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New cool quote
2019-11-21
Mark Abra
h
am
N
e
w cool qu
o
te
commit
|
commitdiff
|
tree
2019-11-20
Mark
Abraham
Quiet uninitialized variable warning wit
h
clang 9
commit
|
commitdiff
|
tree
2019-11-19
Mark Abraham
Upd
a
ted release notes for CODATA update
commit
|
commitdiff
|
tree
2019-11-16
Mark Abraham
Relaxed lis
t
e
d forc
e
s test tolerances
commit
|
commitdiff
|
tree
2019-11-16
Ma
r
k
A
braham
S
t
o
p testing that hwl
o
c
cache-size detection works
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
M
a
rk Abr
a
h
a
m
Test
s
for vali
d
p
eriod
i
c action
s
commit
|
commitdiff
|
tree
2019-10-13
M
ark
A
braham
Ensure enviro
n
men
t
variable
u
se does not giv
e
warnings
commit
|
commitdiff
|
tree
2019-10-07
Mark A
b
raham
Extend GPU traits class
commit
|
commitdiff
|
tree
2019-10-04
Mar
k
Abraham
Fix
that test
s
intended for
multipl
e
ranks run that
w
ay
commit
|
commitdiff
|
tree
2019-10-02
Mark Abraham
Im
p
r
ov
e
PME testing
commit
|
commitdiff
|
tree
2019-10-01
Mark Abraham
Move GPU task assignment
commit
|
commitdiff
|
tree
2019-10-01
Ma
r
k Abraham
F
ix i
c
c warn
i
ngs
commit
|
commitdiff
|
tree
2019-10-01
Ma
r
k Abraham
Removed
d
epende
n
cy on
com
m
rec of mdrun setup
commit
|
commitdiff
|
tree
2019-09-30
Mar
k
A
brah
a
m
Make
a
builde
r
for
DD
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
I
m
p
r
ov
e
Mi
M
i
C
tes
t
imp
l
em
e
ntation
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Sto
p
c
h
ecking CUDA version
reported by nvcc
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraha
m
Fix gro file outpu
t
with index gr
o
ups
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Ad
d
te
s
ts for editconf file
conversion with indexing
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
F
i
x
g
r
o file output with
index gr
o
ups
commit
|
commitdiff
|
tree
2019-09-27
Mark Ab
r
aham
R
emove
l
eftover suppo
r
t f
o
r
pre-9
.
0
C
UDA
commit
|
commitdiff
|
tree
2019-09-25
Mark Abraham
Fix log
file f
l
ag output
commit
|
commitdiff
|
tree
2019-09-24
Mark
Abraham
F
i
x no-MPI CUDA
b
uild
commit
|
commitdiff
|
tree
2019-09-24
Mark Abraham
Merge "
M
erge
br
a
nch release-20
1
9 int
o
master"
commit
|
commitdiff
|
tree
2019-09-24
Mark Abraham
Fix clang unused
-
f
u
nction warnings
commit
|
commitdiff
|
tree
2019-09-23
Mar
k
Abraham
Fixes
t
o b
r
oken CUDA
compiler flags
commit
|
commitdiff
|
tree
2019-09-23
Mark Abraham
Fi
x
1D-1p
u
lse support
commit
|
commitdiff
|
tree
2019-09-20
Mark Abraham
Refa
c
tor to
c
r
eate a GpuTaskAss
i
gnmen
t
s
o
b
ject
commit
|
commitdiff
|
tree
2019-09-19
M
a
rk
A
braha
m
U
s
e GPU hal
o
exch
a
nge
o
n
ly
w
hen
c
omp
a
t
i
b
l
e D
D
i
s available
commit
|
commitdiff
|
tree
2019-09-19
M
a
r
k
Abraham
Further improve getDDGridSet
u
p
commit
|
commitdiff
|
tree
2019-09-16
Mark Abraham
Av
o
id sho
r
t-range GPU oper
a
tion
s
with no
wo
r
k
