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GROMACS version 2020.2
2020-04-30
Paul Baue
r
GROM
A
C
S
version 2020
.
2
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
Print base commit
f
or so
u
rce linter
s
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
Fi
x
in
c
orrect
he
a
der and li
n
t
e
r scr
i
pts
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
Disall
o
w combina
t
ion of gcc > 9
and I
B
M_V
S
X
commit
|
commitdiff
|
tree
2020-04-30
M
ar
k
Abra
h
a
m
Fix c
o
mpiler flag re
p
ortin
g
commit
|
commitdiff
|
tree
2020-04-29
Pa
u
l
Bau
e
r
Use test conver
s
i
on
s
c
r
ipt from source
commit
|
commitdiff
|
tree
2020-04-29
Mark Abra
h
am
Baseline comm
i
t
commit
|
commitdiff
|
tree
2020-04-27
Paul
Bauer
Build p
y
thon packa
g
e for doc
u
mentati
o
n build
s
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
F
ix warning for
r
eturn t
y
p
e
commit
|
commitdiff
|
tree
2020-04-27
Paul
B
auer
Fix bug in source ver
i
f
icati
o
n on Windo
w
s
commit
|
commitdiff
|
tree
2020-04-25
Paul Bauer
Use branch
point also for
f
orma
t
and
c
op
y
right che
c
k
commit
|
commitdiff
|
tree
2020-04-23
M
ark Abr
a
h
a
m
Fix w
a
rnings for no-mpi bui
l
d
commit
|
commitdiff
|
tree
2020-04-22
Pau
l
Bauer
Co
p
y o
f
CI from mast
e
r t
o
2020
commit
|
commitdiff
|
tree
2020-03-22
Paul Bauer
Fix re
l
ease b
u
ild
s
on G
i
tla
b
wit
h
regress
i
on
t
e
s
ts
commit
|
commitdiff
|
tree
2020-03-22
Paul B
a
uer
A
d
d
Doc
u
m
e
nta
t
io
n
b
uild to s
c
r
ipt
commit
|
commitdiff
|
tree
2020-03-20
Paul
B
auer
A
d
d script
to g
e
nerate CI
D
o
c
k
e
r files
commit
|
commitdiff
|
tree
2020-03-19
Paul Bauer
Add required
Infrastruct
u
r
e for
G
i
tlab merges
commit
|
commitdiff
|
tree
2020-03-18
Pau
l
Bauer
Fix image mixup for GItlab doc builds
commit
|
commitdiff
|
tree
2020-03-03
Paul
B
auer
Prepare
for 2020
.
2
commit
|
commitdiff
|
tree
2020-03-03
P
aul Bauer
Version 2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
A
l
an Gr
a
y
Allow PME c
o
o
r
d
inate send before H2D coord
i
na
t
e
transfer
commit
|
commitdiff
|
tree
2020-03-02
Berk Hes
s
Fix gr
o
mpp
u
nbound atom chec
k
commit
|
commitdiff
|
tree
2020-03-02
Berk Hess
Fix nr
d
f
with part
i
al COMM
r
emoval
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Revert "
R
emove frozen atoms f
r
om VCM groups"
commit
|
commitdiff
|
tree
2020-02-28
P
au
l
Bauer
Merg
e
branc
h
rel
e
ase-2019 into
r
el
e
ase-2020
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
Define
a
ll
C
PU NB ke
r
nels
commit
|
commitdiff
|
tree
2020-02-28
Jo
n
athan Vin
c
e
n
t
Moves call
t
o
c
hoose b
e
st performaing
k
e
rnels to pme_gpu_
r
ei
.
.
.
commit
|
commitdiff
|
tree
2020-02-28
Pa
u
l Bauer
Version
2019
.
6
commit
|
commitdiff
|
tree
2020-02-27
Pascal Merz
Use lega
c
y
cod
e
pat
h
for
t
_
graph (mod
u
lar si
m
ulator)
commit
|
commitdiff
|
tree
2020-02-25
Szilárd Páll
Improve GPU update t
a
sks assignment consistency
commit
|
commitdiff
|
tree
2020-02-25
Paul Bau
e
r
Avoi
d
integer
overflow in
dispe
r
sion correction
commit
|
commitdiff
|
tree
2020-02-25
P
aul Bauer
Rev
e
rt "Expose
v
s
it
e
counting"
commit
|
commitdiff
|
tree
2020-02-21
M
.
