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GROMACS version 2020.3
2020-07-09
Paul Bauer
GROMACS versi
o
n
2020
.
3
commit
|
commitdiff
|
tree
2020-06-26
Pa
u
l Bauer
Make D
S
SP defaul
t
pa
t
h confi
g
urab
l
e
commit
|
commitdiff
|
tree
2020-06-11
Pa
u
l Bauer
Fix
fa
l
se in
i
tialization
values in gmx hbond
commit
|
commitdiff
|
tree
2020-06-10
Paul Bauer
Proper fix
f
or g
m
x
do_dssp
commit
|
commitdiff
|
tree
2020-06-05
Paul B
a
uer
F
ix seg
m
entation fault w
h
e
n
reading energ
y
terms
commit
|
commitdiff
|
tree
2020-06-05
Artem Zh
m
ur
o
v
Make a
e
rror message less co
n
fusing
commit
|
commitdiff
|
tree
2020-06-04
Terry Mahaffey
R
emov
e
the c
+
+
1
4 flag for
C
UD
A
builds on Windows
.
This
.
.
.
commit
|
commitdiff
|
tree
2020-05-22
P
aul Bauer
A
v
o
i
d parsin
g
of
fatal
e
rror
.
cpp as lint failure
commit
|
commitdiff
|
tree
2020-05-07
B
e
r
k Hess
Avoid
w
a
r
n
ing during P
M
E
t
u
ning
commit
|
commitdiff
|
tree
2020-05-05
Pau
l
Bauer
Fix
copyright
commit
|
commitdiff
|
tree
2020-05-01
P
aul Ba
u
er
P
r
epare f
o
r
2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Pa
u
l Bauer
GROMACS version 20
2
0
.
2
commit
|
commitdiff
|
tree
2020-04-30
P
a
ul Bauer
P
r
int base co
m
mit for
source linte
r
s
commit
|
commitdiff
|
tree
2020-04-30
Paul B
a
uer
Fix incorrec
t
header and
l
i
nte
r
scri
p
t
s
commit
|
commitdiff
|
tree
2020-04-30
Paul
B
auer
Disal
l
o
w
combinat
i
on of gcc
> 9 and
IBM_VSX
commit
|
commitdiff
|
tree
2020-04-30
Ma
r
k
A
br
a
ham
Fix
c
ompiler
f
l
a
g reportin
g
commit
|
commitdiff
|
tree
2020-04-29
P
a
u
l Bauer
Use
test c
o
nversi
o
n
script from source
commit
|
commitdiff
|
tree
2020-04-29
M
a
r
k
Abraham
Baseline com
m
i
t
commit
|
commitdiff
|
tree
2020-04-27
Pau
l
B
a
uer
Build python package for documentat
i
on builds
commit
|
commitdiff
|
tree
2020-04-27
Paul B
a
u
er
Fi
x
warning f
o
r r
e
tur
n
t
y
pe
commit
|
commitdiff
|
tree
2020-04-27
Paul Bau
e
r
F
i
x bug
i
n source
ve
r
ifi
c
ation o
n
Windows
commit
|
commitdiff
|
tree
2020-04-25
Pau
l
Ba
u
er
Us
e
branch po
i
nt als
o
fo
r
format and copyright check
commit
|
commitdiff
|
tree
2020-04-23
Mark Abraham
Fix w
a
rni
n
g
s f
o
r no-mpi bu
i
l
d
commit
|
commitdiff
|
tree
2020-04-22
Pa
u
l Baue
r
Copy
o
f C
I
from mas
t
e
r
to
2020
commit
|
commitdiff
|
tree
2020-03-22
Paul Bauer
Fix release builds on
Git
l
ab wi
t
h regressiontests
commit
|
commitdiff
|
tree
2020-03-22
Pa
u
l Bauer
Ad
d
Docum
e
ntation b
u
i
l
d
to script
commit
|
commitdiff
|
tree
2020-03-20
Paul Bauer
Add script
to generate CI
D
o
cker
files
commit
|
commitdiff
|
tree
2020-03-19
Paul
B
auer
Add required
I
n
fr
a
struc
t
ure for Git
l
ab
merges
commit
|
commitdiff
|
tree
2020-03-18
Paul Bauer
Fi
x
ima
g
e mixup for GItlab do
c
builds
commit
|
commitdiff
|
tree
2020-03-03
Paul
B
auer
Pre
p
are
f
or 2
0
20
.
2
commit
|
commitdiff
|
tree
2020-03-03
Paul Baue
r
Versi
o
n
2
020
.