commit
|
commitdiff
|
tree
2019-09-12
Mark Abraham
Disable
r
epor
t
-
methods end-t
o
-end test
commit
|
commitdiff
|
tree
2019-09-11
Mark Ab
r
aham
Make
g
mx_mu
l
tisim_t a C++ object
commit
|
commitdiff
|
tree
2019-09-11
Ma
r
k Abr
a
ham
Fix
m
u
l
ti-sim resta
r
t handl
i
ng in corner c
a
s
e
s
commit
|
commitdiff
|
tree
2019-09-10
M
ar
k
A
braham
Avoid warning in no-mp
i
build
commit
|
commitdiff
|
tree
2019-09-10
Mark
A
b
raham
Use
m
ore RAII s
e
mantics
with
t_commrec
commit
|
commitdiff
|
tree
2019-09-06
Mark Abr
a
ham
Clean up c
o
mmrec u
n
i
formly
commit
|
commitdiff
|
tree
2019-09-05
Mark Abraham
U
p
date mdrun test comparison infrastructure
commit
|
commitdiff
|
tree
2019-09-03
Mark Abraham
S
i
mplify e
n
ergy-file comparison
s
in tests
commit
|
commitdiff
|
tree
2019-09-02
Ma
r
k
Abraham
M
o
v
e initializa
t
ion
o
f clFFT
commit
|
commitdiff
|
tree
2019-08-30
Mark
A
braham
Fix bui
l
d
ma
t
rices
commit
|
commitdiff
|
tree
2019-08-29
Mark Abr
a
ham
Mor
e
quotes
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraha
m
Fix
integration issu
e
s
commit
|
commitdiff
|
tree
2019-08-28
Mark
A
braham
Improved usability of grompp by r
e
je
c
ting more invalid
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
M
a
rk Abraham
Add integration tests for exact resta
r
ts
commit
|
commitdiff
|
tree
2019-08-26
M
ark Ab
r
aham
Ma
k
e F
E
P
rerun tests co
v
er the intended lambda space
commit
|
commitdiff
|
tree
2019-08-26
Mark
A
b
raham
Converted a CUD
A
config to use clang host-o
n
ly com
p
ilation
commit
|
commitdiff
|
tree
2019-08-26
M
a
rk Abrah
a
m
Fix
p
a
irl
i
st b
u
g
commit
|
commitdiff
|
tree
2019-08-23
Ma
r
k
Abr
a
ham
Update clang-tidy to clang
v
e
rsion 8
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Merge branc
h
r
e
le
a
se
-
20
1
9
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
I
mp
r
ove clang-ana
l
yzer build
t
i
m
e
commit
|
commitdiff
|
tree
2019-08-22
M
ark
A
braham
Fix release
m
atrix
commit
|
commitdiff
|
tree
2019-08-21
Mark Abraham
Im
p
r
ove organizati
o
n
of LINCS reportin
g
commit
|
commitdiff
|
tree
2019-08-20
Mar
k
A
b
ra
h
a
m
Apply clang-tid
y
-
8 readabili
t
y-uppercase-literal-suffix
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Use po
t
enti
a
l-shift
a
s
default modi
f
ier
commit
|
commitdiff
|
tree
2019-08-20
Mark Abr
a
ham
Reduce cos
i
ne ac
c
elera
t
ion quantity properly
commit
|
commitdiff
|
tree
2019-08-20
M
ark Abraham
Fix
issues for c
l
ang-analyzer-8
commit
|
commitdiff
|
tree
2019-08-19
Mark
A
braham
Modernize t_
m
atrix, t_mapping, t_rgb
commit
|
commitdiff
|
tree
2019-08-19
M
a
rk
A
b
r
aham
Moder
n
ize t_psdata
commit
|
commitdiff
|
tree
2019-08-16
Ma
r
k Abraham
Update testin
g
m
atrices
a
nd f
i
x w
a
rni
n
gs
commit
|
commitdiff
|
tree
2019-08-16
Mark Abrah
a
m
M
o
ve keyvaluetreewrit
e
r code
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
S
top
n
bnxm/gri
d
.