E
r
i
c Irrgang
Simplify GitLab CI Dockerfil
e
s
.
commit
|
commitdiff
|
tree
2020-02-10
S
zi
l
árd
Pál
l
Avo
i
d dev flags i
n
trigg
e
ring gpuupdate
n
ightly
mat
r
ix
commit
|
commitdiff
|
tree
2020-02-10
Szilár
d
P
áll
Avoid (re)ini
t
ializing
G
PU update without DD
commit
|
commitdiff
|
tree
2020-02-05
Berk H
e
ss
A
ctual
l
y fix PME
forces
with FE
without
perturbed q/LJ
commit
|
commitdiff
|
tree
2020-01-24
Paul Bauer
Use utf-8 for pytho
n
file reading
commit
|
commitdiff
|
tree
2020-01-23
Berk Hess
Fix DD
r
ank co
u
nt
p
rime check
commit
|
commitdiff
|
tree
2020-01-23
Artem Zh
m
u
rov
Fix a coupl
e
of commas in cool quotes
commit
|
commitdiff
|
tree
2020-01-23
Gaurav
G
a
rg
Fix PM
E
checks in G
P
U updat
e
a
ssignment d
e
c
isio
n
commit
|
commitdiff
|
tree
2020-01-21
Paul Bau
e
r
Fix
d
ocumentation erro
r
w
i
th
d
oxy
g
en >1
.
8
.
1
6
commit
|
commitdiff
|
tree
2020-01-17
Pa
u
l Bauer
A
ctually
fi
x
G
i
tlab
d
oc build
commit
|
commitdiff
|
tree
2020-01-16
Szilárd
P
áll
F
i
x PME run mod
e
w
ithout PM
E
commit
|
commitdiff
|
tree
2020-01-16
P
a
ul Bauer
Fix
n
igh
t
ly
b
uild fai
l
ure on Gitlab
commit
|
commitdiff
|
tree
2020-01-08
Roland Schulz
M
erge release-2019 into
release-2020
commit
|
commitdiff
|
tree
2020-01-01
Paul Bau
e
r
Prepare for 2020
.
1
commit
|
commitdiff
|
tree
2020-01-01
Paul
B
auer
G
ROMAC
S
2
0
20 release
commit
|
commitdiff
|
tree
2020-01-01
P
aul Bauer
Revert "G
R
OMACS
2020 release"
commit
|
commitdiff
|
tree
2019-12-30
P
a
ul Bauer
F
ix build error
w
ith
wr
o
ng name fr
o
m
cached cmak
e
file
commit
|
commitdiff
|
tree
2019-12-29
Erik Lindah
l
W
r
i
te
TPR body as
opaq
u
e XDR data in big-endian
f
o
r
mat
commit
|
commitdiff
|
tree
2019-12-28
M
.
Eric Irrgan
g
R
esolve
CMake
a
mbi
g
uities f
o
r gmxapi
P
ython
p
ac
k
a
g
e
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Pa
u
l
B
auer
C
h
ange releng
t
o give
information about Gitlab
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Extend informati
o
n
f
or GP
U
update
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Exclud
e
build-system f
i
le
s
from CPack
commit
|
commitdiff
|
tree
2019-12-28
P
aul Bauer
Deprecate support
f
or
A
rmv7
commit
|
commitdiff
|
tree
2019-12-27
A
rtem Zhmu
r
ov
Add a note
t
o the log file when -
u
pda
t
e
g
pu was set
.
.
.
commit
|
commitdiff
|
tree
2019-12-27
P
aul Baue
r
Add
cop
y
right check and improv
e
cach
e
usage
commit
|
commitdiff
|
tree
2019-12-27
P
aul Bauer
M
e
rge o
r
igi
n
/relea
s
e-2019 into release-2020
commit
|
commitdiff
|
tree
2019-12-27
Arte
m
Zhmu
r
ov
Clean
b
a
d
auto-f
o
rmat in deci
d
e
g
puu
s
a
g
e do
x
y
g
en co
m
ments
commit
|
commitdiff
|
tree
2019-12-23
P
a
ul
Bauer
Add files fo
r
G
itlab C
I
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
Prep
a
re for GROM
A
CS 201
9
.
6
commit
|
commitdiff
|
tree
2019-12-23
P
aul Bauer
GR
O
MACS
version
2
019
.
5
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
Revert "Fix that tes
t
s i
n
t
ended for multiple ra
n
ks
.
.
.
commit
|
commitdiff
|
tree
2019-12-20
Paul Bau
e
r
G
R
OMA
C
S
2020 r
e
lea
s
e
c
a
ndidat
e
commit
|
commitdiff
|
tree
2019-12-19
Alan
G
ray
Fix PME tunin
g
is
s
ue when PME-PP
co
m
munications ar
e
.
.
.
commit
|
commitdiff
|
tree
2019-12-19
Szilá
r
d P
á
ll
PP-PME load balancing
i
mprov
e
m
ents
commit
|
commitdiff
|
tree
2019-12-18
S
zi
l
árd
P
á
ll
A
l
low x D2H to overlap w
i
th GPU force
c
o
m
put
e
commit
|
commitdiff
|
tree
2019-12-18
Berk
Hess
Change grompp decoupling SD warning to note
commit
|
commitdiff
|
tree
2019-12-18
Paul Bau
e
r
Add
a
b
i
l
i
t
y to set OM
P
and tMPI t
h
read for ctest
commit
|
commitdiff
|
tree
2019-12-13
P
a
ul B
a
u
e
r
Check for using c
o
rrect hwloc headers
a
n
d runtime
commit
|
commitdiff
|
tree
2019-12-11
Artem
Z
h
m
u
r
o
v
Clarify wha
t
setting zero to some
output mdp options
.
