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Improved some logic in do_force
2020-04-27
Mark Ab
r
aham
I
mproved some logi
c
i
n
do_forc
e
commit
|
commitdiff
|
tree
2020-04-23
M
ark Abraham
M
ark
H
W
LOC cmake cac
h
e variable a
s
advanced
commit
|
commitdiff
|
tree
2020-04-21
Ma
r
k Abr
a
h
a
m
Fi
x
warni
n
gs with
c
lang 9
commit
|
commitdiff
|
tree
2020-04-16
Mark Abraha
m
I
ntroduce GMX
_
USE_SIMD_
K
E
RNELS
c
make option
commit
|
commitdiff
|
tree
2020-04-14
M
a
rk
A
braham
Fix mor
e
clang wa
r
ning
s
commit
|
commitdiff
|
tree
2020-04-13
Mark Abraham
Fix
w
arnings for no-mp
i
build
commit
|
commitdiff
|
tree
2020-04-12
Mark Abr
a
h
a
m
Removed unused varia
b
le in force table generation
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
Fi
n
ish removi
n
g EN
C
AD s
h
ifts a
n
d table generati
o
n
commit
|
commitdiff
|
tree
2020-04-12
Mark A
b
rah
a
m
U
p
dat
e
to clang-tidy-9
commit
|
commitdiff
|
tree
2020-04-08
Mark Abraham
Fixes for cl
a
ng-tidy-9
commit
|
commitdiff
|
tree
2020-04-07
Mark Abraham
Re
p
l
a
ce EnumOption wi
t
h EnumerationArrayOptio
n
commit
|
commitdiff
|
tree
2020-03-18
Mark Abraham
Fix unused
v
a
riab
l
e in
P
M
E Op
e
nCL kern
e
l
commit
|
commitdiff
|
tree
2020-03-18
Mark Abraham
Simplify PME GPU
co
n
s
t
ants
commit
|
commitdiff
|
tree
2020-03-14
M
ark
Abraham
Move
testing
code to tes
t
direct
o
ry
commit
|
commitdiff
|
tree
2020-03-13
Mark A
b
raham
Require padded a
t
om d
a
ta for PME GPU
commit
|
commitdiff
|
tree
2020-03-09
Ma
r
k
A
braham
C
onsolidate
P
ME GP
U
s
p
line i
n
fras
t
ructure
commit
|
commitdiff
|
tree
2020-03-06
Mark
Ab
r
aham
Sim
p
lify c
o
m
p
i
ling GPU code
for tes
t
s
commit
|
commitdiff
|
tree
2020-03-05
Mark Abraham
Si
m
plify PME step workload
management
commit
|
commitdiff
|
tree
2020-03-04
Mark A
b
raham
I
mprove TPI ha
n
dling
commit
|
commitdiff
|
tree
2020-02-23
M
ark Abraham
Removed unu
s
ed PM
E
gather function
a
lity
commit
|
commitdiff
|
tree
2020-02-18
Mar
k
Abraham
Added more
do
c
s
a
nd tests to Enumerat
i
o
nA
r
ray
commit
|
commitdiff
|
tree
2020-01-27
Mark
Abraham
Update
some nb
n
xm ker
n
el
c
ons
t
ant
s
to constexpr
commit
|
commitdiff
|
tree
2020-01-27
M
a
rk Abrah
a
m
Remove element-siz
e
member field
s
commit
|
commitdiff
|
tree
2020-01-27
Mark Abra
h
am
Make Nbn
x
nGpu class with cons
t
ruct
o
r
commit
|
commitdiff
|
tree
2020-01-17
Mark Ab
r
a
ham
Regularize nbnxm module doxygen
commit
|
commitdiff
|
tree
2020-01-16
Mark Abraham
Make n
b
n
xm headers mor
e
s
elf-contained
commit
|
commitdiff
|
tree
2020-01-09
Mark
A
br
a
ham
C
lean up ewa
l
d mo
d
u
le internals
commit
|
commitdiff
|
tree
2020-01-09
Mar
k
A
braha
m
Spl
i
t lines with many copy
r
ig
h
t
years
commit
|
commitdiff
|
tree
2019-12-31
Mark Abr
a
ham
Avoid 386 O3 code
g
en bug even
more
commit
|
commitdiff
|
tree
2019-12-30
Mark Abraham
Tests that verify serializer behaviours
commit
|
commitdiff
|
tree
2019-12-30
M
a
r
k
Abraham
Remove use of tuple in
LINCS code for G
P
U
implementation
commit
|
commitdiff
|
tree
2019-12-28
Mark Abr
a
ham
Remo
v
e GMX_CYCLECOUNTE
R
S
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
Merge "M
e
r
g
e origin/release-2019
into release-2020
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Mark A
b
raham
Remove
s
upport fo
r
ARMv
7
commit
|
commitdiff
|
tree
2019-12-28
Mark Abrah
a
m
Stop t
e
stin
g
ARM
v
7
commit
|
commitdiff
|
