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GROMACS 2021 first beta release
2020-10-16
Mark Abraham
Fixes
f
or clang 11
commit
|
commitdiff
|
tree
2020-10-14
Mark A
b
r
aham
Fix compi
l
a
t
ion with MSVC
commit
|
commitdiff
|
tree
2020-10-14
M
ark Abraham
Fix str
i
ng interpolation error
commit
|
commitdiff
|
tree
2020-10-14
M
a
rk Abraha
m
Fix bonded tests
commit
|
commitdiff
|
tree
2020-10-07
Mark Abra
h
am
Upd
a
te to
o
n
eAPI beta09
commit
|
commitdiff
|
tree
2020-10-02
M
ark
Abra
h
am
Cleaned
u
p CUD
A
com
p
ilation
commit
|
commitdiff
|
tree
2020-10-02
Mar
k
A
braham
Update GoogleT
e
st
to v1
.
8
.
1
commit
|
commitdiff
|
tree
2020-09-30
Ma
r
k Abraham
Fi
x
w
arnings issued by c
l
a
n
g with n
v
cc
commit
|
commitdiff
|
tree
2020-09-28
M
a
r
k
Abra
h
am
Fix ch
e
ck for BitS
c
an
R
e
v
erse64
commit
|
commitdiff
|
tree
2020-09-25
Mark Abraham
Ensure
the
m
od
u
la
r
sim
u
l
ator
r
uns on
l
y when it sho
u
ld
commit
|
commitdiff
|
tree
2020-09-23
Mark
Abraham
Report name of miss
i
ng OpenCL ker
n
els
commit
|
commitdiff
|
tree
2020-09-23
Mark Abraham
Permi
t
comparis
o
n
of only first frames
commit
|
commitdiff
|
tree
2020-09-22
Mark Abraham
Sp
l
it mdrun-
t
est
commit
|
commitdiff
|
tree
2020-09-21
M
a
r
k Abrah
a
m
Wrong logic wa
s
used
commit
|
commitdiff
|
tree
2020-09-16
Mark Abraha
m
A
c
tivat
e
AMD OpenCL bui
l
d in r
e
lease
m
at
r
ix
commit
|
commitdiff
|
tree
2020-09-12
Mark Ab
r
aham
Fix GPU
devic
e
i
nfo broadcast
wit
h
MPI
commit
|
commitdiff
|
tree
2020-08-26
Mark Abraham
P
ermit build wit
h
CUD
A
1
1
.
0
commit
|
commitdiff
|
tree
2020-08-17
Mark Abrah
a
m
Allow s
i
mpler use of sc
r
i
p
ted contai
n
e
r builds
commit
|
commitdiff
|
tree
2020-08-17
Mark Ab
r
aham
Restore use of CUDA
11
.
0 in CI
commit
|
commitdiff
|
tree
2020-08-17
Ma
r
k
A
b
r
aham
Build
f
ewer u
n
nece
s
sary SIMD kernels in CI
commit
|
commitdiff
|
tree
2020-08-17
Ma
r
k Abraham
Support
oneAPI in gitlab CI
commit
|
commitdiff
|
tree
2020-08-17
Mark
A
braham
Stopped u
s
ing images i
n
biophysics Docker repo
s
itory
commit
|
commitdiff
|
tree
2020-08-17
M
ark Abrah
a
m
A
void bu
i
lds with RelWithDebInfo
commit
|
commitdiff
|
tree
2020-08-17
Mark Abr
a
ham
F
i
x isHo
s
t
MemoryPin
n
ed
f
or changes in CUDA 11
.
0
commit
|
commitdiff
|
tree
2020-08-12
M
a
rk Abraham
Revert t
o
C
U
D
A
10 imag
e
f
o
r C
I
commit
|
commitdiff
|
tree
2020-08-08
Mark Abra
h
am
Fix typo in doc
s
commit
|
commitdiff
|
tree
2020-08-07
Mark Ab
r
a
h
am
Fix relea
s
e bu
i
ld warning
commit
|
commitdiff
|
tree
2020-08-06
Mark
A
b
r
a
ham
K
eep a
l
l the infra an
d
the user happy
commit
|
commitdiff
|
tree
2020-08-06
Mark Abraham
Update minimum tested CUDA to 1
1
.
