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Removed unused PME gather functionality
2020-02-23
Mark Abraham
Removed unu
s
ed PME gather fun
c
t
ionality
commit
|
commitdiff
|
tree
2020-02-18
Mark Abra
h
am
A
dded more docs and tests
to Enumera
t
ionArra
y
commit
|
commitdiff
|
tree
2020-01-27
Mark
A
braham
Upd
a
te
s
ome nb
n
xm
ker
n
el
c
onstants to constexpr
commit
|
commitdiff
|
tree
2020-01-27
Mark Abraham
Remove elemen
t
-
s
iz
e
membe
r
f
i
eld
s
commit
|
commitdiff
|
tree
2020-01-27
M
ark Abraham
Make NbnxnGp
u
class with construct
o
r
commit
|
commitdiff
|
tree
2020-01-17
Mar
k
Abraham
Regularize nb
n
xm
m
od
u
le dox
y
ge
n
commit
|
commitdiff
|
tree
2020-01-16
M
ark
A
b
raham
Make n
b
nx
m
he
a
ders
more self-con
t
ain
e
d
commit
|
commitdiff
|
tree
2020-01-09
Mark Abraham
Clean up ewald modu
l
e in
t
ern
a
ls
commit
|
commitdiff
|
tree
2020-01-09
Mark Abr
a
ham
S
p
lit lines with many c
o
p
y
r
igh
t
y
e
a
rs
commit
|
commitdiff
|
tree
2019-12-31
Mark Abraham
Avoid 386 O3 codegen bug e
v
en mor
e
commit
|
commitdiff
|
tree
2019-12-30
Mark Abraham
T
ests
th
a
t verify serial
i
ze
r
be
h
aviour
s
commit
|
commitdiff
|
tree
2019-12-30
M
a
rk A
b
r
a
h
am
Remove use of tuple in LI
N
C
S cod
e
for GPU im
p
lementation
commit
|
commitdiff
|
tree
2019-12-28
Mark Ab
r
a
h
am
R
emov
e
G
MX_CYCLEC
O
UNTERS
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
Me
r
ge "Merge
o
rigin/release-2019 into rel
e
ase-202
0
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraha
m
Remove su
p
port for ARMv7
commit
|
commitdiff
|
tree
2019-12-28
Mark Abr
a
ham
Sto
p
testi
n
g
ARMv7
commit
|
commitdiff
|
tree
2019-12-17
Mark
A
braham
Fix that tests inte
n
d
ed f
o
r multiple ranks run that way
commit
|
commitdiff
|
tree
2019-12-14
Mark Ab
r
a
h
am
S
i
mplify
g
mxapi RP
A
TH handlin
g
commit
|
commitdiff
|
tree
2019-12-12
Mark Abraham
Mer
g
e "Merge branch 'origin/release-2020' into master"
commit
|
commitdiff
|
tree
2019-12-11
Ma
r
k Abr
a
ham
Docu
m
ent
DOMAINDECOMP(cr)
correc
t
ly
commit
|
commitdiff
|
tree
2019-12-10
Mar
k
Abr
a
ham
Simplify
gmxapi RPATH handlin
g
commit
|
commitdiff
|
tree
2019-12-06
Mar
k
A
braham
Avoid
3
8
6
O3 codegen
b
ug
commit
|
commitdiff
|
tree
2019-12-06
Mark A
b
rah
a
m
Provi
d
e more feedback wh
e
n
lis
t
ed
f
orces tests
fai
l
commit
|
commitdiff
|
tree
2019-12-04
Mark Abrah
a
m
Adde
d
OpenCL
b
u
ild to release m
a
trix
commit
|
commitdiff
|
tree
2019-12-04
Mar
k
Abraha
m
Re
m
oved un
n
ecessary link_
d
irectories
c
ommand for gtest
commit
|
commitdiff
|
tree
2019-12-01
M
ark Abraham
Fur
t
h
er impr
o
ve tas
k
as
s
ignme
n
t
exception ha
n
dlin
g
commit
|
commitdiff
|
tree
2019-11-29
Mark
Abraham
Merge
b
ranch r
e
lease-2019 into
release-202
0
commit
|
commitdiff
|
tree
2019-11-27
Mar
k
Abraham
Disable GPU PME-PP
communic
a
ti
o
n with
m
drun -pmefft cpu
commit
|
commitdiff
|
tree
2019-11-26
Ma
r
k Abraham
Improve handling of task-assignme
n
t exceptions
commit
|
commitdiff
|
tree
2019-11-26
Mark Abraham
Relax to
l
e
r
anc
e
for bd tests
commit
|
commitdiff
|
tree
2019-11-21
Mark Abr
a
ham
Merge br
a
nc
h
rele
a
s
e-2020
commit
|
commitdiff
|
tree
2019-11-21
Mark Abraham
New cool quot
e
commit
|
commitdiff
|
tree
2019-11-20
