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Update cmake version for docs container
2020-04-29
Mark A
b
raham
Upda
t
e
c
make
version f
o
r do
c
s containe
r
commit
|
commitdiff
|
tree
2020-04-29
M
ark Abrah
a
m
Fixe
d
s
e
veral
clang-t
i
d
y issues
commit
|
commitdiff
|
tree
2020-04-27
Mark
A
braham
Im
p
roved some logic i
n
do_force
commit
|
commitdiff
|
tree
2020-04-23
M
ark Abraham
Mark H
W
LOC c
m
ake cache va
r
iable
as advanced
commit
|
commitdiff
|
tree
2020-04-21
Mark Abr
a
h
am
F
i
x warnings
w
ith cl
a
ng 9
commit
|
commitdiff
|
tree
2020-04-16
Mar
k
Abra
h
a
m
Introduce
GM
X
_
U
SE_SIMD_KERN
E
LS cmake option
commit
|
commitdiff
|
tree
2020-04-14
Mark Abr
a
ham
Fix more clang warnings
commit
|
commitdiff
|
tree
2020-04-13
M
a
rk Abraham
F
ix warnings for no-mpi b
u
ild
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
Removed unused varia
b
le in force
table genera
t
ion
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
Fini
s
h removin
g
ENCAD s
h
ifts and tab
l
e g
e
n
e
ration
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
Upd
a
te
to cla
n
g-tidy
-
9
commit
|
commitdiff
|
tree
2020-04-08
Mark Abra
h
am
F
ixes for clang-tidy-9
commit
|
commitdiff
|
tree
2020-04-07
Mark Abraham
R
e
plac
e
EnumOption with Enumera
t
io
n
ArrayOption
commit
|
commitdiff
|
tree
2020-03-18
Mark
A
b
r
aham
Fix u
n
u
sed variabl
e
i
n PME
Op
e
nCL kernel
commit
|
commitdiff
|
tree
2020-03-18
Mark
Abrah
a
m
Simpl
i
fy PM
E
GPU c
o
n
s
t
a
nts
commit
|
commitdiff
|
tree
2020-03-14
M
a
rk
A
b
raha
m
M
o
ve tes
t
ing cod
e
to
t
e
st di
r
ecto
r
y
commit
|
commitdiff
|
tree
2020-03-13
Mark Abraham
Require
p
added at
o
m data
f
or PME
GPU
commit
|
commitdiff
|
tree
2020-03-09
Mark Abraham
Consolidate P
M
E G
P
U spline
i
nfrastruc
t
ure
commit
|
commitdiff
|
tree
2020-03-06
Mark Abraham
Simplify compiling GPU code for
tests
commit
|
commitdiff
|
tree
2020-03-05
M
a
rk A
b
ra
h
am
Simplify
PME step
workload m
a
nagement
commit
|
commitdiff
|
tree
2020-03-04
Mark Abraham
Impro
v
e TPI handlin
g
commit
|
commitdiff
|
tree
2020-02-23
Mark
A
bra
h
am
R
e
moved unused PME
g
a
t
h
er fun
c
tiona
l
ity
commit
|
commitdiff
|
tree
2020-02-18
Mark Abra
h
am
Added more docs and
t
ests t
o
E
n
umer
a
tion
A
rray
commit
|
commitdiff
|
tree
2020-01-27
Mark
Abr
a
ham
Update so
m
e n
b
nxm kernel cons
t
ants to c
o
nstexpr
commit
|
commitdiff
|
tree
2020-01-27
Mar
k
Abrah
a
m
Remove element-size member fields
commit
|
commitdiff
|
tree
2020-01-27
M
ark Abrah
a
m
Mak
e
N
b
n
x
nGpu class with construct
o
r
commit
|
commitdiff
|
tree
2020-01-17
Mark Abraham
R
e
g
ularize nbnxm modul
e
doxy
g
e
n
commit
|
commitdiff
|
tree
2020-01-16
Mark
A
brah
a
m
Mak
e
nbnxm headers
m
o
re self-c
o
ntaine
d
commit
|
commitdiff
|
tree
2020-01-09
Ma
r
k Ab
r
aham
Clean up ewald module internals
commit
|
commitdiff
|
tree
2020-01-09
Mark
A
braham
Sp
l
it lines with
many copyright years
commit
|
commitdiff
|
tree
2019-12-31
M
a
rk Ab
r
aham
Avoid 3
8
6 O3 codegen bug even more
commit
|
commitdiff
|
tree
2019-12-30
Mark A
b
raham
Test
s
t
h
at verif
y
seriali
z
e
r behavi
o
u
r
s
commit
|
commitdiff
|
tree
2019-12-30
Mark Abraham
Remove use of tuple
in LIN
C
S
code for GPU implementation
commit
|
commitdiff
|
tree
2019-12-28
Mark
Abraham
Remove
G
M
X
_CYCLE
C
OUNTERS
commit
|
commitdiff
|
tree
2019-12-28
Ma
r
k A
b
raham
Merge "Me
r
ge origi
n
/release-2019
i
nto rel
e
ase-
2
020
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
R
emove support for ARMv7