tree
2019-12-17
Mark
A
braham
Fix
t
h
a
t tes
t
s intended for multiple ranks ru
n
that wa
y
commit
|
commitdiff
|
tree
2019-12-14
Ma
r
k
A
braham
Simplify gmxapi RPATH handling
commit
|
commitdiff
|
tree
2019-12-12
M
a
rk Ab
r
a
ham
M
erge "Me
r
ge bran
c
h 'orig
i
n/release-2020
'
into master"
commit
|
commitdiff
|
tree
2019-12-11
Mark Abraham
Document DOMAINDECOMP(cr
)
correctly
commit
|
commitdiff
|
tree
2019-12-10
M
a
rk A
b
raha
m
Simp
l
i
f
y gmxapi RPATH handling
commit
|
commitdiff
|
tree
2019-12-06
Mark A
b
ra
h
am
Avoid 3
8
6
O
3
c
o
d
egen bug
commit
|
commitdiff
|
tree
2019-12-06
Mark Abraham
Prov
i
de mo
r
e feed
b
ack whe
n
listed forces tests fail
commit
|
commitdiff
|
tree
2019-12-04
M
a
rk Abrah
a
m
A
d
ded O
p
enCL b
u
i
l
d to relea
s
e matrix
commit
|
commitdiff
|
tree
2019-12-04
Mark Abraham
Removed u
n
necessar
y
link_directories command
fo
r
gtest
commit
|
commitdiff
|
tree
2019-12-01
M
a
r
k Abr
a
ham
Fu
r
ther
i
mprove taskassignmen
t
exception
handling
commit
|
commitdiff
|
tree
2019-11-29
Mark Abraham
Merge bra
n
ch relea
s
e-2019 into releas
e
-2020
commit
|
commitdiff
|
tree
2019-11-27
Mar
k
Abraha
m
Disable GPU PME-
P
P communication with mdrun -pmefft
cpu
commit
|
commitdiff
|
tree
2019-11-26
Mar
k
Abraham
Improve h
a
ndli
n
g of task-
a
ssignment
exceptions
commit
|
commitdiff
|
tree
2019-11-26
M
ark Abraham
Rela
x
tolerance
f
o
r
bd t
e
s
ts
commit
|
commitdiff
|
tree
2019-11-21
Ma
r
k Abraham
M
erge branch release-2020
commit
|
commitdiff
|
tree
2019-11-21
Mark
A
braham
New cool quote
commit
|
commitdiff
|
tree
2019-11-20
Mark Abr
a
ham
Quiet uninitialized va
r
i
able warning with c
l
ang 9
commit
|
commitdiff
|
tree
2019-11-19
Mark
A
braham
Updated release notes for CO
D
ATA update
commit
|
commitdiff
|
tree
2019-11-16
M
a
rk Abraha
m
Rela
x
ed listed fo
r
ces test tolerances
commit
|
commitdiff
|
tree
2019-11-16
Mark
A
b
raham
Stop testing tha
t
hw
l
o
c
cache-size detectio
n
wor
k
s
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
Mark Abraham
Tests for valid perio
d
i
c actions
commit
|
commitdiff
|
tree
2019-10-13
Mark
A
braham
Ens
u
re
envi
r
o
nment
v
ariab
l
e
use
does not give war
n
ings
commit
|
commitdiff
|
tree
2019-10-07
M
a
rk Ab
r
a
h
am
Extend
GPU trai
t
s
c
l
ass
commit
|
commitdiff
|
tree
2019-10-04
Mark Abraham
Fix that tests int
e
nded
fo
r
multiple
r
anks run that w
a
y
commit
|
commitdiff
|
tree
2019-10-02
Mark Abraham
Improve PME t
e
stin
g
commit
|
commitdiff
|
tree
2019-10-01
Mark Abraham
Mo
v
e
G
PU
t
ask
assignment
commit
|
commitdiff
|
tree
2019-10-01
Mark Abr
a
ham
Fix icc warnings
commit
|
commitdiff
|
tree
2019-10-01
Ma
r
k Abr
a
ham
Removed
depend
e
n
cy on com
m
rec of
m
d
r
u
n setup
commit
|
commitdiff
|
tree
2019-09-30
M
a
rk Abraham
M
ake
a
b
u
i
l
der for D
D
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Improve MiMi
C
te
s
t imp
l
ementation
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Stop checking CUD
A
v
e
r
s
i
on reported by nvcc
commit
|
commitdiff
|
tree
2019-09-27
Mark Ab
r
aham
F
i
x gro file
ou
t
put w
i
th
i
ndex gro
u
p
s
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Ad
d
tests f
o
r editconf file conv
e
rsion with indexing
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
F
ix gro file output
w
it
h
in
d
ex groups
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Remove leftov
e
r su
p
port fo
r
pre-9
.