Mark Abraham
Quiet
u
nini
t
iali
z
ed varia
b
l
e warnin
g
with clan
g
9
commit
|
commitdiff
|
tree
2019-11-19
M
ark A
b
raham
Update
d
rele
a
se no
t
e
s
for CODATA
update
commit
|
commitdiff
|
tree
2019-11-16
Mark Abraham
Re
l
axed
listed for
c
es
te
s
t toler
a
nces
commit
|
commitdiff
|
tree
2019-11-16
M
a
rk Abraham
Stop testing
t
hat hwloc c
a
che-size detection works
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
Ma
r
k
Abrah
a
m
Tests for
valid pe
r
i
odic act
i
ons
commit
|
commitdiff
|
tree
2019-10-13
Mark Abraham
E
n
su
r
e environment variab
l
e use does not g
i
ve warnings
commit
|
commitdiff
|
tree
2019-10-07
Mark A
b
raham
Extend GPU traits cl
a
ss
commit
|
commitdiff
|
tree
2019-10-04
Mark
A
braham
Fix that te
s
ts int
e
nd
e
d for multiple ra
n
ks
run that
w
ay
commit
|
commitdiff
|
tree
2019-10-02
Mark Abraham
Improve
P
ME t
e
sting
commit
|
commitdiff
|
tree
2019-10-01
Mark Abrah
a
m
Move
GPU tas
k
assign
m
ent
commit
|
commitdiff
|
tree
2019-10-01
Mark Abraham
Fix icc warnings
commit
|
commitdiff
|
tree
2019-10-01
M
a
rk Abraham
Remo
v
ed dependency on
commr
e
c of mdrun
set
u
p
commit
|
commitdiff
|
tree
2019-09-30
Mark
Abraha
m
Make a builder f
o
r DD
commit
|
commitdiff
|
tree
2019-09-27
M
ark Abraham
Improve
M
iMiC test implementat
i
o
n
commit
|
commitdiff
|
tree
2019-09-27
Mark Abrah
a
m
Stop checki
n
g CUDA
ve
r
sion reported b
y
nvcc
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraha
m
F
ix gro file ou
t
put with in
d
ex groups
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Add te
s
ts for editc
o
nf file conve
r
s
ion with indexin
g
commit
|
commitdiff
|
tree
2019-09-27
Mark Ab
r
ah
a
m
Fix gro
f
ile outp
u
t
wit
h
index g
r
oups
commit
|
commitdiff
|
tree
2019-09-27
Mark Abrah
a
m
Remove
l
eftover s
u
pport for pr
e
-9
.
0 CUDA
commit
|
commitdiff
|
tree
2019-09-25
Mark Abra
h
a
m
Fix
l
og f
i
le fl
a
g
output
commit
|
commitdiff
|
tree
2019-09-24
Ma
r
k
A
brah
a
m
Fi
x
no-MPI
CUDA buil
d
commit
|
commitdiff
|
tree
2019-09-24
Mark A
b
raham
Me
r
ge
"Me
r
ge branch release
-
20
1
9 int
o
maste
r
"
commit
|
commitdiff
|
tree
2019-09-24
Mark Abraham
F
ix clang unused-fun
c
tion wa
r
n
i
ngs
commit
|
commitdiff
|
tree
2019-09-23
Mark Abraham
Fixes to broken CUDA compiler fl
a
g
s
commit
|
commitdiff
|
tree
2019-09-23
Mark Abrah
a
m
Fix
1
D-1pulse support
commit
|
commitdiff
|
tree
2019-09-20
Mark
A
brah
a
m
Refactor to create a GpuT
a
skAssignme
n
ts object
commit
|
commitdiff
|
tree
2019-09-19
M
ark
Abraham
U
s
e
G
PU
h
alo
exchange on
l
y
when compat
i
bl
e
DD is avai
l
ab
l
e
commit
|
commitdiff
|
tree
2019-09-19
Mark Abraham
Further impr
o
ve
g
e
tDDGrid
S
etup
commit
|
commitdiff
|
tree
2019-09-16
Mark Abraham
Avo
i
d sh
o
rt-range GPU operations with no work
commit
|
commitdiff
|
tree
2019-09-12
Mark Abraham
Disable report-meth
o
ds end-to-end test
commit
|
commitdiff
|
tree
2019-09-11
Mark
Abraham
Make gmx_multisim_t a
C++
o
bject
commit
|
commitdiff
|
tree
2019-09-11
Mark Abraham
Fix multi-
s
im restart handling in corner cases
commit
|
commitdiff
|
tree
2019-09-10
Mark Abraham
A
void warning in n
o
-mpi build
commit
|
commitdiff
|
tree
2019-09-10
Mark Abraham
Use more
RAI
I
s
e
man
t
ics wi
t
h
t
_commr
e
