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Added more docs and tests to EnumerationArray
2020-02-18
Ma
r
k Abr
a
ham
Added mo
r
e
docs and t
e
sts to EnumerationArra
y
commit
|
commitdiff
|
tree
2020-01-27
Mark Abr
a
ham
Up
d
ate some nb
n
xm ker
n
el constants to
constex
p
r
commit
|
commitdiff
|
tree
2020-01-27
Mar
k
Abraham
Remove element-
s
ize member f
i
elds
commit
|
commitdiff
|
tree
2020-01-27
Mark Abraha
m
M
ake NbnxnGpu class w
i
t
h
constru
c
tor
commit
|
commitdiff
|
tree
2020-01-17
Mark Abraham
R
e
gularize nbnx
m
modul
e
doxygen
commit
|
commitdiff
|
tree
2020-01-16
Mark Abraham
Ma
k
e nbn
x
m headers more self-conta
i
ned
commit
|
commitdiff
|
tree
2020-01-09
Mar
k
Ab
r
aham
C
lean up ewald module internals
commit
|
commitdiff
|
tree
2020-01-09
Mar
k
Ab
r
aham
Split lines with many copyr
i
ght y
e
a
r
s
commit
|
commitdiff
|
tree
2019-12-31
Ma
r
k Abrah
a
m
Avoid 386 O3
code
g
en bug even more
commit
|
commitdiff
|
tree
2019-12-30
Mar
k
Abr
a
ham
Tests that verify serializer
b
e
haviours
commit
|
commitdiff
|
tree
2019-12-30
Mar
k
Abraham
Remov
e
use of tuple i
n
LINCS code
f
o
r
GPU
i
m
ple
m
ent
a
tion
commit
|
commitdiff
|
tree
2019-12-28
Mark
Abra
h
am
Remove GMX_
C
YC
L
ECO
U
N
T
ERS
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
M
er
g
e "
M
erge
o
rigin/releas
e
-2019
i
n
to release
-
2
0
20
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
Remove support for
ARMv7
commit
|
commitdiff
|
tree
2019-12-28
Mark
Abraham
S
t
op testing A
R
Mv7
commit
|
commitdiff
|
tree
2019-12-17
Mark Abraham
Fix that test
s
inte
n
ded for multiple
r
anks run that w
a
y
commit
|
commitdiff
|
tree
2019-12-14
Ma
r
k Abraham
Simplify gmxapi RPA
T
H
handl
i
ng
commit
|
commitdiff
|
tree
2019-12-12
Mark Ab
r
aham
M
erge
"M
e
rge b
r
anch 'ori
g
in/release-2020' into
master"
commit
|
commitdiff
|
tree
2019-12-11
Ma
r
k Abraham
Docu
m
e
nt D
O
MAINDECOMP(cr) correctly
commit
|
commitdiff
|
tree
2019-12-10
M
a
rk Abraha
m
S
i
m
plify
g
mx
a
pi RPA
T
H
handling
commit
|
commitdiff
|
tree
2019-12-06
Mark Ab
r
a
h
am
Av
o
i
d
386 O
3
codegen bug
commit
|
commitdiff
|
tree
2019-12-06
Mark
Abraham
Provide more
fe
e
dback whe
n
l
i
s
t
ed force
s
t
e
sts f
a
il
commit
|
commitdiff
|
tree
2019-12-04
Mark A
b
raham
Added OpenCL bui
l
d
to
rel
e
ase
m
atrix
commit
|
commitdiff
|
tree
2019-12-04
Mark Ab
r
ah
a
m
Removed un
n
ecessary link_dir
e
cto
r
ies comm
a
nd for gte
s
t
commit
|
commitdiff
|
tree
2019-12-01
Mark Ab
r
aham
Fur
t
her improve taskassignment exce
p
t
io
n
handli
n
g
commit
|
commitdiff
|
tree
2019-11-29
Mark
A
braham
Mer
g
e branch r
e
lease-2019 into rele
a
se-2020
commit
|
commitdiff
|
tree
2019-11-27
Mark Abr
a
ham
Disable
GPU PME-PP communicati
o
n with
m
drun -pmefft cpu
commit
|
commitdiff
|
tree
2019-11-26
Mar
k
Abraham
Improve handli
n
g o
f
tas
k
-assignm
e
nt exceptio
n
s
commit
|
commitdiff
|
tree
2019-11-26
Mark Abraham
R
e
l
a
x
tolera
n
ce for bd tests
commit
|
commitdiff
|
tree
2019-11-21
Mark Abr
a
ham
Merge bra
n
ch r
e
l
eas
e
-2020
commit
|
commitdiff
|
tree
2019-11-21
Ma
r
k Abra
h
am
New co
o
l
q
u
ote
commit
|
commitdiff
|
tree
2019-11-20
Mark Abraham
Quiet uninitialized va
r
i
a
ble warning with clang 9
commit
|
