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New cool quote
2019-11-21
Mark Abraham
New cool quote
commit
|
commitdiff
|
tree
2019-11-20
A
r
tem Zhmurov
A
dd D2H copies for the c
h
ec
k
pointing
commit
|
commitdiff
|
tree
2019-11-20
Artem
Zh
m
urov
M
ove the copy
of
the velocities for the output closer
.
.
.
commit
|
commitdiff
|
tree
2019-11-20
Berk
H
ess
Quiet pdb
2
g
m
x and use gmx_fatal
commit
|
commitdiff
|
tree
2019-11-20
M
.
E
ric
I
rrgang
Remove stub
c
ontent f
r
om
g
mxapi
d
ocs
.
commit
|
commitdiff
|
tree
2019-11-16
Mark Abraha
m
Relaxed lis
t
ed
forces test toleran
c
es
commit
|
commitdiff
|
tree
2019-11-06
Berk H
e
s
s
Deprecated sc-r-
p
ower=48
commit
|
commitdiff
|
tree
2019-11-04
P
a
ul
Bauer
A
d
d bu
i
ld for c
l
ang-for
m
a
t
commit
|
commitdiff
|
tree
2019-11-04
Paul B
a
uer
Split up
source code f
o
rmatt
i
ng scripts
commit
|
commitdiff
|
tree
2019-11-04
Teemu Murtola
Up
d
ate clang-format
confi
g
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric I
r
rgang
Improve
u
niformity of OS X CMake co
n
figuration
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric
Irrgang
R
estore
C
M
ak
e
conveni
e
nce t
a
rget
s
for s
a
mple_restraint
.
commit
|
commitdiff
|
tree
2019-10-31
Alan Gray
Remove
dead code f
o
r
nbnxm H2D coordina
t
e
c
opy
event
commit
|
commitdiff
|
tree
2019-10-31
Al
a
n Gray
B
u
g fix for
e
vent passed t
o
GPU com
m
f
e
a
tures
commit
|
commitdiff
|
tree
2019-10-31
Pasc
a
l Mer
z
C
hec
k
f
or contra
d
icting
environment varia
b
les (modul
a
r
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
Ma
r
k
Abraha
m
Test
s
for
valid periodic a
c
t
ions
commit
|
commitdiff
|
tree
2019-10-29
M
.
Eric Irrgang
D
i
s
a
ble its tests w
h
en
s
a
m
ple_restraint
i
s n
o
t
t
h
e
.
.
.
commit
|
commitdiff
|
tree
2019-10-29
M
.
Eric Irrgang
De
c
rease
t
he maximum allowed Pyt
h
on version fo
r
gmx
a
pi
.
commit
|
commitdiff
|
tree
2019-10-29
Ar
t
em Zhmurov
Disa
b
le GPU update when coordin
a
tes swa
p
ping
is enabled
commit
|
commitdiff
|
tree
2019-10-24
Berk He
s
s
Add bool useDomainDecompo
s
i
tion
i
n mdrunner
commit
|
commitdiff
|
tree
2019-10-24
B
e
rk
Hess
Add
gmx_mtop_interaction_count()
commit
|
commitdiff
|
tree
2019-10-23
ejjord
a
n
Make t_next
n
b an implementation detail
commit
|
commitdiff
|
tree
2019-10-23
Pascal Merz
Correct for s
k
ewed box before
d
omain decompo
s
itio
n
.
.
.
commit
|
commitdiff
|
tree
2019-10-23
Alan Gr
a
y
En
a
ble
G
P
U Pe
e
r Access in GPU Util
i
ties
commit
|
commitdiff
|
tree
2019-10-22
ejjordan
Remove unus
e
d function
s
from gm
x
p
reprocess
commit
|
commitdiff
|
tree
2019-10-22
B
erk Hes
s
Require -ei for esse
n
t
ial
dynamics
commit
|
commitdiff
|
tree
2019-10-22
ejjo
r
dan
Remove u
n
u
sed function ge
n
erate_excls
a
nd make clean_exc
l
s
.
.
.
commit
|
commitdiff
|
tree
2019-10-15
Berk Hess
C
onst correctness f
o
r
gen
h
ydro
commit
|
commitdiff
|
tree
2019-10-15
P
aul Bauer
Fix
b
ug in prep
r
ocess
i
ng
commit
|
commitdiff
|
tree
2019-10-14
M
.
Er
i
c I
r
rgan
g
Fix logi
c
error in gmxap
i
.
vers
i
on
.
api_i
s
_at_least()
.
commit
|
commitdiff
|
tree
2019-10-13
Mark A
b
r
aham
Ensure environme
n
t variabl
e
use does not gi
v
e warnings
commit
|
commitdiff
|
tree
2019-10-12
B
erk
H
ess
Add clas
s
FixedCapac
i
tyVector
commit
|
commitdiff
|
tree
2019-10-12
Artem Zh
m
urov
Cen
t
ralize management
of co
o
rdinates read
y
on GPU e
v
ent
commit
|
commitdiff
|
tree
2019-10-08
Prash
a
n
t
h
Kanduri
F
use
d
two if br
a
nches wit
h
th
e
same c
o
nditional
commit
|
commitdiff
|
tree
2019-10-02
Carsten Kutz
n
er
U
pd
a
te the w
w
w link to the Dox
y
gen document
a
tion in
.
