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cmake: install pbc.h for GMX_INSTALL_LEGACY_API
2020-01-09
Mark Abraham
Clean
u
p
ew
a
ld
m
o
dul
e
internal
s
commit
|
commitdiff
|
tree
2020-01-09
Mark A
b
raham
S
p
lit lines w
i
th m
a
ny copyright years
commit
|
commitdiff
|
tree
2019-12-31
M
a
rk
A
b
raham
A
void 386 O3 codegen bug even more
commit
|
commitdiff
|
tree
2019-12-30
Mark Abraham
Tests t
h
a
t ver
i
fy serializ
e
r
b
e
havi
o
urs
commit
|
commitdiff
|
tree
2019-12-30
Mark Abraham
Remo
v
e u
s
e of tupl
e
in L
I
NCS code for
G
PU implementat
i
on
commit
|
commitdiff
|
tree
2019-12-28
Mark Ab
r
aham
Remove GMX_C
Y
C
L
E
C
OUNT
E
RS
commit
|
commitdiff
|
tree
2019-12-28
Mark
Abraham
Merge
"
Me
r
ge origin
/
re
l
e
a
se-2019 into rele
a
se-2020
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Mark A
b
raham
Remove support for ARMv7
commit
|
commitdiff
|
tree
2019-12-28
M
ark Abr
a
ham
S
top
t
e
sting A
R
Mv7
commit
|
commitdiff
|
tree
2019-12-17
Mark
Abr
a
ha
m
Fix t
h
at tests intended for
m
u
l
ti
p
le rank
s
r
u
n tha
t
wa
y
commit
|
commitdiff
|
tree
2019-12-14
Mark Abraham
Simplify g
m
xa
p
i RPAT
H
han
d
ling
commit
|
commitdiff
|
tree
2019-12-12
M
ark Ab
r
aham
Merg
e
"Merge branch 'origin/
r
elease-2020'
i
nto master"
commit
|
commitdiff
|
tree
2019-12-11
Ma
r
k Ab
r
a
ham
Doc
u
ment DO
M
AINDE
C
OMP(cr)
cor
r
ectly
commit
|
commitdiff
|
tree
2019-12-10
Mark Abraham
Simplify gmxapi R
P
ATH hand
l
ing
commit
|
commitdiff
|
tree
2019-12-06
Mark
A
b
raham
A
v
oi
d
3
86 O3 codegen bug
commit
|
commitdiff
|
tree
2019-12-06
Ma
r
k Abraham
Provi
d
e m
o
re f
e
edback when lis
t
ed
for
c
es tests fail
commit
|
commitdiff
|
tree
2019-12-04
Ma
r
k Abraham
Adde
d
OpenCL
bu
i
ld to rel
e
ase matrix
commit
|
commitdiff
|
tree
2019-12-04
Mark
A
b
raham
R
emoved unnecessary
link_director
i
es
c
ommand for gtest
commit
|
commitdiff
|
tree
2019-12-01
M
a
rk
Ab
r
aham
Further improve t
a
sk
a
s
s
ignment exception handling
commit
|
commitdiff
|
tree
2019-11-29
Ma
r
k Ab
r
a
ham
Merge branch release-2019 into release
-
2
0
20
commit
|
commitdiff
|
tree
2019-11-27
Mark A
b
raha
m
Disa
b
le GPU PME-
P
P commun
i
cation with mdru
n
-p
m
efft cpu
commit
|
commitdiff
|
tree
2019-11-26
Mark A
b
raham
Improve handling of
task-assign
m
ent exc
e
pti
o
ns
commit
|
commitdiff
|
tree
2019-11-26
M
a
r
k Abraham
Relax to
l
er
a
nce for bd tes
t
s
commit
|
commitdiff
|
tree
2019-11-21
M
ark Abraham
Merge branc
h
release-2020
commit
|
commitdiff
|
tree
2019-11-21
Mark Abraham
Ne
w
cool quo
t
e
commit
|
commitdiff
|
tree
2019-11-20
Ma
r
k Abraham
Quiet un
i
n
i
t
ialized variabl
e
warni
n
g with
c
lang 9
commit
|
commitdiff
|
tree
2019-11-19
Mark Abra
h
am
Up
d
ated r
e
l
ease note
s
for CODATA upda
t
e
commit
|
commitdiff
|
tree
2019-11-16
Mark Abra
h
a
m
Rela
x
ed listed
for
c
e
s te
s
t tole
r
ances
commit
|
commitdiff
|
tree
2019-11-16
M
a
rk Abraham
Sto
p
t
e
stin
g
th
a
t hwloc cache-s
i
ze
detection wor
k
s
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
Ma
r
k Abraham