commitdiff
|
tree
2019-11-19
Mark Abraham
Updated
release
note
s
for CODATA update
commit
|
commitdiff
|
tree
2019-11-16
Mark Abraham
Relaxed
l
isted f
o
rces tes
t
tolerance
s
commit
|
commitdiff
|
tree
2019-11-16
Mark A
b
ra
h
am
Stop
testing tha
t
hwloc cach
e
-size
d
ete
c
ti
o
n works
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
Ma
r
k A
b
rah
a
m
T
e
sts for valid period
i
c ac
t
ions
commit
|
commitdiff
|
tree
2019-10-13
M
ark A
b
raham
Ensure en
v
ironmen
t
v
a
riable use does not giv
e
w
a
r
n
ings
commit
|
commitdiff
|
tree
2019-10-07
Ma
r
k Abraham
Ex
t
end
G
P
U
tr
a
its class
commit
|
commitdiff
|
tree
2019-10-04
Mark Abraham
Fix that
tests in
t
ended
for mu
l
ti
p
le ranks
r
un that way
commit
|
commitdiff
|
tree
2019-10-02
Mark
A
braham
Imp
r
ove PME testing
commit
|
commitdiff
|
tree
2019-10-01
Mark Ab
r
aham
Mo
v
e
G
PU task assignment
commit
|
commitdiff
|
tree
2019-10-01
Mark A
b
raham
Fix icc
warn
i
ngs
commit
|
commitdiff
|
tree
2019-10-01
Mark Abraha
m
Removed
dependency o
n
co
m
mrec of mdrun setup
commit
|
commitdiff
|
tree
2019-09-30
Mar
k
Abraham
Make a build
e
r
f
or
D
D
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Improve MiM
i
C test implement
a
tion
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Stop chec
k
ing CU
D
A v
e
rsion repo
r
ted b
y
nvcc
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Fix gro file output with
i
ndex
groups
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Add t
e
sts for editconf file c
o
nve
r
sion with index
i
ng
commit
|
commitdiff
|
tree
2019-09-27
Mark Abrah
a
m
Fix
g
r
o fil
e
outpu
t
with index
groups
commit
|
commitdiff
|
tree
2019-09-27
Mar
k
Abrah
a
m
R
em
o
ve leftov
e
r support fo
r
pre-9
.
0 CUDA
commit
|
commitdiff
|
tree
2019-09-25
M
a
rk
Abr
a
ham
Fix log file f
l
ag output
commit
|
commitdiff
|
tree
2019-09-24
Mark Abra
h
a
m
Fix no-M
P
I CUDA build
commit
|
commitdiff
|
tree
2019-09-24
Ma
r
k Abraham
Merge "
M
erge branch release-2019 into mast
e
r"
commit
|
commitdiff
|
tree
2019-09-24
Mark Abraha
m
Fix cl
a
ng
unused-function warnings
commit
|
commitdiff
|
tree
2019-09-23
M
ark Abra
h
am
Fixes to broken CUDA compiler flags
commit
|
commitdiff
|
tree
2019-09-23
Mark A
b
raham
Fix
1D-1p
u
lse
su
p
port
commit
|
commitdiff
|
tree
2019-09-20
Mar
k
Abra
h
am
R
e
fac
t
o
r
to
c
r
eate a GpuTask
A
ssignments obje
c
t
commit
|
commitdiff
|
tree
2019-09-19
Mark Abrah
a
m
U
se GPU halo exchange only
wh
e
n
c
o
mpatible DD is
available
commit
|
commitdiff
|
tree
2019-09-19
M
ark Abraham
F
urther improv
e
getD
D
GridSet
u
p
commit
|
commitdiff
|
tree
2019-09-16
M
ark Abra
h
am
Avoid
s
hort-range
GPU
o
perations
with no w
o
rk
commit
|
commitdiff
|
tree
2019-09-12
Mark A
b
raha
m
Di
s
ab
l
e report-me
t
ho
d
s
end-to-end test
commit
|
commitdiff
|
tree
2019-09-11
Mark Abraha
m
M
a
k
e gmx_multisim_t a C++
o
bje
c
t
commit
|
commitdiff
|
tree
2019-09-11
Mark Abraham
F
ix m
u
lti-sim
r
e
s
tart handling
in corner case
s
commit
|
commitdiff
|
tree
2019-09-10
Mark Ab
r
a
ham
Avoid warning in no-mpi build
commit
|
commitdiff
|
tree
2019-09-10
Mar
k
A
braham
U
s
e
more RA
I
I
semantics with
t
_comm
r
ec
commit
|
commitdiff
|
tree
2019-09-06
Mark Abraham
Clean up commrec uniformly