commit
|
commitdiff
|
tree
2019-12-28
Mark Ab
r
aham
Stop
t
esting ARMv7
commit
|
commitdiff
|
tree
2019-12-17
Mark A
b
raha
m
Fix
that tests intended for
multipl
e
r
a
nks ru
n
that way
commit
|
commitdiff
|
tree
2019-12-14
M
a
rk Abraham
Simplify gmxapi RPATH
h
andl
i
ng
commit
|
commitdiff
|
tree
2019-12-12
Mark
A
b
raham
M
e
rge
"
Merge branch
'
origin/r
e
lease-2020' into
mas
t
e
r"
commit
|
commitdiff
|
tree
2019-12-11
Mark Abraham
Docu
m
ent
DO
M
AINDECOMP(cr) corre
c
tly
commit
|
commitdiff
|
tree
2019-12-10
Mark Abraham
Simplify gm
x
ap
i
RPATH handling
commit
|
commitdiff
|
tree
2019-12-06
Mark Abraham
A
v
oid 386 O3 cod
e
gen bug
commit
|
commitdiff
|
tree
2019-12-06
Mark Abra
h
am
Provide more feedback when
l
isted f
o
rces te
s
ts
fa
i
l
commit
|
commitdiff
|
tree
2019-12-04
Mark Abraha
m
Added
OpenCL b
u
ild
t
o releas
e
matrix
commit
|
commitdiff
|
tree
2019-12-04
Mark
A
braham
Removed unne
c
e
s
sary link_directories comma
n
d
f
or gtest
commit
|
commitdiff
|
tree
2019-12-01
Mark Abrah
a
m
F
urt
h
er imp
r
o
v
e
taskassignment
exception hand
l
ing
commit
|
commitdiff
|
tree
2019-11-29
Mark Abraham
Mer
g
e
branch
r
elease-2
0
19 into release-2020
commit
|
commitdiff
|
tree
2019-11-27
M
a
rk Abraham
Di
s
ab
l
e GPU PME-PP commu
n
icati
o
n with
mdrun -pm
e
fft
cpu
commit
|
commitdiff
|
tree
2019-11-26
Mark Ab
r
aha
m
Im
p
ro
v
e handling
of t
a
sk-a
s
sig
n
men
t
exceptio
n
s
commit
|
commitdiff
|
tree
2019-11-26
M
ark Abraham
Rel
a
x
tol
e
ran
c
e for
bd tests
commit
|
commitdiff
|
tree
2019-11-21
Mark A
b
raham
Merge
b
ranch release-
2
020
commit
|
commitdiff
|
tree
2019-11-21
M
a
rk Abraham
New cool q
u
ote
commit
|
commitdiff
|
tree
2019-11-20
M
a
r
k
Abraham
Q
u
iet
uninitialized vari
a
ble warnin
g
with c
l
ang 9
commit
|
commitdiff
|
tree
2019-11-19
M
a
rk Abr
a
ham
Upd
a
ted
relea
s
e notes for CODATA updat
e
commit
|
commitdiff
|
tree
2019-11-16
Mark
Abraham
Relaxe
d
l
isted fo
r
ces test
to
l
e
r
ances
commit
|
commitdiff
|
tree
2019-11-16
M
ark A
b
r
a
ham
Stop testing that hwloc cache-size detection
works
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
Mar
k
A
braham
Te
s
t
s for valid per
i
odic ac
t
ions
commit
|
commitdiff
|
tree
2019-10-13
Mark
Ab
r
aham
Ensure e
n
vironment variable use does
not
give warnings
commit
|
commitdiff
|
tree
2019-10-07
Mark Abraham
Ex
t
end
G
P
U
traits c
l
as
s
commit
|
commitdiff
|
tree
2019-10-04
Mark Abrah
a
m
Fix that tests inten
d
e
d
f
or mu
l
tipl
e
ranks
run that wa
y
commit
|
commitdiff
|
tree
2019-10-02
Mark Abraham
I
m
prove PME te
s
tin
g
commit
|
commitdiff
|
tree
2019-10-01
Mar
k
Abr
a
ha
m
Move GPU task assignment
commit
|
commitdiff
|
tree
2019-10-01
Ma
r
k A
b
r
ah
a
m
Fix
i
cc
w
a
r
nings
commit
|
commitdiff
|
tree
2019-10-01
Mar
k
Abraham
R
e
moved
depe
n
dency
o
n
c
ommrec of mdrun setup
commit
|
commitdiff
|
tree
2019-09-30
M
a
rk
A
bra
h
am
Make a b
u
ilder f
o
r
DD
commit
|
commitdiff
|
tree
2019-09-27
M
a
rk Abrah
a
m
Impr
o
v
e MiMi
C
test imp
l
ementation
commit
|
commitdiff
|
tree
2019-09-27
Mar
k
Abraham
Stop check
i
n
g
CUD
A
v
e
rs
i
o
n repor
t
ed by nvc
c
commit
|
commitdiff
|
tree
2019-09-27
Mar
k
Ab
r
aham
F
ix
g
r
o
f
ile output
with index groups
commit
|
commitdiff
|
tree
2019-09-27
Mar
k
Abraham
Add tests for editconf fil
e
conversion with i
n
dexing
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Fi
x
gro file output with index gro
u
ps
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Remove leftover support for
p
re-9
.
