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Proper fix for gmx do_dssp
2020-06-10
Paul
Bauer
Prop
e
r fix
for
g
mx do_d
s
sp
commit
|
commitdiff
|
tree
2020-06-05
Paul Bau
e
r
Fi
x
seg
m
entatio
n
fa
u
lt wh
e
n r
e
adi
n
g energy terms
commit
|
commitdiff
|
tree
2020-06-05
Artem Zhmurov
Make a erro
r
m
e
ssage less confusing
commit
|
commitdiff
|
tree
2020-06-04
Terry M
a
h
a
ffey
Remo
v
e the c++
1
4 fl
a
g for CU
D
A builds on
Windows
.
This
.
.
.
commit
|
commitdiff
|
tree
2020-05-22
Paul Bau
e
r
Avoid parsin
g
of fatale
r
r
or
.
cpp as lint fai
l
ure
commit
|
commitdiff
|
tree
2020-05-07
Berk
H
e
ss
Avoid warning du
r
i
ng PME t
u
ning
commit
|
commitdiff
|
tree
2020-05-05
Paul Ba
u
er
Fi
x
copyr
i
ght
commit
|
commitdiff
|
tree
2020-05-01
Paul Bauer
P
repare
f
or 2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Paul Baue
r
GROMA
C
S version
2
02
0
.
2
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
Print
b
ase commit for
source linters
commit
|
commitdiff
|
tree
2020-04-30
P
a
u
l Bauer
Fi
x
i
n
c
orrect h
e
a
d
er a
n
d linter
s
cript
s
commit
|
commitdiff
|
tree
2020-04-30
Paul Baue
r
Disal
l
ow combination of gcc >
9
and IBM_V
S
X
commit
|
commitdiff
|
tree
2020-04-30
Mark Abraham
Fix compiler flag
r
e
p
orting
commit
|
commitdiff
|
tree
2020-04-29
Pa
u
l Bau
e
r
Use test conve
r
sion scr
i
pt f
r
om
s
o
urce
commit
|
commitdiff
|
tree
2020-04-29
Mark
Abraham
Baseline commit
commit
|
commitdiff
|
tree
2020-04-27
Paul Bau
e
r
Build python package for documentat
i
on builds
commit
|
commitdiff
|
tree
2020-04-27
Paul
B
a
uer
Fix warni
n
g for re
t
urn type
commit
|
commitdiff
|
tree
2020-04-27
Paul
Bauer
F
i
x bug in
s
o
urce verification
on Win
d
ows
commit
|
commitdiff
|
tree
2020-04-25
P
aul B
a
uer
U
se branch point also for format and copyright check
commit
|
commitdiff
|
tree
2020-04-23
Mark Abra
h
am
Fi
x
wa
r
nings for no-mpi
build
commit
|
commitdiff
|
tree
2020-04-22
Pau
l
B
auer
Copy of
C
I
f
rom
master
t
o 2020
commit
|
commitdiff
|
tree
2020-03-22
Pa
u
l Bauer
Fix relea
s
e
b
uilds
on Gitla
b
w
i
th regressiontests
commit
|
commitdiff
|
tree
2020-03-22
Paul Bau
e
r
Add Doc
u
mentation
b
ui
l
d t
o
script
commit
|
commitdiff
|
tree
2020-03-20
Paul Bau
e
r
Add
s
cript to generat
e
CI D
o
cker files
commit
|
commitdiff
|
tree
2020-03-19
P
aul Bauer
Add require
d
I
nfrastructure
for
G
it
l
ab merg
e
s
commit
|
commitdiff
|
tree
2020-03-18
Paul Bauer
Fix
i
mage m
i
xup for G
I
tla
b
d
oc builds
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
Prepare for 2020
.
2
commit
|
commitdiff
|
tree
2020-03-03
Paul
B
a
u
er
Versi
o
n 2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
Alan Gray
Allow P
M
E
c
oordi
n
ate send before H2D coordinate transfer
commit
|
commitdiff
|
tree
2020-03-02
Berk
Hess
Fix grompp unboun
d
atom che
c
k
commit
|
commitdiff
|
tree
2020-03-02
Berk H
e
ss
F
ix nrdf with
p
artial COMM rem
o
val
commit
|
commitdiff
|
tree
2020-03-02
P
aul B
a
uer
Reve
r
t
"
Remove frozen atoms from VC
M
g
r
o
ups"
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
Merge bran
c
h relea
s
e-2019 into release-2020
commit
|
commitdiff
|
tree
2020-02-28
P
a
u
l
Bau
e
r
Define all
CPU N
B
kerne
l
s
commit
|
commitdiff
|
tree
2020-02-28
J
onathan V
i
n
c
ent
Mov
e
s
c
all to choos
e
best
performaing k
e
r
n
els
t
o
p
m
e_g
p
u
_rei
.
.
.
commit
|
commitdiff
|
tree
2020-02-28
Paul
Bauer
V
e
rsio
n
2019
.