.
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
Eric Irrg
a
n
g
gmxapi landing page updat
e
.
commit
|
commitdiff
|
tree
2019-12-07
M
.
Eric Irrgang
Finalize gmxapi 0
.
1
commit
|
commitdiff
|
tree
2019-12-06
Mar
k
Abr
a
ham
Avoi
d
386 O3 codegen
bug
commit
|
commitdiff
|
tree
2019-12-06
M
.
E
r
ic Irrgang
Add notes on
M
PI with
g
m
xapi Python
pack
a
ge
.
commit
|
commitdiff
|
tree
2019-12-06
Artem Zhmu
r
ov
Pass a
r
ray ref instead
o
f
c
a
sting to basic arr
a
y in
.
.
.
commit
|
commitdiff
|
tree
2019-12-06
Christia
n
B
l
au
C
h
ange
arbitr
a
ry
u
n
i
ts t
o
co
u
nts in RMSD distance distributi
.
.
.
commit
|
commitdiff
|
tree
2019-12-06
Mark Abraham
Pro
v
id
e
more feedback when l
i
sted forces
t
ests fail
commit
|
commitdiff
|
tree
2019-12-06
M
.
Eric Irrgang
gmxapi Python p
a
ckage usage
prose
.
commit
|
commitdiff
|
tree
2019-12-06
M
.
E
ric
Irrg
a
ng
I
mprove p
y
test fixtures
f
or dire
c
tory ma
n
agement
.
commit
|
commitdiff
|
tree
2019-12-05
C
h
r
istian Blau
Relax cr
o
ss
-
correla
t
ion test precision
commit
|
commitdiff
|
tree
2019-12-03
P
a
ul Bauer
Third beta release o
f
G
R
OMACS 2020
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Re
v
ert "Enabl
e
GPU update with DD when GPU
comm feat
u
res
.
.
.
commit
|
commitdiff
|
tree
2019-12-03
P
aul Bauer
F
i
x
ni
g
htly
b
u
ild by correctly defining several
commit
|
commitdiff
|
tree
2019-12-03
A
lan Gray
En
a
ble GPU upd
a
t
e
with DD
w
hen
GPU comm features are
.
.
.
commit
|
commitdiff
|
tree
2019-12-02
Berk
H
e
ss
Add c
h
eck for coupl
e
d
c
onstraints fo
r
CU
D
A
update
commit
|
commitdiff
|
tree
2019-12-02
Berk He
s
s
Extract
L
INCS
CUDA helpe
r
fun
c
tions
commit
|
commitdiff
|
tree
2019-12-01
P
a
ul Ba
u
e
r
Use DOI
for citin
g
in refer
e
nce
m
anual
section
commit
|
commitdiff
|
tree
2019-12-01
M
ark Abr
a
ham
Further
i
mpr
o
v
e tas
k
assignm
e
nt exception han
d
ling
commit
|
commitdiff
|
tree
2019-11-29
Paul
Baue
r
F
i
x un
a
ligned access wi
t
h
AVX51
2
commit
|
commitdiff
|
tree
2019-11-29
Ar
t
em
Z
hmurov
Print OpenCL e
r
r
o
r info in case of failed
a
ss
e
rtion
.
.
.
commit
|
commitdiff
|
tree
2019-11-28
P
a
ul Bauer
Fix postsubmit
commit
|
commitdiff
|
tree
2019-11-28
Chr
i
stian
Bla
u
F
ix che
c
k-pointing for d
e
ns
i
ty gui
d
e
d
simulations
commit
|
commitdiff
|
tree
2019-11-26
Mar
k
Ab
r
aha
m
Relax
t
olerance f
o
r bd tests
commit
|
commitdiff
|
tree
2019-11-26
Paul Baue
r
Fix unused variable war
n
ing in ewa
l
d code
commit
|
commitdiff
|
tree
2019-11-26
Berk Hess
Fix issues wi
t
h AWH
w
ith periodic
pulling
commit
|
commitdiff
|
tree
2019-11-25
Christian Blau
Fi
x
duplicate C
O
NNE
C
T reco
r
d
s in pdb files
commit
|
commitdiff
|
tree
2019-11-25
Artem Zhm
u
ro
v
Use
s
ame matrix for Parrinello-Rahman an
d
Berendsen
.
.
.
commit
|
commitdiff
|
tree
2019-11-25
Christia
n
Bla
u
Rea
d
mr
c
de
n
sity map format with
a
l
l
e
ndiane
s
ses
.
commit
|
commitdiff
|
tree
2019-11-25
Christi
a
n Blau
Chec
k
mrc head
e
r
for sa
n
ity
commit
|
commitdiff
|
tree
next