0 CUDA
commit
|
commitdiff
|
tree
2019-09-25
Mark Abraham
Fix log file f
l
ag o
u
t
put
commit
|
commitdiff
|
tree
2019-09-24
Mark Abra
h
am
Fix no-MPI CUDA build
commit
|
commitdiff
|
tree
2019-09-24
Mark
A
braham
Merg
e
"Merge
b
ranch release-2
0
19 i
n
t
o
master"
commit
|
commitdiff
|
tree
2019-09-24
Mark
A
braham
Fix cla
n
g
un
u
sed-fun
c
t
i
on warn
i
ngs
commit
|
commitdiff
|
tree
2019-09-23
Mark Abraham
Fixes to broken CUDA compiler flags
commit
|
commitdiff
|
tree
2019-09-23
Mark Abr
a
ham
Fix 1D-1pulse support
commit
|
commitdiff
|
tree
2019-09-20
Mark Abraham
Refactor
t
o crea
t
e a G
p
uTaskA
s
sig
n
ments object
commit
|
commitdiff
|
tree
2019-09-19
Mark Abraham
U
se GPU
halo exchan
g
e only when
c
o
mpatible DD is
a
va
i
lable
commit
|
commitdiff
|
tree
2019-09-19
Mark
Abr
a
ha
m
F
u
rther improve ge
t
DDG
r
id
S
etup
commit
|
commitdiff
|
tree
2019-09-16
Mark Abraham
Avoid sho
r
t-range
G
PU operations with n
o
work
commit
|
commitdiff
|
tree
2019-09-12
Mark
Abraham
Disable re
p
ort-methods
e
n
d
-to-e
n
d te
s
t
commit
|
commitdiff
|
tree
2019-09-11
Mark Abr
a
ham
Make gmx_m
u
ltisim_t a C
+
+ objec
t
commit
|
commitdiff
|
tree
2019-09-11
Mark Abraham
F
i
x multi-sim
r
es
t
art handlin
g
i
n corn
e
r cases
commit
|
commitdiff
|
tree
2019-09-10
Mar
k
Abraham
Avoid
w
arning
i
n no-mpi build
commit
|
commitdiff
|
tree
2019-09-10
M
a
rk
A
br
a
ham
Use mor
e
RAII se
m
a
n
tic
s
with t_commre
c
commit
|
commitdiff
|
tree
2019-09-06
Ma
r
k Abraham
Cl
e
an
up commrec uniformly
commit
|
commitdiff
|
tree
2019-09-05
Ma
r
k Abraham
Up
d
ate mdrun tes
t
compa
r
i
son infra
s
tructure
commit
|
commitdiff
|
tree
2019-09-03
Mark Abraham
Si
m
p
l
i
f
y
ener
g
y-file comparisons in tests
commit
|
commitdiff
|
tree
2019-09-02
Mark Abraham
Move initia
l
iz
a
tio
n
o
f clFFT
commit
|
commitdiff
|
tree
2019-08-30
Mark
A
b
ra
h
am
Fix b
u
ild matrices
commit
|
commitdiff
|
tree
2019-08-29
M
a
rk Abraham
M
ore q
u
o
tes
commit
|
commitdiff
|
tree
2019-08-28
Mark A
b
rah
a
m
F
i
x int
e
grat
i
on issue
s
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraham
Improved usa
b
i
lity of
g
rompp by rejecting m
o
re
invalid
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
Mark A
b
raha
m
A
dd integration tests for exa
c
t r
e
starts
commit
|
commitdiff
|
tree
2019-08-26
Mark Abraham
Make FEP
r
erun te
s
ts c
o
ver the
i
ntended lambda spac
e
commit
|
commitdiff
|
tree
2019-08-26
Mark Abraham
Convert
e
d
a
CUDA config
t
o
use clang host
-
only c
o
mpilatio
n
commit
|
commitdiff
|
tree
2019-08-26
Mar
k
Abraham
F
i
x pairlist
b
u
g
commit
|
commitdiff
|
tree
2019-08-23
Mar
k
Abraham
Update
c
lang-t
i
dy to clan
g
vers
i
on 8
commit
|
commitdiff
|
tree
next