h
d
e
p
end
i
ng on SIM
D
m
odule
commit
|
commitdiff
|
tree
2019-08-15
Mark Abraham
Rem
o
ve run-time
check from cal
c
_shift
s
commit
|
commitdiff
|
tree
2019-08-14
Mark
A
braham
Fix vv integrat
o
rs
commit
|
commitdiff
|
tree
2019-08-13
Mark
A
bra
h
am
Re
m
ove w
o
r
k
around for buggy cmake
commit
|
commitdiff
|
tree
2019-08-13
Mark
Abraham
F
ix
icc 19
c
odegen iss
u
e
commit
|
commitdiff
|
tree
2019-08-12
Mark Abrah
a
m
Quiet warning
commit
|
commitdiff
|
tree
2019-08-12
Mark Abraham
Fix ocl
_
kernel target
commit
|
commitdiff
|
tree
2019-08-08
Mark Abra
h
am
Fix estimate of th
e
size of
a
j list
commit
|
commitdiff
|
tree
2019-08-08
Ma
r
k Abraham
Initia
l
ize gmx
_
ekindata_
t
a
n
d t_vcm pr
o
perly
commit
|
commitdiff
|
tree
2019-08-08
M
ark Abra
h
am
St
o
p testing ICC on
W
i
n
dows
commit
|
commitdiff
|
tree
2019-08-06
Mark Abraham
Fix f
o
r MSV
C
+CUDA
commit
|
commitdiff
|
tree
2019-08-05
Mark Abraha
m
Add
q
u
o
t
e
commit
|
commitdiff
|
tree
2019-08-05
Mark Abraham
Remove libgr
o
macs_generated contrib
u
tion
s
f
rom FindCUDA
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mar
k
Abr
a
ha
m
Mana
g
e c
o
mpiler
f
la
g
s an
d
some include
opt
i
o
n
s
per
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
Impro
v
e
u
se
of obj
e
ct librari
e
s
in libgrom
a
cs
commit
|
commitdiff
|
tree
2019-08-01
Ma
r
k
A
brah
a
m
Merge "Merge release-2019
i
nto master"
commit
|
commitdiff
|
tree
2019-07-24
Mark Abr
a
ham
Remove
tests of m
a
ke_unique
commit
|
commitdiff
|
tree
2019-07-23
Mar
k
Ab
r
aha
m
Update develope
r
gu
i
de
commit
|
commitdiff
|
tree
2019-07-16
Ma
r
k
Abraham
Add
g
p
ubuffer
o
p
s
test matrix
commit
|
commitdiff
|
tree
2019-07-11
Mark Abraham
Fix pr
e
-submi
t
build matrix and de
s
cription
commit
|
commitdiff
|
tree
2019-07-08
Mark Abraham
F
ix
hwlo
c
and sphinx detection
commit
|
commitdiff
|
tree
2019-07-08
Mark Abraham
Te
s
t specific hwloc versions
commit
|
commitdiff
|
tree
2019-07-05
Mark Ab
r
aham
Improv
e
te
s
ts of index block construction
commit
|
commitdiff
|
tree
2019-07-05
Mark
A
braha
m
Modernize FindH
w
l
o
c
.
cmake
commit
|
commitdiff
|
tree
2019-07-04
Mark Abraham
Further clang-tidy-7 fix
commit
|
commitdiff
|
tree
2019-07-04
Mark
Abraham
F
ix
clang-tid
y
-
7
is
s
ues
commit
|
commitdiff
|
tree
2019-07-03
Ma
r
k Abrah
a
m
Reorder options
commit
|
commitdiff
|
tree
2019-07-02
Mark Abraham
C
lar
i
fy wo
r
ding of release not
e
s
commit
|
commitdiff
|
tree
2019-06-18
Mark Abraham
Move c
o
de h
a
ndling mdru
n
-gpu_id to taskas
s
ignment
.
.
.
commit
|
commitdiff
|
tree
2019-06-12
Ma
r
k Abraham
Fi
x
p
y
g
m
e
nts
d
etection for sphinx for
doc
s
build
commit
|
commitdiff
|
tree
2019-06-11
M
a
rk Abr
a
ha
m
Us
e
RAII appro
a
ches for har
d
ware i
n
format
i
on d
e
tect
i
on
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraham
Clean up multi
s
im, c
o
mmunicat
i
on, and REMD
cod
e
commit
|
commitdiff
|
tree
2019-06-11
Mark A
b
ra
h
am
Initiali
z
e all of gmx
_
domdec
_
com
m
_t
commit
|
commitdiff
|
tree
2019-05-24
Mark Abr
a
ham
Re
o
rde
r
c
o
d
e
before thread-MP
I
spawns threa
d
s
commit
|
commitdiff
|
tree
2019-05-23
Mark Abrah
a
m
Teach ArrayR
e
fWithPadding to make a con
s
t fla
v
ou
r
commit
|
commitdiff
|
tree
2019-05-23
Mark Abraha
m
Revert "Fixed dvdla
m
bda
for SH
A
KE + FE"
commit
|
commitdiff
|
tree
2019-05-22
Mark A
b
rah
a
m
Rewrite starting behavior
commit
|
commitdiff
|
tree
2019-05-22
M
ark A
b
ra
h
am
Introduce
t
ri
-
s
t
ate enums for rest
a
rts
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraha
m
M
o
v
e fun
c
tionality to mdrunutility
commit
|
commitdiff
|
tree
2019-05-20
M
ark
Abrah
a
m
Fix equa
t
ion
t
yp
o
commit
|
commitdiff
|
tree
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