU f
o
rces
.
.
.
commit
|
commitdiff
|
tree
2019-10-01
M
a
rk Abraham
Fix icc
w
arn
i
ngs
commit
|
commitdiff
|
tree
2019-10-01
Ber
k
Hess
C
ompletely remove char
g
e groups
commit
|
commitdiff
|
tree
2019-10-01
P
a
ul
B
auer
Fi
x
c
h
ai
n
ID handling
in make_n
d
x
commit
|
commitdiff
|
tree
2019-10-01
C
hristoph J
u
ng
h
ans
cmak
e
: add mi
s
sing header to legacy api
commit
|
commitdiff
|
tree
2019-10-01
Mark Abraham
Removed depend
e
ncy on commrec
of mdrun
setup
commit
|
commitdiff
|
tree
2019-09-30
Ca
r
sten K
u
tzne
r
M
ove ForcePro
v
id
e
rs c
l
a
ss into the gmx names
p
a
ce
commit
|
commitdiff
|
tree
2019-09-30
Mark Abraham
Make a b
u
ilder
f
or DD
commit
|
commitdiff
|
tree
2019-09-30
B
erk Hess
Re
m
ove charge gro
u
p
c
ode from force
r
ec
commit
|
commitdiff
|
tree
2019-09-30
Szilárd Pál
l
Make the wait on
PME GPU
r
e
s
ult
s
conditiona
l
commit
|
commitdiff
|
tree
2019-09-27
M
ark Abraham
Im
p
rove MiMiC test implementation
commit
|
commitdiff
|
tree
2019-09-27
Mark
A
braha
m
F
i
x gro file o
u
tput with index groups
commit
|
commitdiff
|
tree
2019-09-27
Mar
k
Abraham
F
ix gro file output
w
ith in
d
ex
g
r
oups
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Remov
e
leftover support for pre-9
.
0 CUDA
commit
|
commitdiff
|
tree
2019-09-24
P
a
ul Bauer
Add te
s
t for noappe
n
d
commit
|
commitdiff
|
tree
2019-09-24
Mark
A
braham
Fix n
o
-MPI C
U
D
A
build
commit
|
commitdiff
|
tree
2019-09-24
Mark A
b
ra
h
am
Me
r
ge "Merge bran
c
h
r
e
l
ea
s
e-2019
i
nto master"
commit
|
commitdiff
|
tree
2019-09-24
Mark Abraham
Fix clan
g
unus
e
d-
f
u
nction
warnings
commit
|
commitdiff
|
tree
2019-09-24
Paul Ba
u
e
r
Add release no
t
es
fo
r
m
o
dular simulator
commit
|
commitdiff
|
tree
2019-09-23
Pa
u
l Baue
r
Fix iss
u
es when
PM
E
ra
n
k reques
t
bec
o
mes negative
commit
|
commitdiff
|
tree
2019-09-23
Paul B
a
uer
C
h
ange MPI setup to comm
u
nicate TPR as buffer
commit
|
commitdiff
|
tree
2019-09-23
Pascal Merz
Zer
o
pressure and
v
irial te
n
sors at beg
i
nn
i
ng of step
commit
|
commitdiff
|
tree
2019-09-23
Pasca
l
Me
r
z
I
n
troduce FEP into m
o
d
ul
a
r simul
a
t
o
r
commit
|
commitdiff
|
tree
2019-09-22
Christoph
J
ungh
a
ns
w
o
r
k
around
for
r
hel bug
#174946
3
, cmak
e
bug #18349
commit
|
commitdiff
|
tree
2019-09-22
Paul Bauer
R
emove update flag ag
a
in
commit
|
commitdiff
|
tree
2019-09-22
Be
r
k H
e
ss
Remove cgs_gl
fro
m
gmx_
d
omdec_comm_t
commit
|
commitdiff
|
tree
2019-09-20
Ma
r
k Abraham
Refactor to cre
a
te
a GpuTaskAss
i
gn
m
e
n
ts
o
bj
e
ct
commit
|
commitdiff
|
tree
2019-09-19
Berk Hes
s
Remove bL
o
calCG from DD code
commit
|
commitdiff
|
tree
2019-09-19
Berk He
s
s
Remove ob
s
ole
t
e make
_
exclu
s
ions
_
zone_cg()
commit
|
commitdiff
|
tree
2019-09-19
Christian Blau
Check input record also in t
e
s
t
s
commit
|
commitdiff
|
tree
2019-09-19
M
a
rk Ab
r
aham
U
se GPU
h
alo exchange only when compat
i
ble
DD is
a
vaila
b
le
commit
|
commitdiff
|
tree
2019-09-19
Mark Abraham
Further
i
mpro
v
e g
e
tDDGrid
S
etup
commit
|
commitdiff
|
tree
2019-09-19
P
a
u
l
Bauer
Add basic interface t
o
run
u
pdate on GPU
commit
|
commitdiff
|
tree
2019-09-19
Be
r
k
H
ess
Add haveFreeEnergyWork to
D
o
mainLifetimeWork
l
oad
flag
s
commit
|
commitdiff
|
tree
2019-09-19
C
hrist
i
an Blau
Consiste
n
tly
c
hange dens
i
tyfi
t
ti
n
g spr
e
ading weight
.