6
commit
|
commitdiff
|
tree
2020-02-27
P
as
c
a
l Merz
U
se legacy code
path for t_graph
(
m
o
dul
a
r
si
m
u
l
ator)
commit
|
commitdiff
|
tree
2020-02-25
Sz
i
lárd Páll
Improve GPU update task
s
assignment
c
o
n
siste
n
cy
commit
|
commitdiff
|
tree
2020-02-25
Paul Bauer
A
void integer ov
e
rflow in dispersi
o
n correction
commit
|
commitdiff
|
tree
2020-02-25
Paul Bauer
R
e
v
ert
"
E
x
po
s
e
vsite counting"
commit
|
commitdiff
|
tree
2020-02-21
M
.
E
r
ic Irrgang
Simplify GitL
a
b CI Dockerfiles
.
commit
|
commitdiff
|
tree
2020-02-10
Sz
i
lárd Páll
Avo
i
d
de
v
flags in triggering gpuupdate nightly matri
x
commit
|
commitdiff
|
tree
2020-02-10
Szil
á
rd Pál
l
Avoi
d
(
r
e)initi
a
liz
i
ng GPU update without D
D
commit
|
commitdiff
|
tree
2020-02-05
Berk Hess
Actually fix PME forces with
F
E without perturbed
q/L
J
commit
|
commitdiff
|
tree
2020-01-24
P
a
ul Bau
e
r
Use utf-8 for python
file re
a
d
ing
commit
|
commitdiff
|
tree
2020-01-23
Berk
He
s
s
Fix DD rank count prime c
h
eck
commit
|
commitdiff
|
tree
2020-01-23
Artem Zhmurov
F
i
x
a
c
o
u
p
l
e
of commas in
c
ool quot
e
s
commit
|
commitdiff
|
tree
2020-01-23
Gau
r
av Garg
F
i
x PME checks in GPU
u
pdate
a
ssignment
decision
commit
|
commitdiff
|
tree
2020-01-21
Paul Bauer
Fix
docum
e
n
tation error
w
i
th
d
oxygen >
1
.
8
.
16
commit
|
commitdiff
|
tree
2020-01-17
P
a
ul Bauer
A
c
tually fi
x
Gitlab doc
b
ui
l
d
commit
|
commitdiff
|
tree
2020-01-16
Szi
l
árd Páll
Fix PME run mo
d
e wit
h
out PME
commit
|
commitdiff
|
tree
2020-01-16
Paul B
a
uer
Fix nightly build failure o
n
Gitlab
commit
|
commitdiff
|
tree
2020-01-08
Roland Schulz
Merge release-2019
i
nto release-2020
commit
|
commitdiff
|
tree
2020-01-01
Paul
B
auer
P
r
epare for 2020
.
1
commit
|
commitdiff
|
tree
2020-01-01
Pa
u
l Ba
u
er
GROMACS
2
0
20
re
l
ease
commit
|
commitdiff
|
tree
2020-01-01
Paul B
a
uer
Reve
r
t "G
R
OMACS 2020 release"
commit
|
commitdiff
|
tree
2019-12-30
Paul
Bau
e
r
Fix build
error with
w
rong name from ca
c
hed cm
a
k
e
file
commit
|
commitdiff
|
tree
2019-12-29
Erik Lindahl
Write TPR body as opaqu
e
XDR data in big-endian format
commit
|
commitdiff
|
tree
2019-12-28
M
.
Eric Irrg
a
ng
Resolve CMake ambiguiti
e
s for gmxapi Python pack
a
ge
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Paul Bau
e
r
Change releng t
o
gi
v
e in
f
ormation
abo
u
t Gitlab
commit
|
commitdiff
|
tree
2019-12-28
Paul
B
auer
Extend informa
t
i
o
n
for GPU
update
commit
|
commitdiff
|
tree
2019-12-28
P
aul Baue
r
Exclude build-system fil
e
s fro
m
CPack
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Dep
r
e
c
a
t
e
support for Armv7
commit
|
commitdiff
|
tree
2019-12-27
Artem
Zhmurov
Ad
d
a note t
o
the log file when
-
update gpu
w
as
s
et
.
.
.
commit
|
commitdiff
|
tree
2019-12-27
Paul
Bauer
Add copyright
c
heck and impr
o
ve cac
h
e u
s
age
commit
|
commitdiff
|
tree
2019-12-27
Pau
l
B
a
u
er
Merge o
r
igi
n
/release-2019 into
release-2020
commit
|
commitdiff
|
tree
2019-12-27
Ar
t
em
Z
h
murov
Clean bad a
u
to-format in decidegpuusage
d
oxygen comments
commit
|
commitdiff
|
tree
2019-12-23
Paul B
a
uer
Add fil
e
s
for Gitlab CI
commit
|
commitdiff
|
tree
2019-12-23
P
aul
Bauer
Prepare for
GROMACS 2019
.
