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Version 2020.1
2019-12-31
Mark Abraha
m
Avoid 386 O3
c
o
degen bug even more
commit
|
commitdiff
|
tree
2019-12-30
Mark Ab
r
aha
m
Tests
that verify serializer
b
e
ha
v
iou
r
s
commit
|
commitdiff
|
tree
2019-12-30
M
ark Abraham
Remove use of tuple
i
n LINCS code fo
r
G
P
U impleme
n
tation
commit
|
commitdiff
|
tree
2019-12-28
Mark
Abraham
M
e
rge "Me
r
ge origi
n
/release-2019 in
t
o re
l
ease-2020
.
.
.
commit
|
commitdiff
|
tree
2019-12-17
Mark Abraham
F
ix that
tests
i
n
tended
fo
r
multiple ranks run th
a
t
way
commit
|
commitdiff
|
tree
2019-12-14
M
ark Abraha
m
Simpl
i
f
y
g
mxapi RPATH hand
l
i
ng
commit
|
commitdiff
|
tree
2019-12-11
Mark
A
braham
Document DOMAINDE
C
O
M
P(cr) cor
r
ectly
commit
|
commitdiff
|
tree
2019-12-10
Mark
A
bra
h
am
Simpli
f
y g
m
xapi RPATH handling
commit
|
commitdiff
|
tree
2019-12-06
Ma
r
k Abraham
Avoid
386 O3 c
o
degen bug
commit
|
commitdiff
|
tree
2019-12-06
M
ark Abr
a
ham
Prov
i
de mo
r
e feedba
c
k wh
e
n listed forces tests fail
commit
|
commitdiff
|
tree
2019-12-04
Mark Abraham
Adde
d
O
p
enCL
b
uild to
r
e
l
ease matrix
commit
|
commitdiff
|
tree
2019-12-04
Mark Abraham
Rem
o
v
ed unneces
s
ary
link
_
directories c
o
mm
a
nd for gt
e
st
commit
|
commitdiff
|
tree
2019-12-01
Mark A
b
raham
F
u
rt
h
er
improve taskassignme
n
t exce
p
tion hand
l
i
n
g
commit
|
commitdiff
|
tree
2019-11-29
Ma
r
k Abraham
M
e
rge
bra
n
ch
r
e
l
ease
-
20
1
9 into
r
elease-2020
commit
|
commitdiff
|
tree
2019-11-27
Mark Abraham
Disable
G
P
U
P
M
E
-
P
P
communica
t
ion wi
t
h
mdrun
-p
m
efft
c
pu
commit
|
commitdiff
|
tree
2019-11-26
Mark Abraham
Impro
v
e handli
n
g of task-
a
ssignment exceptions
commit
|
commitdiff
|
tree
2019-11-26
Mark Ab
r
aham
Relax t
o
le
r
ance for
b
d tests
commit
|
commitdiff
|
tree
2019-11-21
Mark Abraha
m
New cool q
u
o
te
commit
|
commitdiff
|
tree
2019-11-20
Mark Abra
h
a
m
Qu
i
et uninitialized vari
a
bl
e
wa
r
ning with clang 9
commit
|
commitdiff
|
tree
2019-11-19
Mark
Abraham
Upd
a
te
d
r
e
lease notes
for CODATA upd
a
t
e
commit
|
commitdiff
|
tree
2019-11-16
M
ark Abraha
m
Relaxed listed forces
t
est tolerances
commit
|
commitdiff
|
tree
2019-11-16
Mark Abraha
m
Stop testing
that hw
l
oc cache-size detection works
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
Mark Abraham
Tests for valid periodic actions
commit
|
commitdiff
|
tree
2019-10-13
M
a
r
k
Abraham
E
n
su
r
e environmen
t
variable
u
se
d
oes not g
i
ve warnings
commit
|
commitdiff
|
tree
2019-10-07
Mark Abraham
Extend GPU traits class
commit
|
commitdiff
|
tree
2019-10-04
Mark Abraham
Fix t
h
at tests intended for multiple rank
s
run that way
commit
|
commitdiff
|
tree
2019-10-02
M
ark Abr
a
ham
I
m
p
rove
P
ME testing
commit
|
commitdiff
|
tree
2019-10-01
Mark Abraham
M
o
v
e
GPU task assi
g
n
m
e
nt
commit
|
commitdiff
|
tree
2019-10-01
M
ark Abraham
Fix icc
w
arnings
commit
|
commitdiff
|
tree
2019-10-01
Mark Ab
r
aham
Removed dependency on
c
ommrec
of mdrun
s
etup
commit
|
commitdiff
|
tree
2019-09-30
Mark A
b
ra
h
am
Make a builder for DD
commit
|
commitdiff
|
tree
2019-09-27
Ma
r
k
A
braham
Impro
v
e MiMiC test im
p
lementation
commit
|
commitdiff
|
tree
2019-09-27
M
ark A
b
raham
Stop chec
k
i
n
g CUDA
v
ersion r
e
ported
b
y nvcc
commit
|
commitdiff
|
tree
2019-09-27
Mark Ab
r
aham
Fi
x
gro fil
e
o
utput w
i
th index
g
roups
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
A
d
d
tests
f
o
r
editconf fi
l
e convers
i
on w
i
th i
n
dexing
commit
|
commitdiff
|
tree
2019-09-27
Mark Abr
a
ham
F
i
x gro fil
e
output
w
ith inde
x
groups
commit
|
commitdiff
|
tree
2019-09-27
Mar
k
A
b
rah
a
m
Remove
leftove
r
support for pre-9
.