commit
|
commitdiff
|
tree
2019-09-05
Mark Abra
h
am
Update mdrun test c
o
mpa
r
ison
infrastructur
e
commit
|
commitdiff
|
tree
2019-09-03
M
a
rk Abraham
Simpl
i
fy energ
y
-fi
l
e comparisons in
t
ests
commit
|
commitdiff
|
tree
2019-09-02
Mark Abraham
M
ove initiali
z
a
t
ion of clFFT
commit
|
commitdiff
|
tree
2019-08-30
Mark Abraham
Fix
build
mat
r
i
ces
commit
|
commitdiff
|
tree
2019-08-29
Mark A
b
raha
m
More quotes
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraham
Fix i
n
tegration is
s
ues
commit
|
commitdiff
|
tree
2019-08-28
Mar
k
A
braham
I
m
p
r
oved
u
sabi
l
ity of grompp by r
e
j
e
ct
i
ng more invalid
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
Ma
r
k
A
b
raham
Add in
t
egratio
n
tests for exact restarts
commit
|
commitdiff
|
tree
2019-08-26
Ma
r
k Abr
a
ham
Make FEP rerun
t
ests cove
r
the
i
ntended lambda spa
c
e
commit
|
commitdiff
|
tree
2019-08-26
Mark A
b
raham
Converte
d
a CUDA co
n
fig to u
s
e clang
host-only co
m
p
ilation
commit
|
commitdiff
|
tree
2019-08-26
Mark Abraham
Fix pairlist b
u
g
commit
|
commitdiff
|
tree
2019-08-23
Mark
A
braham
U
pdate
c
la
n
g-tidy
t
o clang versio
n
8
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Merge br
a
nc
h
release-2019
commit
|
commitdiff
|
tree
2019-08-22
Mark A
b
raham
Improve clang-a
n
alyzer
build tim
e
commit
|
commitdiff
|
tree
2019-08-22
Mark
A
braha
m
F
i
x release
m
atrix
commit
|
commitdiff
|
tree
2019-08-21
Mark Abraham
Improve
o
rganization of LINCS
r
ep
o
rting
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Appl
y
clang-tidy-8 readability-upper
c
ase-l
i
tera
l
-suffix
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Use p
o
tential-
s
hift as
de
f
a
u
lt modi
f
ie
r
commit
|
commitdiff
|
tree
2019-08-20
Mark Abra
h
am
Reduce cosin
e
acceleration quantity properly
commit
|
commitdiff
|
tree
2019-08-20
M
a
rk A
b
rah
a
m
Fix issues for clang-analy
z
e
r-8
commit
|
commitdiff
|
tree
2019-08-19
Mark Abraham
Modernize t_matrix, t_mapping, t_r
g
b
commit
|
commitdiff
|
tree
2019-08-19
Mark Abra
h
am
Modernize t_psdata
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Upd
a
te
testing matric
e
s and fi
x
warnings
commit
|
commitdiff
|
tree
2019-08-16
Mark
Abr
a
ham
Move keyvaluetreewriter code
commit
|
commitdiff
|
tree
2019-08-16
Mark
A
braham
Stop nbnx
m
/g
r
id
.
h
depending on SIMD module
commit
|
commitdiff
|
tree
2019-08-15
Mark Abraham
Remo
v
e run-time check
f
r
o
m calc_shifts
commit
|
commitdiff
|
tree
2019-08-14
M
ark Abraham
Fix vv int
e
grators
commit
|
commitdiff
|
tree
2019-08-13
Mark Abraham
R
emove workar
o
u
nd for buggy cm
a
k
e
commit
|
commitdiff
|
tree
2019-08-13
Ma
r
k Abraham
Fix
icc 1
9
code
g
en issue
commit
|
commitdiff
|
tree
2019-08-12
Mark Ab
r
a
h
am
Qui
e
t
warnin
g
commit
|
commitdiff
|
tree
2019-08-12
M
a
rk
A
braham
Fix ocl_ke
r
nel
t
arg
e
t
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Fix estimate of th
e
size of a
j list
commit
|
commitdiff
|
tree
2019-08-08
Ma
r
k Abraham
In
i
tial
i
z
e gmx
_
ekin
d
ata_t and t
_
vcm properly
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Stop testing I
C
C
on W
i
ndows
commit
|
commitdiff
|
tree
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