.
.
commit
|
commitdiff
|
tree
2019-10-02
B
e
rk
Hess
Fix harmless O
p
enMP wr
i
te race
commit
|
commitdiff
|
tree
2019-10-02
M
a
rk
Abraham
Improve PME
t
esting
commit
|
commitdiff
|
tree
2019-10-01
Ber
k
Hess
Use gmx::Range
i
n domdec
commit
|
commitdiff
|
tree
2019-10-01
Artem Zhmurov
StatePropaga
t
o
r
DataGpu
o
b
j
e
ct t
o
manage GPU forces
.
.
.
commit
|
commitdiff
|
tree
2019-10-01
M
ark
A
braham
Fix icc warning
s
commit
|
commitdiff
|
tree
2019-10-01
Berk Hess
Compl
e
tely remove char
g
e groups
commit
|
commitdiff
|
tree
2019-10-01
Paul B
a
uer
F
ix chain ID handling in
m
a
ke_ndx
commit
|
commitdiff
|
tree
2019-10-01
Chris
t
oph Junghans
cmake: add missing
h
eader to legacy api
commit
|
commitdiff
|
tree
2019-10-01
Mark Abrah
a
m
R
e
mov
e
d depend
e
ncy
on c
o
m
m
r
ec o
f
mdrun setup
commit
|
commitdiff
|
tree
2019-09-30
Cars
t
en Kutzner
Mo
v
e ForceProviders class into t
h
e gmx namespace
commit
|
commitdiff
|
tree
2019-09-30
Ma
r
k Ab
r
aha
m
Make a builder for DD
commit
|
commitdiff
|
tree
2019-09-30
Berk Hess
Remove charge gr
o
u
p
code from forcerec
commit
|
commitdiff
|
tree
2019-09-30
S
z
ilárd Páll
Make t
h
e
wait on PM
E
G
PU results conditional
commit
|
commitdiff
|
tree
2019-09-27
Ma
r
k Abraham
Improve MiM
i
C test implem
e
nta
t
ion
commit
|
commitdiff
|
tree
2019-09-27
M
ark Ab
r
aham
Fix gr
o
file output with index
g
rou
p
s
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Fix gro fi
l
e ou
t
pu
t
with index
groups
commit
|
commitdiff
|
tree
2019-09-27
Mark Ab
r
a
ham
R
emo
v
e left
o
v
er
support for
p
r
e-9
.
0 C
U
DA
commit
|
commitdiff
|
tree
2019-09-24
Paul
Ba
u
er
Add te
s
t for noappend
commit
|
commitdiff
|
tree
2019-09-24
Mark Abraham
Fix no-MPI C
U
DA bui
l
d
commit
|
commitdiff
|
tree
2019-09-24
Mark A
b
raha
m
Merg
e
"Merge b
r
anch release-201
9
i
nto master"
commit
|
commitdiff
|
tree
2019-09-24
Ma
r
k Abraham
Fix clang unused-
f
unct
i
on warnings
commit
|
commitdiff
|
tree
2019-09-24
P
a
u
l Bauer
Add release notes for modula
r
simulator
commit
|
commitdiff
|
tree
2019-09-23
Paul
Bau
e
r
F
ix issues when
P
ME ra
n
k reque
s
t becomes
negative
commit
|
commitdiff
|
tree
2019-09-23
Paul Bauer
Change MPI setup to communicate TPR as buffer
commit
|
commitdiff
|
tree
2019-09-23
Pascal Merz
Z
e
ro pressu
r
e and
v
irial tensors at b
e
ginni
n
g of step
commit
|
commitdiff
|
tree
2019-09-23
Pascal Merz
Introduce FEP
i
nto modular simulato
r
commit
|
commitdiff
|
tree
2019-09-22
Christoph Junghans
wo
r
ka
r
ound
for rhel bu
g
#1749463
,
cm
a
ke bug #18349
commit
|
commitdiff
|
tree
2019-09-22
Paul Bauer
Remove update f
l
ag ag
a
in
commit
|
commitdiff
|
tree
2019-09-22
Berk Hess
Remove cgs_gl fr
o
m gmx_domde
c
_comm_t
commit
|
commitdiff
|
tree
2019-09-20
Mark
Ab
r
aham
Re
f
a
c
tor t
o
create
a
G
puTaskA
s
sign
m
ents object
commit
|
commitdiff
|
tree
2019-09-19
Berk
He
s
s
Remove bLo
c
alC
G
from DD code
commit
|
commitdiff
|
tree
2019-09-19
Berk Hess
Remove obs
o
lete
m
a
ke_exclu
s
ions_zone
_
cg()
commit
|
commitdiff
|
tree
2019-09-19
Christian Blau
C
h
eck input
record also in test
s
commit
|
commitdiff
|
tree
2019-09-19
Mark Abraham
Use GPU h
a
lo exch
a
nge on
l
y
w
hen compatible DD is av
a
ilable
commit
|
commitdiff
|
tree
2019-09-19
Mark Abraham
Further
i
mprove getDD
G
ridSetup
commit
|
commitdiff
|
tree
2019-09-19
Paul Bauer
Add basic interfac
e
to run
u
pdate on GPU
commit
|
commitdiff
|
tree
2019-09-19
Berk Hess
Add
haveF
r
eeEnergy
W
ork to DomainLifetimeWo
r
k
l
oad flags
commit
|
commitdiff
|
tree
2019-09-19
Christian Blau
Consistently change
d
ensityfitting s
p
reading
w
eight
.