c
commit
|
commitdiff
|
tree
2019-09-06
Mark Abraham
C
l
e
an up
c
ommrec uniformly
commit
|
commitdiff
|
tree
2019-09-05
Mark Abra
h
am
Upd
a
te mdrun t
e
s
t
co
m
parison
i
n
frastru
c
ture
commit
|
commitdiff
|
tree
2019-09-03
Mark
Abraham
Simplif
y
energy-file comparisons
i
n
tests
commit
|
commitdiff
|
tree
2019-09-02
Ma
r
k
Abraham
Mo
v
e initia
l
ization of
clFFT
commit
|
commitdiff
|
tree
2019-08-30
Mark
A
braham
Fi
x
bui
l
d
matri
c
es
commit
|
commitdiff
|
tree
2019-08-29
Mark Abraham
More qu
o
tes
commit
|
commitdiff
|
tree
2019-08-28
Ma
r
k Ab
r
a
ha
m
Fix int
e
g
ration issu
e
s
commit
|
commitdiff
|
tree
2019-08-28
M
ar
k
Abraham
Impro
v
ed usability of grompp by rejec
t
i
ng m
o
re invali
d
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
Mark
A
bra
h
am
Add integration tests for e
x
act restarts
commit
|
commitdiff
|
tree
2019-08-26
Mark
Abraham
Make
F
E
P rer
u
n
t
ests c
o
ver the int
e
nded la
m
bda space
commit
|
commitdiff
|
tree
2019-08-26
Mark
Abraham
Converted a CUDA config t
o
use cla
n
g
host-onl
y
compilation
commit
|
commitdiff
|
tree
2019-08-26
Mar
k
Abraham
Fix pai
r
list bug
commit
|
commitdiff
|
tree
2019-08-23
Mark Abraham
Upd
a
te clang
-
tidy to c
l
ang
v
e
rsion 8
commit
|
commitdiff
|
tree
2019-08-22
M
ark
Abraham
Merge br
a
nch relea
s
e
-
2
0
19
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
I
mpro
v
e clan
g
-analyzer build ti
m
e
commit
|
commitdiff
|
tree
2019-08-22
Mark Abrah
a
m
F
ix rele
a
se matrix
commit
|
commitdiff
|
tree
2019-08-21
Mark Abraham
Im
p
ro
v
e
organization of LINCS
r
eporting
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Ap
p
ly cla
n
g
-
tidy-8 readabil
i
ty-uppercase-litera
l
-suffix
commit
|
commitdiff
|
tree
2019-08-20
Mark Ab
r
aham
Us
e
poten
t
ial-sh
i
ft as defau
l
t
m
odifier
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Reduce co
s
ine accele
r
atio
n
quantity p
r
operly
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Fix iss
u
es fo
r
clang-a
n
a
l
yzer-8
commit
|
commitdiff
|
tree
2019-08-19
Mar
k
Ab
r
aham
M
o
dernize t_
m
atrix,
t_mapping, t_rg
b
commit
|
commitdiff
|
tree
2019-08-19
Mark Ab
r
aham
Mod
e
r
n
i
ze t_
p
sdata
commit
|
commitdiff
|
tree
2019-08-16
Ma
r
k Abraham
U
pdate
t
e
sting matrices and f
i
x
w
arnings
commit
|
commitdiff
|
tree
2019-08-16
Mark Abra
h
a
m
Move k
e
y
valuetreewriter co
d
e
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Sto
p
nbnxm/g
r
id
.
h depending on SIMD module
commit
|
commitdiff
|
tree
2019-08-15
Ma
r
k Abraham
R
e
move run-ti
m
e
c
hec
k
from calc_shifts
commit
|
commitdiff
|
tree
2019-08-14
Mark Abraham
F
ix vv i
n
tegr
a
tors
commit
|
commitdiff
|
tree
2019-08-13
Mark Ab
r
aham
Remove
wor
k
around f
o
r buggy cmake
commit
|
commitdiff
|
tree
2019-08-13
M
ark
A
braham
Fix icc
19
c
o
degen issue
commit
|
commitdiff
|
tree
2019-08-12
Mark Abra
h
am
Quiet warning
commit
|
commitdiff
|
tree
2019-08-12
Mark Abraham
Fix ocl_kernel t
a
rget
commit
|
commitdiff
|
tree
2019-08-08
M
ark Abraha
m
Fix esti
m
ate of the size of a
j
list
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
I
n
itialize gmx_ekindata
_
t an
d
t_vcm properly
commit
|
commitdiff
|
tree
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