0 CUDA
commit
|
commitdiff
|
tree
2019-09-25
M
ark Ab
r
aham
Fix
l
og file flag output
commit
|
commitdiff
|
tree
2019-09-24
Mark Abraham
Fix n
o
-MPI CUDA build
commit
|
commitdiff
|
tree
2019-09-24
Ma
r
k A
b
raham
Merge "Merge bra
n
ch re
l
e
ase-
2
0
1
9 into master"
commit
|
commitdiff
|
tree
2019-09-24
Mark
A
braham
Fix
c
la
n
g unused
-
function warning
s
commit
|
commitdiff
|
tree
2019-09-23
Mark Ab
r
aham
Fixes to
br
o
ken C
U
D
A
compiler
f
lags
commit
|
commitdiff
|
tree
2019-09-23
Mark Abraham
F
ix 1D-1pulse s
u
pport
commit
|
commitdiff
|
tree
2019-09-20
Mar
k
Abra
h
am
R
e
f
actor t
o
create
a Gp
u
T
a
skAssig
n
ments object
commit
|
commitdiff
|
tree
2019-09-19
Mark Abraham
Use GPU halo e
x
c
hange only when compatible DD is avai
l
able
commit
|
commitdiff
|
tree
2019-09-19
Mark Abrah
a
m
Further
impr
o
ve getDDGridSetup
commit
|
commitdiff
|
tree
2019-09-16
Mark Abraha
m
Avoid shor
t
-range GPU operatio
n
s wi
t
h no work
commit
|
commitdiff
|
tree
2019-09-12
Mar
k
Abraham
Disable r
e
port-methods end-to-end t
e
st
commit
|
commitdiff
|
tree
2019-09-11
Mark
A
bra
h
am
Make gmx_mult
i
sim_
t
a
C++ object
commit
|
commitdiff
|
tree
2019-09-11
Mar
k
Abraham
Fi
x
mult
i
-sim
r
es
t
art
h
andling i
n
corner cases
commit
|
commitdiff
|
tree
2019-09-10
M
a
rk Abrah
a
m
Avoid
w
ar
n
ing in
n
o
-mpi build
commit
|
commitdiff
|
tree
2019-09-10
Mark Abraham
Use more RAII seman
t
ics
w
ith t_commrec
commit
|
commitdiff
|
tree
2019-09-06
Mark Abraham
Cl
e
an up
c
ommrec uniformly
commit
|
commitdiff
|
tree
2019-09-05
M
a
rk Abraham
Update
m
d
run t
e
s
t
com
p
ariso
n
in
f
rastr
u
cture
commit
|
commitdiff
|
tree
2019-09-03
Mark
Abrah
a
m
Simpl
i
fy energy-file compari
s
ons in
t
ests
commit
|
commitdiff
|
tree
2019-09-02
Mark Abraham
Move init
i
alization of
clFFT
commit
|
commitdiff
|
tree
2019-08-30
Mark Abr
a
ham
Fix build matrices
commit
|
commitdiff
|
tree
2019-08-29
Mark A
b
raham
More quotes
commit
|
commitdiff
|
tree
2019-08-28
Mark
A
brah
a
m
Fix integ
r
ation issues
commit
|
commitdiff
|
tree
2019-08-28
M
a
rk
Abr
a
ham
Improved
u
sab
i
lity o
f
gr
o
mpp
b
y rejecting
m
o
r
e inv
a
lid
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
Mark A
b
raham
Ad
d
integration test
s
for exact r
e
start
s
commit
|
commitdiff
|
tree
2019-08-26
Ma
r
k A
b
raham
Ma
k
e FEP rerun t
e
sts
co
v
er the intend
e
d
l
am
b
d
a spac
e
commit
|
commitdiff
|
tree
2019-08-26
M
ark Abraham
Converted a CUDA config to use clang host-only c
o
mpil
a
tio
n
commit
|
commitdiff
|
tree
2019-08-26
Ma
r
k Ab
r
a
h
a
m
Fix pairli
s
t
b
ug
commit
|
commitdiff
|
tree
2019-08-23
M
a
rk
Abrah
a
m
Update clan
g
-ti
d
y
to clang version
8
commit
|
commitdiff
|
tree
2019-08-22
M
ark
A
br
a
ham
M
erge branch re
l
ease-
2
019
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Improve clang-ana
l
yzer buil
d
t
i
me
commit
|
commitdiff
|
tree
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