.
.
commit
|
commitdiff
|
tree
2019-09-18
Berk Hess
A
d
ded free
-
energ
y
k
e
r
n
e
l
performanc
e
note
commit
|
commitdiff
|
tree
2019-09-18
Berk
H
ess
F
ix
inc
o
rr
e
ct DD ndim as
s
e
rti
o
n
commit
|
commitdiff
|
tree
2019-09-18
Pas
c
al Merz
v-r
e
scale thermo
s
tat for modular simulator
commit
|
commitdiff
|
tree
2019-09-18
Paul Bauer
R
ead T
P
R file body in buffer
commit
|
commitdiff
|
tree
2019-09-18
Alan Gray
GPU Force Halo
E
xchange
commit
|
commitdiff
|
tree
2019-09-17
Pas
c
a
l Merz
Fi
x
position pinning for
m
odu
l
ar
simulator
commit
|
commitdiff
|
tree
2019-09-16
Berk Hess
Remove obso
l
e
t
e
m
d
p
option ns-type
commit
|
commitdiff
|
tree
2019-09-16
e
jjordan
Add so
m
e
c
ool
q
uo
t
es
commit
|
commitdiff
|
tree
2019-09-16
Paul Bauer
Formatting
fixes for
r
e
ference man
u
al
commit
|
commitdiff
|
tree
2019-09-16
M
.
Eric
Irrgang
Add g
m
xapi release notes
.
commit
|
commitdiff
|
tree
2019-09-16
Ala
n
Gray
GPU halo ex
c
h
ange
commit
|
commitdiff
|
tree
2019-09-16
Berk
Hess
A
d
d virtual site type
2
F
D
commit
|
commitdiff
|
tree
2019-09-16
Mark Abraham
Avo
i
d
short-range GPU operat
i
o
n
s with no wor
k
commit
|
commitdiff
|
tree
2019-09-16
Berk H
e
ss
Rem
o
ve cut-off schemes from
manual
commit
|
commitdiff
|
tree
2019-09-16
Szilárd Páll
Eliminate unnecessary GPU stream de
p
endency call
commit
|
commitdiff
|
tree
2019-09-16
Berk H
e
ss
Add optio
n
r
e
q
uest 1D DD
w
ith 1 pu
l
se
commit
|
commitdiff
|
tree
2019-09-16
Kevin B
o
yd
Re
m
ove gro
u
p s
c
heme
f
rom deprecated rel
e
ase
notes
commit
|
commitdiff
|
tree
2019-09-15
Pasc
a
l Merz
I
n
troduce the mod
u
lar simulator
commit
|
commitdiff
|
tree
2019-09-15
P
e
ter
Kasson
Patch gmxapi
for P
y
thon 3
.
7
commit
|
commitdiff
|
tree
2019-09-13
M
.
Eric Irrgan
g
Normalize
usage of GMXTOOLCHAINDIR in
g
mxapi s
e
tup
.
py
commit
|
commitdiff
|
tree
2019-09-13
M
.
Eric Irrg
a
ng
Do
n
ot use gromacs-toolch
a
in in darwin gmxapi buil
d
s
.
commit
|
commitdiff
|
tree
2019-09-13
M
.
Eric Ir
r
gang
Update g
m
xapi setup
.
py
commit
|
commitdiff
|
tree
2019-09-12
Ma
r
k
A
braham
Di
s
able r
e
po
r
t-me
t
hods end-
t
o-end te
s
t
commit
|
commitdiff
|
tree
2019-09-12
Szi
l
á
rd Páll
Reorganize
on-GPU PME f
o
rce
r
e
d
u
ction flag han
d
ling
commit
|
commitdiff
|
tree
2019-09-12
Artem
Zhmu
r
o
v
C
hange Pad
d
edV
e
ct
o
r
t
o PaddedHo
s
tVector for force CPU
.
.
.
commit
|
commitdiff
|
tree
2019-09-12
Christian Blau
Ad
d
release note for density fitti
n
g
.
commit
|
commitdiff
|
tree
2019-09-12
Pasca
l
Mer
z
Up
d
a
t
e mod
u
lar simulato
r
tests
commit
|
commitdiff
|
tree
next