0 CUD
A
commit
|
commitdiff
|
tree
2019-09-25
Mark Abraham
Fix log file flag output
commit
|
commitdiff
|
tree
2019-09-24
Mark Abraha
m
Fix no-MPI CUDA b
u
i
l
d
commit
|
commitdiff
|
tree
2019-09-24
Mark Abraham
Merge "Merge br
a
nch relea
s
e
-
2019 into master"
commit
|
commitdiff
|
tree
2019-09-24
Ma
r
k
A
b
r
a
ham
Fix cl
a
ng
u
nused-fun
c
tion warnings
commit
|
commitdiff
|
tree
2019-09-23
Mark Abrah
a
m
Fixes to broken CUDA
compiler
f
lags
commit
|
commitdiff
|
tree
2019-09-23
Mark A
b
raham
Fix 1D-1pulse suppo
r
t
commit
|
commitdiff
|
tree
2019-09-20
Mar
k
Abraham
Refactor to create a
GpuTaskAs
s
ignments object
commit
|
commitdiff
|
tree
2019-09-19
Mark Abr
a
ham
U
s
e GPU halo exchange only wh
e
n compa
t
ible D
D
is a
v
a
ilable
commit
|
commitdiff
|
tree
2019-09-19
Mark Abraham
Further
i
m
prove getDD
G
ridSe
t
up
commit
|
commitdiff
|
tree
2019-09-16
M
ark A
b
raham
Avoid short-range GPU ope
r
ations with no
w
or
k
commit
|
commitdiff
|
tree
2019-09-12
M
ar
k
Abraham
D
i
sable report-methods end-to-end t
e
s
t
commit
|
commitdiff
|
tree
2019-09-11
M
a
rk Ab
r
a
ham
Make
gmx_multisim_t a C++ object
commit
|
commitdiff
|
tree
2019-09-11
Mark Abraha
m
F
i
x
multi-sim res
t
a
r
t handling in c
o
rner cases
commit
|
commitdiff
|
tree
2019-09-10
Mark Abraham
Avoid
w
arning in no-mpi build
commit
|
commitdiff
|
tree
2019-09-10
Mark A
b
r
aham
Use more RAII semantics
with t_commrec
commit
|
commitdiff
|
tree
2019-09-06
Mark
A
brah
a
m
Clea
n
up commrec uniformly
commit
|
commitdiff
|
tree
2019-09-05
Mark
Abraham
Update mdrun te
s
t compariso
n
i
nfr
a
structure
commit
|
commitdiff
|
tree
2019-09-03
M
ark Abr
a
ha
m
S
i
mplify ene
r
gy-file compar
i
sons in t
e
sts
commit
|
commitdiff
|
tree
2019-09-02
Mark Abraham
Move initialization of
c
lFFT
commit
|
commitdiff
|
tree
2019-08-30
Mark
A
b
raham
Fix build m
a
trice
s
commit
|
commitdiff
|
tree
2019-08-29
Mark Abrah
a
m
M
ore q
u
otes
commit
|
commitdiff
|
tree
2019-08-28
Mark Ab
r
a
ham
Fix int
e
g
ration issues
commit
|
commitdiff
|
tree
2019-08-28
Mark Abr
a
ham
I
mproved usability of grompp
by rejecting more inv
a
l
id
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
M
ark Abra
h
am
Add inte
g
r
a
tion te
s
ts f
o
r e
x
a
c
t r
e
starts
commit
|
commitdiff
|
tree
2019-08-26
Mark
Abr
a
h
a
m
Make FEP rerun
tests cover the intended lambda spac
e
commit
|
commitdiff
|
tree
2019-08-26
Mark Abra
h
am
Converted a C
U
DA confi
g
to use cla
n
g host-only compil
a
tio
n
commit
|
commitdiff
|
tree
2019-08-26
M
ark Abraham
Fix
p
airlist bu
g
commit
|
commitdiff
|
tree
2019-08-23
Ma
r
k Ab
r
a
h
am
Update clang-tidy to clang version 8
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Merge bra
n
c
h
relea
s
e-2019
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
I
m
prove c
l
a
n
g-a
n
alyzer buil
d
ti
m
e
commit
|
commitdiff
|
tree
2019-08-22
M
ark Abraham
F
ix release m
a
tr
i
x
commit
|
commitdiff
|
tree
2019-08-21
Mark Ab
r
aham
I
m
p
rove org
a
ni