1
commit
|
commitdiff
|
tree
2020-03-03
A
l
an Gr
a
y
Allow PME coor
d
in
a
t
e
s
en
d
befo
r
e H2D
coordinate
t
ransf
e
r
commit
|
commitdiff
|
tree
2020-03-02
Be
r
k
He
s
s
Fix grompp unbound ato
m
chec
k
commit
|
commitdiff
|
tree
2020-03-02
B
e
rk Hess
Fix
n
r
d
f
w
i
t
h
part
i
a
l COMM removal
commit
|
commitdiff
|
tree
2020-03-02
Pa
u
l Bauer
R
e
vert "Remove frozen
a
toms from
V
CM groups"
commit
|
commitdiff
|
tree
2020-02-28
Paul
Bauer
Merge branch releas
e
-2019 into release-2
0
20
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
Define
a
ll CPU NB kernels
commit
|
commitdiff
|
tree
2020-02-28
J
onathan Vincent
Mov
e
s
call to choose best perfo
r
main
g
kernels to
p
me_gpu_rei
.
.
.
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
Version 2
0
19
.
6
commit
|
commitdiff
|
tree
2020-02-27
Pascal
M
e
r
z
Use leg
a
c
y cod
e
path
f
or t_graph (mod
u
la
r
s
i
mulator)
commit
|
commitdiff
|
tree
2020-02-25
Szilá
r
d Páll
Improve GPU update tasks ass
i
g
nment consis
t
enc
y
commit
|
commitdiff
|
tree
2020-02-25
Paul
Bauer
Avoid integer overflow in dispersion cor
r
e
c
tion
commit
|
commitdiff
|
tree
2020-02-25
Paul Bau
e
r
Revert "Expose vsite counting"
commit
|
commitdiff
|
tree
2020-02-21
M
.
Eric Irrgang
Si
m
p
l
ify GitL
a
b CI Doc
k
erfiles
.
commit
|
commitdiff
|
tree
2020-02-10
Szilárd Páll
Avoid dev flags in triggering gpuupdate
n
ig
h
tly matri
x
commit
|
commitdiff
|
tree
2020-02-10
Szilárd
P
á
ll
A
voi
d
(re
)
initial
i
z
i
n
g
G
P
U upd
a
te without DD
commit
|
commitdiff
|
tree
2020-02-05
B
erk H
e
ss
A
ctually fix PME for
c
es with FE witho
u
t
p
erturbed q/LJ
commit
|
commitdiff
|
tree
2020-01-24
Paul
B
auer
Use utf-8 for python
f
il
e
reading
commit
|
commitdiff
|
tree
2020-01-23
Berk Hess
Fix DD rank
co
u
nt pr
i
me
ch
e
ck
commit
|
commitdiff
|
tree
2020-01-23
Artem Zhmurov
Fix a couple of c
o
mmas in cool quot
e
s
commit
|
commitdiff
|
tree
2020-01-23
Gaurav Garg
Fix
PME che
c
ks in
GPU u
p
d
a
te
a
s
s
ignment dec
i
sion
commit
|
commitdiff
|
tree
2020-01-21
Paul
B
auer
Fix docum
e
ntation error with doxygen >1
.
8
.
16
commit
|
commitdiff
|
tree
2020-01-17
Paul B
a
ue
r
Actual
l
y fix Gitl
a
b doc
build
commit
|
commitdiff
|
tree
2020-01-16
Szilárd Páll
Fix PME run
mode without PME
commit
|
commitdiff
|
tree
2020-01-16
Paul Bau
e
r
Fix
n
ightly
b
uild
f
ailu
r
e on Gitlab
commit
|
commitdiff
|
tree
2020-01-08
Roland Sc
h
ulz
Merge release-2019 into
release-202
0
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
Prepare
for 20
2
0
.
1
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
GRO
M
ACS 2020 release
commit
|
commitdiff
|
tree
2020-01-01
Paul
Bauer
R
e
vert "
G
ROMAC
S
2020 release"
commit
|
commitdiff
|
tree
2019-12-30
Paul Bau
e
r
Fix bui
l
d error wit
h
wrong
name from
ca
c
hed cmake file
commit
|
commitdiff
|
tree
2019-12-29
Erik
Li
n
dah
l
W
rite TPR body as opaque
XDR data
in big-endia
n
format
commit
|
commitdiff
|
tree
2019-12-28
M
.
Eric Irrgan
g
Resol
v
e CMake ambiguities for gm
x
api
P
ython pa
c
kage
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Paul Ba
u
er
C
hang
e
releng to give
i
nformation about
G
itla
b
commit
|
commitdiff
|
tree
2019-12-28
P
a
ul B
a
uer
Extend inf
o
rmati
o
n for GPU u
p
date
commit
|
commitdiff
|
tree
2019-12-28
Paul
B
a
uer
Exclu
d
e bui
l
d
-s
y
stem
fil
e
s
from CPac
k
commit
|
commitdiff
|
tree
2019-12-28
P
a
ul
B
auer
Deprec
a
te sup
p
or
t
for
Armv7
commit
|
commitdiff
|
tree
2019-12-27
Arte
m
Zhmurov
Add a
n
ote to the lo
g
fi
l
e
when -
u
pdate gpu
was s
e
t
.
.