0
commit
|
commitdiff
|
tree
2020-07-31
Mark Abrah
a
m
Move code to pr
e
p
a
re for multisim cl
a
ss
commit
|
commitdiff
|
tree
2020-07-31
Mark Abraham
Release
c
onfig
s
were u
s
ing
a wro
n
g build type
commit
|
commitdiff
|
tree
2020-07-31
M
ar
k
A
braham
Rele
a
se
c
o
nfigs were using a wrong build typ
e
commit
|
commitdiff
|
tree
2020-07-27
M
a
r
k
Abraham
Fix
w
a
rnings in
r
elease build
s
commit
|
commitdiff
|
tree
2020-07-27
M
a
rk Ab
r
aham
Fix R
D
TSCP handli
n
g
commit
|
commitdiff
|
tree
2020-07-15
Mark
A
b
rah
a
m
Divide d
e
fa
u
lt c
o
mmuni
c
ator from DD com
m
unicat
o
rs
commit
|
commitdiff
|
tree
2020-07-08
Mark Abrah
a
m
Fix
issues found w
i
th
c
la
n
g-
t
idy
commit
|
commitdiff
|
tree
2020-06-25
Mark Abraham
Res
t
ored th
e
co
m
m
e
nt
commit
|
commitdiff
|
tree
2020-06-23
M
ark Abraham
WIP: Fini
s
h rem
o
ving compile_c
p
p_as_cuda
commit
|
commitdiff
|
tree
2020-06-01
Mark Abraham
Fix atomi
c
s con
f
igure test
commit
|
commitdiff
|
tree
2020-05-29
Mark
A
braha
m
Make Cygwin build work
commit
|
commitdiff
|
tree
2020-04-30
M
ark Abraham
Remove bundled Find
C
UDA
.
c
m
ake
commit
|
commitdiff
|
tree
2020-04-30
Mark Abraham
Fi
x
c
om
p
iler flag reporting
commit
|
commitdiff
|
tree
2020-04-29
Mark Abraham
Update cmake version
for doc
s
con
t
ainer
commit
|
commitdiff
|
tree
2020-04-29
Mark Abraham
Baseline
comm
i
t
commit
|
commitdiff
|
tree
2020-04-29
M
ark Abra
h
am
Fixe
d
several clang-tidy
i
ssues
commit
|
commitdiff
|
tree
2020-04-27
Mar
k
Abraham
I
m
pr
o
v
ed
som
e
log
i
c in do_force
commit
|
commitdiff
|
tree
2020-04-25
Mark Abraham
Move configuration of global hea
d
ers
commit
|
commitdiff
|
tree
2020-04-23
Mar
k
A
b
r
a
ham
M
ark HW
L
OC cmake c
a
che va
r
ia
b
le
a
s adva
n
ced
commit
|
commitdiff
|
tree
2020-04-23
M
ark Abraham
Fix
w
arn
i
ng
s
for no-mpi build
commit
|
commitdiff
|
tree
2020-04-21
Mark Abra
h
am
Fix warnings wit
h
clan
g
9
commit
|
commitdiff
|
tree
2020-04-16
Mark A
b
raham
I
ntro
d
uce GMX
_
USE_SIMD
_
KERNELS cma
k
e
op
t
ion
commit
|
commitdiff
|
tree
2020-04-14
M
a
r
k
Abraham
Fix more c
l
ang warning
s
commit
|
commitdiff
|
tree
2020-04-13
M
a
rk Abraham
Fix warnin
g
s for no-mpi
b
uild
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
Removed unused varia
b
le in force t
a
b
l
e gener
a
ti
o
n
commit
|
commitdiff
|
tree
2020-04-12
M
a
rk Abraham
F
inish r
e
moving
EN
C
AD shift
s
and t
a
b
le generati
o
n
commit
|
commitdiff
|
tree
2020-04-12
Ma
r
k Abraham
Upda
t
e to c
l
ang-
t
idy-9
commit
|
commitdiff
|
tree
2020-04-08
Mark Abra
h
am
Fixes
for c
l
an
g
-tidy-9
commit
|
commitdiff
|
tree
2020-04-07
Mark Abra
h
am
Replace EnumOption w
i
th
E
numer
a
t
i
onA
r
r
a
yOpt
i
on
commit
|
commitdiff
|
tree
2020-04-01
Mark Abraham
F
i
x minor bug with tools time-unit conversions
commit
|
commitdiff
|
tree
2020-03-30
Mark A
b
ra
h
am
Set buffers appropriatel
y
so
.
xpm files can be
r
ead
.