.
.
commit
|
commitdiff
|
tree
2019-09-18
Ber
k
Hess
Added
f
r
ee-
e
ne
r
g
y kernel per
f
or
m
ance note
commit
|
commitdiff
|
tree
2019-09-18
Berk Hess
F
ix incorrect
D
D ndim assertion
commit
|
commitdiff
|
tree
2019-09-18
Pa
s
ca
l
Merz
v-r
e
scal
e
thermo
s
tat for modular simulator
commit
|
commitdiff
|
tree
2019-09-18
Paul Bauer
Read TPR file bod
y
in
b
u
f
f
e
r
commit
|
commitdiff
|
tree
2019-09-18
A
l
an Gr
a
y
GPU For
c
e Halo Exchange
commit
|
commitdiff
|
tree
2019-09-17
Pascal M
e
rz
Fix p
o
sition pinning for mo
d
ular sim
u
l
a
tor
commit
|
commitdiff
|
tree
2019-09-16
Berk H
e
ss
Remove obso
l
ete
mdp option ns-type
commit
|
commitdiff
|
tree
2019-09-16
e
j
jordan
Add some
cool
quotes
commit
|
commitdiff
|
tree
2019-09-16
Pa
u
l Bau
e
r
Format
t
ing fixes for refer
e
nce manual
commit
|
commitdiff
|
tree
2019-09-16
M
.
Eric Irrga
n
g
Add gmxapi
r
e
le
a
se notes
.
commit
|
commitdiff
|
tree
2019-09-16
Alan
G
r
a
y
GPU halo exchange
commit
|
commitdiff
|
tree
2019-09-16
Berk Hess
Ad
d
v
irtual
s
ite type 2FD
commit
|
commitdiff
|
tree
2019-09-16
Mark Abraham
Avoid short-range GPU operations with no
work
commit
|
commitdiff
|
tree
2019-09-16
Berk Hess
Remov
e
c
u
t-of
f
schemes from
m
anual
commit
|
commitdiff
|
tree
2019-09-16
Sz
i
l
árd Pá
l
l
El
i
minate unnecessary
G
P
U stream depend
e
ncy ca
l
l
commit
|
commitdiff
|
tree
2019-09-16
Berk
H
ess
Add option request 1D DD wit
h
1 pulse
commit
|
commitdiff
|
tree
2019-09-16
Kevin
B
o
y
d
Remove
g
roup schem
e
from deprecat
e
d release note
s
commit
|
commitdiff
|
tree
2019-09-15
P
ascal M
e
rz
I
ntroduce th
e
modular si
m
ulator
commit
|
commitdiff
|
tree
2019-09-15
Peter Kasson
Pat
c
h gmxapi for Python 3
.
7
commit
|
commitdiff
|
tree
2019-09-13
M
.
Eric Irrgang
N
o
rmaliz
e
u
s
age of
GMXTOOLCH
A
INDIR in gmxapi setup
.
py
commit
|
commitdiff
|
tree
2019-09-13
M
.
Eri
c
Irrgang
Do not us
e
gromacs-toolchain in darwin g
m
xapi bui
l
ds
.
commit
|
commitdiff
|
tree
2019-09-13
M
.
Eri
c
Irrgang
Updat
e
gmxapi setup
.
py
commit
|
commitdiff
|
tree
2019-09-12
Mar
k
Abrah
a
m
D
i
sable report
-
methods en
d
-to-end test
commit
|
commitdiff
|
tree
2019-09-12
Szilárd Páll
R
eorganiz
e
on-GPU PM
E
force red
u
ction f
l
ag ha
n
d
l
in
g
commit
|
commitdiff
|
tree
2019-09-12
Artem Z
h
m
u
rov
Cha
n
g
e
PaddedVector
to Pa
d
dedHostVector for forc
e
CPU
.
.
.
commit
|
commitdiff
|
tree
2019-09-12
C
h
r
i
s
tian Blau
Ad
d
release not
e
for
density
f
itting
.
commit
|
commitdiff
|
tree
2019-09-12
Pascal Me
r
z
Upd
a
te modular s
i
mulator tests
commit
|
commitdiff
|
tree
next