.
commit
|
commitdiff
|
tree
2019-12-27
Paul Bau
e
r
Add copyright
c
h
eck and i
m
prove cache usage
commit
|
commitdiff
|
tree
2019-12-27
Paul B
a
ue
r
Merge origin/relea
s
e-
2
0
19 i
n
to r
e
le
a
se-2020
commit
|
commitdiff
|
tree
2019-12-27
Artem
Z
hmuro
v
Clean
bad auto-fo
r
mat in
decidegpuusage doxyg
e
n
comments
commit
|
commitdiff
|
tree
2019-12-23
Pau
l
B
a
uer
Add
files
for G
i
t
lab CI
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
Pr
e
pare f
o
r GRO
M
ACS 2019
.
6
commit
|
commitdiff
|
tree
2019-12-23
Pau
l
Bauer
GROMA
C
S
v
e
rsi
o
n 201
9
.
5
commit
|
commitdiff
|
tree
2019-12-23
P
aul Bauer
Revert
"Fix that tests in
t
ended for multipl
e
ranks
.
.
.
commit
|
commitdiff
|
tree
2019-12-20
Paul
B
auer
GROMA
C
S
20
2
0 release candidate
commit
|
commitdiff
|
tree
2019-12-19
Alan
G
ray
Fix PME tuning issue
w
h
e
n
PME-PP
commu
n
ications are
.
.
.
commit
|
commitdiff
|
tree
2019-12-19
Szilá
r
d Páll
PP-PME loa
d
bala
n
cing improve
m
e
n
ts
commit
|
commitdiff
|
tree
2019-12-18
Szilárd Páll
A
l
low x D
2
H to overlap
with GPU force com
p
ute
commit
|
commitdiff
|
tree
2019-12-18
Ber
k
Hess
Change gro
m
pp dec
o
upling SD wa
r
ning to
note
commit
|
commitdiff
|
tree
2019-12-18
Paul
B
au
e
r
Add ab
i
l
i
ty
t
o set OMP
a
n
d
t
MPI
t
hread for ctest
commit
|
commitdiff
|
tree
2019-12-13
P
a
ul Bauer
Check for
us
i
ng correct hwloc headers and ru
n
t
im
e
commit
|
commitdiff
|
tree
2019-12-11
Ar
t
em
Zhmu
r
ov
C
l
arify wha
t
set
t
i
ng zero to some outpu
t
m
d
p options
.
.
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
E
r
ic Irrgang
gmxapi
l
anding page update
.
commit
|
commitdiff
|
tree
2019-12-07
M
.
Eric I
r
rgang
Finalize gmxapi 0
.
1
commit
|
commitdiff
|
tree
2019-12-06
Mark Abraham
Av
o
id 386 O3 codegen bu
g
commit
|
commitdiff
|
tree
2019-12-06
M
.
E
ric Irrgang
Add
n
otes
o
n
MPI wi
t
h gmxapi Python package
.
commit
|
commitdiff
|
tree
2019-12-06
Artem Zhm
u
r
o
v
Pass arra
y
r
e
f
i
nstead o
f
casting t
o
basic array
in
.
.
.
commit
|
commitdiff
|
tree
2019-12-06
Christi
a
n Blau
Chang
e
arbitrary units to counts in RMSD distance distributi
.
.
.
commit
|
commitdiff
|
tree
2019-12-06
Mark Abra
h
am
P
r
o
vide more feedback wh
e
n listed forc
e
s tes
t
s fail
commit
|
commitdiff
|
tree
2019-12-06
M
.
Eric Irrgang
gmx
a
pi
Python package
u
sage prose
.
commit
|
commitdiff
|
tree
2019-12-06
M
.
Eric Ir
r
gang
Improve pytest
fixtures for directory
m
anagement
.
commit
|
commitdiff
|
tree
2019-12-05
Ch
r
i
s
t
ian Blau
Relax cross-correlation
t
est
p
recision
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Third
b
e
ta relea
s
e of GRO
M
ACS
2
0
20
commit
|
commitdiff
|
tree
2019-12-03
Paul B
a
uer
Revert "E
n
ab
l
e GPU upd
a
te w
i
th
D
D when GPU comm
f
e
atures
.
.
.
commit
|
commitdiff
|
tree
2019-12-03
Paul
Bauer
Fix nightly build by co
r
rectly
d
efining se
v
e
r
al
commit
|
commitdiff
|
tree
2019-12-03
Alan
Gr
a
y
E
n
able GPU
update with DD
when
GPU
c
omm features are
.
.
.
commit
|
commitdiff
|
tree
2019-12-02
Berk Hess
Add che
c
k for c
o
up
l
e
d
c
onstraints for
C
UD
A
u
p
d
ate
commit
|
commitdiff
|
tree
2019-12-02
Ber
k
Hes
s
Extrac
t
LINCS CUDA
h
elpe
r
functio
n
s
commit
|
commitdiff
|
tree
2019-12-01
Paul B
a
u
er
U
s
e DOI for citi
n
g i
n
refe
r
ence
manu
a
l
s
e
c
t
ion
commit
|
commitdiff
|
tree
2019-12-01
Mark Abraham
Fur
t
her improv
e
taskassignment ex
c
eption ha
n
dling
commit
|
commitdiff
|
tree
next