commit
|
commitdiff
|
tree
2020-03-18
Mar
k
Abraham
F
i
x
unused va
r
ia
b
le in
P
ME
O
penCL kernel
commit
|
commitdiff
|
tree
2020-03-18
Mark Abraham
Simplify PME GPU consta
n
t
s
commit
|
commitdiff
|
tree
2020-03-14
M
a
r
k Abraham
Move testing code to test direc
t
o
ry
commit
|
commitdiff
|
tree
2020-03-13
Mark
A
braham
R
e
quire padded atom data
f
or
P
ME
G
PU
commit
|
commitdiff
|
tree
2020-03-09
Mar
k
Abraham
Consolidate
P
M
E GPU spl
i
ne inf
r
a
structure
commit
|
commitdiff
|
tree
2020-03-06
Mark Abraham
S
i
m
p
li
f
y
compiling G
P
U
c
o
de for
tests
commit
|
commitdiff
|
tree
2020-03-05
Ma
r
k Ab
r
a
ham
Si
m
plify PME step work
l
oa
d
managemen
t
commit
|
commitdiff
|
tree
2020-03-04
Ma
r
k Abraham
Improve
TP
I
han
d
ling
commit
|
commitdiff
|
tree
2020-02-23
M
a
rk A
b
raha
m
Removed unused PME
gather functionali
t
y
commit
|
commitdiff
|
tree
2020-02-18
Mark Abraham
A
d
ded more
docs
a
nd tests to Enumera
t
ionArray
commit
|
commitdiff
|
tree
2020-01-27
M
a
r
k Ab
r
aham
Updat
e
s
ome nbnxm kernel constants to
conste
x
pr
commit
|
commitdiff
|
tree
2020-01-27
Mark Abraham
Remove e
l
ement-si
z
e member
fields
commit
|
commitdiff
|
tree
2020-01-27
Mark A
b
ra
h
am
Make
NbnxnGpu cl
a
ss
w
ith constructor
commit
|
commitdiff
|
tree
2020-01-17
Mark A
b
raha
m
Regularize nbnxm module dox
y
ge
n
commit
|
commitdiff
|
tree
2020-01-16
M
a
r
k A
b
raham
Make nbnxm headers more sel
f
-
c
on
t
ained
commit
|
commitdiff
|
tree
2020-01-09
Mark
Abraham
Cl
e
an up ewald m
o
dule internal
s
commit
|
commitdiff
|
tree
2020-01-09
Mark
Abraham
Split lines wi
t
h
m
any copyrigh
t
y
e
ars
commit
|
commitdiff
|
tree
2019-12-31
Mark
A
braham
Avoid 386 O3 codeg
e
n bug even
m
ore
commit
|
commitdiff
|
tree
2019-12-30
Mark Abraha
m
Tests t
h
at v
e
ri
f
y seriali
z
er behaviours
commit
|
commitdiff
|
tree
2019-12-30
M
ark A
b
r
a
h
am
Remo
v
e u
s
e of t
u
ple in L
I
NCS c
o
de
f
o
r GPU
i
mplementation
commit
|
commitdiff
|
tree
2019-12-28
M
a
rk A
b
raham
Remove GMX_CYCLECOUNTERS
commit
|
commitdiff
|
tree
2019-12-28
M
a
r
k
Abraham
M
e
rg
e
"Mer
g
e
origin/rel
e
a
s
e
-2019
into release-2020
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Mark Abra
h
am
Re
m
ove supp
o
rt for ARMv7
commit
|
commitdiff
|
tree
2019-12-28
M
ark Abraham
Stop te
s
ting ARMv7
commit
|
commitdiff
|
tree
2019-12-17
Mark Abraham
Fix t
h
at tests intended
f
o
r
m
ul
t
ipl
e
ranks
run t
h
at way
commit
|
commitdiff
|
tree
2019-12-14
M
a
rk
Abraham
Simplify g
m
xapi
R
PAT
H
handling
commit
|
commitdiff
|
tree
2019-12-12
Mark Abraha
m
Merge "Merge branch 'origin/r
e
lease-2
0
20' into master"
commit
|
commitdiff
|
tree
2019-12-11
Mark Abraham
D
oc
u
ment DOMAINDECOMP(c
r
)
correctly
commit
|
commitdiff
|
tree
2019-12-10
Ma
r
k A
b
r
a
ham
Simplify gmxapi RPATH h
a
ndling
commit
|
commitdiff
|
tree
2019-12-06
Mark Abraham
Avoid 38
6
O3
co
d
egen bug
commit
|
commitdiff
|
tree
2019-12-06
M
a
r
k
Ab
r
a
h
am
Provide more fee
d
back when listed for
c
e
s tests
f
a
il
commit
|
commitdiff
|
tree
2019-12-04
Mark Abraham
Added OpenC
L
buil
d
t
o r
e
lease m
a
tri
x
commit
|
commitdiff
|
tree
2019-12-04
Mark Abrah
a
m
Removed unnecessary link_dir
e
ctori
e
s command
f
or
gtest
commit
|
commitdiff
|
tree
2019-12-01
Mark Abraham
F
u
rther
impr
o
ve ta
s
kassignme
n
t
exc
e
ption handling
commit
|
commitdiff
|
tree
2019-11-29
Mark Abraham
Merg
e
branch release
-
2
0
19 into release-2020
commit
|
commitdiff
|
tree
2019-11-27
Mark
Ab
r
aham
Disa
b
le GPU PME-PP
communica
t
ion
wi
t
h
m
drun -pm
e
f
ft cpu
commit
|
commitdiff
|
tree
2019-11-26
Mark Abrah
a
m
Improve ha
n
d
li
n
g of tas
k
-
assig
n
ment exc
e
p
t
ions
commit
|
commitdiff
|
tree
2019-11-26
M
a
rk Abraham
Relax tolerance for bd tests
commit
|
commitdiff
|
tree
2019-11-21
Mark
Abraham
Merge
b
r
anch release-20
2
0
commit
|
commitdiff
|
tree
2019-11-21
Mark Abra
h
a
m
N
e
w cool quot
e
commit
|
commitdiff
|
tree
next