z
at
i
o
n
of LINCS
rep
o
rting
commit
|
commitdiff
|
tree
2019-08-20
Mark
Abraham
Apply clan
g
-tidy-8 read
a
bi
l
ity-uppercase-li
t
eral
-
s
uffix
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Use potential-s
h
i
f
t
as d
e
fault modifier
commit
|
commitdiff
|
tree
2019-08-20
Mar
k
Abr
a
ham
Re
d
uce
c
o
si
n
e
a
cceleration quantity
pro
p
erly
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Fi
x
is
s
u
e
s
f
o
r
clang-analyz
e
r-8
commit
|
commitdiff
|
tree
2019-08-19
Mark Abraham
Moder
n
ize t_mat
r
ix
,
t_mappin
g
,
t
_rg
b
commit
|
commitdiff
|
tree
2019-08-19
Mark Abraham
Moderniz
e
t
_
psdata
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Update testing matrices and fix warnings
commit
|
commitdiff
|
tree
2019-08-16
Mark Ab
r
a
ham
M
ov
e
keyvalu
e
treewriter code
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Stop nbnxm/grid
.
h dependi
n
g on SIMD m
o
dule
commit
|
commitdiff
|
tree
2019-08-15
Mark Abraham
Remove
r
un-time chec
k
from
c
alc_shifts
commit
|
commitdiff
|
tree
2019-08-14
Mark Abraham
Fix
v
v i
n
teg
r
ators
commit
|
commitdiff
|
tree
2019-08-13
Mark Abraham
Remove workaround for buggy cmake
commit
|
commitdiff
|
tree
2019-08-13
Ma
r
k Abr
a
h
am
Fix icc 19 code
g
en issu
e
commit
|
commitdiff
|
tree
2019-08-12
M
a
rk Ab
r
a
h
am
Q
u
iet warning
commit
|
commitdiff
|
tree
2019-08-12
M
ark Abraham
Fix
ocl_ker
n
e
l target
commit
|
commitdiff
|
tree
2019-08-08
M
ark Abraham
F
ix e
s
timate of t
h
e size of a j list
commit
|
commitdiff
|
tree
2019-08-08
Mark Abr
a
ha
m
Initialize gm
x
_ekindata_t and t_vcm
p
roperly
commit
|
commitdiff
|
tree
2019-08-08
M
ark
A
brah
a
m
Sto
p
t
e
sting ICC
o
n Windo
w
s
commit
|
commitdiff
|
tree
2019-08-06
Mark
Abr
a
ham
Fix for MSVC+CUDA
commit
|
commitdiff
|
tree
2019-08-05
Mark Abraham
Add quote
commit
|
commitdiff
|
tree
2019-08-05
Mark
A
braham
Remove libgr
o
macs_genera
t
ed
contributions from F
i
ndCUD
A
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Abra
h
am
Manage compiler flags and so
m
e i
n
clude options pe
r
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
Impro
v
e
u
se of
object
lib
r
aries in
l
ib
g
romacs
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
Me
r
ge "Merge
r
elease-2019 into ma
s
ter"
commit
|
commitdiff
|
tree
2019-07-24
M
ark Ab
r
a
ham
R
e
move tests
o
f
m
ake_unique
commit
|
commitdiff
|
tree
2019-07-23
Ma
r
k Abrah
a
m
U
p
d
ate developer guide
commit
|
commitdiff
|
tree
2019-07-16
M
a
rk Abr
a
h
a
m
Add gpubuffero
p
s test matr
i
x
commit
|
commitdiff
|
tree
2019-07-11
M
a
rk Abraham
Fix pre-s
u
bmit b
u
ild m
a
trix and des
c
ript
i
on
commit
|
commitdiff
|
tree
2019-07-08
Mark Abraha
m
Fix hwloc and
s
phinx de
t
ec
t
ion
commit
|
commitdiff
|
tree
2019-07-08
M
a
rk Abraham
Test specific
hwlo
c
versio
n
s
commit
|
commitdiff
|
tree
2019-07-05
Mark Abr
a
ham
Impro
v
e tests of index blo
c
k
construction
commit
|
commitdiff
|
tree
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