6
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
G
ROMACS version
2019
.
5
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
R
e
ver
t
"Fix
tha
t
tes
t
s inte
n
d
e
d
f
or multiple ran
k
s
.
.
.
commit
|
commitdiff
|
tree
2019-12-20
Paul Bauer
GROMACS
2
020 release c
a
ndidate
commit
|
commitdiff
|
tree
2019-12-19
Alan Gra
y
Fix PME tunin
g
iss
u
e when PME-PP c
o
mmunica
t
io
n
s are
.
.
.
commit
|
commitdiff
|
tree
2019-12-19
Szilárd
Páll
P
P
-PME load balancing improveme
n
ts
commit
|
commitdiff
|
tree
2019-12-18
Szilárd Páll
Allow x D2H t
o
o
v
erlap
with GPU forc
e
compute
commit
|
commitdiff
|
tree
2019-12-18
Ber
k
Hess
Change gromp
p
d
e
co
u
pling SD
w
a
r
n
ing to note
commit
|
commitdiff
|
tree
2019-12-18
Pa
u
l Bauer
Add ability
to se
t
OMP and
tMPI thread fo
r
c
te
s
t
commit
|
commitdiff
|
tree
2019-12-13
Paul Ba
u
er
Check for u
s
ing correct
h
wloc h
e
a
d
e
rs
a
nd runtime
commit
|
commitdiff
|
tree
2019-12-11
Arte
m
Zhm
u
rov
C
l
a
r
ify
w
hat
s
e
tti
n
g zero to some output mdp options
.
.
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
Eric Irrgang
gmxa
p
i
landing
page u
p
date
.
commit
|
commitdiff
|
tree
2019-12-07
M
.
Eric Irrgang
Finalize gmxapi 0
.
1
commit
|
commitdiff
|
tree
2019-12-06
M
ark Abr
a
ham
Avoid 386 O3
c
odege
n
bug
commit
|
commitdiff
|
tree
2019-12-06
M
.
Eric Irr
g
ang
Add not
e
s
on M
P
I
with gmx
a
pi Python package
.
commit
|
commitdiff
|
tree
2019-12-06
Artem Zhmu
r
ov
P
ass array r
e
f instead of casting t
o
ba
s
i
c
arr
a
y in
.
.
.
commit
|
commitdiff
|
tree
2019-12-06
Christi
a
n Bla
u
C
h
ange arbitrary units to counts in RMSD distanc
e
di
s
tr
i
buti
.
.
.
commit
|
commitdiff
|
tree
2019-12-06
Mark Abr
a
ham
Provide more fee
d
b
ack when
l
isted forces te
s
ts fail
commit
|
commitdiff
|
tree
2019-12-06
M
.
Eri
c
I
r
r
ga
n
g
gmxapi Pyth
o
n
packag
e
usag
e
prose
.
commit
|
commitdiff
|
tree
2019-12-06
M
.
Eric
I
rr
g
a
n
g
Impr
o
ve
pyt
e
st fix
t
u
res for dire
c
tory mana
g
ement
.
commit
|
commitdiff
|
tree
2019-12-05
C
hristian Blau
Relax cross-co
r
relation test pr
e
ci
s
ion
commit
|
commitdiff
|
tree
2019-12-03
Paul Bau
e
r
Third beta
rel
e
a
s
e of GROM
A
CS 2020
commit
|
commitdiff
|
tree
2019-12-03
Paul Baue
r
R
evert "Enable
GPU
update w
i
t
h
D
D
w
hen GPU co
m
m features
.
.
.
commit
|
commitdiff
|
tree
2019-12-03
P
a
ul Ba
u
e
r
Fix nightly build by
correctly defining s
e
vera
l
commit
|
commitdiff
|
tree
2019-12-03
Alan Gray
Enable G
P
U update with DD when
G
PU comm
featur
e
s
a
re
.
.
.
commit
|
commitdiff
|
tree
2019-12-02
B
e
rk
H
ess
Add check for
c
ou
p
led
constraints
f
or
C
UD
A
updat
e
commit
|
commitdiff
|
tree
2019-12-02
Berk He
s
s
E
xtract
L
INCS CUDA
helper functions
commit
|
commitdiff
|
tree
2019-12-01
P
aul B
a
uer
Use DOI
for citing
i
n referenc
e
manual
s
ection
commit
|
commitdiff
|
tree
2019-12-01
Mark
Abraham
F
urth
e
r improv
e
t
a
s
k
assignment exception handli
n
g
commit
|
commitdiff
|
tree
2019-11-29
Pa
u
l Bauer
Fix unaligned access wi
t
h
AV
X
51
2
commit
|
commitdiff
|
tree
2019-11-29
A
rt
e
m
Zhmurov
Print OpenCL error info in case
of
f
aile
d
assertio
n
.
.
.
commit
|
commitdiff
|
tree
2019-11-28
Paul Bauer
Fix postsubmit
commit
|
commitdiff
|
tree
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