Tests for
v
alid periodic a
c
ti
o
ns
commit
|
commitdiff
|
tree
2019-10-13
Mark Abraha
m
En
s
ure en
v
iro
n
ment variab
l
e use does not g
i
ve w
a
rnin
g
s
commit
|
commitdiff
|
tree
2019-10-07
Mark
Abraham
Exte
n
d GPU t
r
aits class
commit
|
commitdiff
|
tree
2019-10-04
M
a
r
k
Abr
a
ham
Fix tha
t
tests inten
d
ed for multiple ranks run tha
t
way
commit
|
commitdiff
|
tree
2019-10-02
Mark Abraha
m
Improve PM
E
test
i
ng
commit
|
commitdiff
|
tree
2019-10-01
Mark Abraham
Mo
v
e
GPU
tas
k
a
s
si
g
nm
e
n
t
commit
|
commitdiff
|
tree
2019-10-01
Mark
A
braham
Fix icc warnings
commit
|
commitdiff
|
tree
2019-10-01
Mark
A
bra
h
a
m
Removed depe
n
den
c
y on commrec
o
f mdrun setup
commit
|
commitdiff
|
tree
2019-09-30
Mark Abraham
Mak
e
a
builder for DD
commit
|
commitdiff
|
tree
2019-09-27
M
ar
k
Abraham
Improve
Mi
M
iC t
e
st
i
mplementation
commit
|
commitdiff
|
tree
2019-09-27
M
ark
Ab
r
aham
Sto
p
c
hecking CUDA ve
r
sion r
e
ported by nvc
c
commit
|
commitdiff
|
tree
2019-09-27
Mark Abra
h
am
Fix gro file
o
utput with
i
n
dex groups
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Add
te
s
ts for editconf fil
e
conversion wi
t
h indexing
commit
|
commitdiff
|
tree
2019-09-27
Ma
r
k Abraham
Fix gro
file ou
t
p
ut with
i
ndex groups
commit
|
commitdiff
|
tree
2019-09-27
Mark A
b
raham
Remove le
f
tover su
p
port 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
M
ark Abrah
a
m
Fix no-MPI
CUDA
b
uild
commit
|
commitdiff
|
tree
2019-09-24
M
a
r
k
Abraham
M
erg
e
"M
e
rge bra
n
ch release-
2
01
9
int
o
mast
e
r"
commit
|
commitdiff
|
tree
2019-09-24
Mark
A
brah
a
m
Fix clang
u
nused
-
function warnings
commit
|
commitdiff
|
tree
2019-09-23
Mark Abr
a
ham
Fixes to bro
k
en
CU
D
A c
o
m
pil
e
r
f
lags
commit
|
commitdiff
|
tree
2019-09-23
M
a
rk Abr
a
ham
Fix 1D-1pulse
supp
o
rt
commit
|
commitdiff
|
tree
2019-09-20
Mar
k
Abraham
Re
f
actor to
c
reate a G
p
uTas
k
A
s
signm
e
nts object
commit
|
commitdiff
|
tree
2019-09-19
Mark Abraham
Use
GPU
h
alo exch
a
nge
o
n
ly wh
e
n compatible DD i
s
available
commit
|
commitdiff
|
tree
2019-09-19
Mark Ab
r
aha
m
Fu
r
th
e
r i
m
p
r
o
v
e getDDGrid
S
etup
commit
|
commitdiff
|
tree
2019-09-16
Mar
k
Ab
r
aham
Av
o
id short-r
a
nge
G
PU operations with no wo
r
k
commit
|
commitdiff
|
tree
2019-09-12
Mark Abraham
D
i
sable report-methods
en
d
-to-end
t
e
st
commit
|
commitdiff
|
tree
2019-09-11
Mark Abraham
Ma
k
e
g
m
x
_
multisim_t a C++ object
commit
|
commitdiff
|
tree
2019-09-11
Ma
r
k Abr
a
ham
Fix mul
t
i
-sim restart handling in corner c
a
ses
commit
|
commitdiff
|
tree
2019-09-10
Mark Abra
h
am
A
void warnin
g
in n
o
-mpi build
commit
|
commitdiff
|
tree
2019-09-10
Mark
Ab
r
aham
Use more RAII semantic
s
with t_commre
c
commit
|
commitdiff
|
tree
2019-09-06
Mark Abraham
Clean u
p
commrec uniform
l
y
commit
|
commitdiff
|
tree
2019-09-05
Mar
k
Ab
r
ah
a
m
Update mdrun tes
t
com
p
arison infra
s
tructure
commit
|
commitdiff
|
tree
2019-09-03
Mark Abraham
Simplif
y
energy-f
i
le
c
omparison
s
in tests
commit
|
commitdiff
|
tree
2019-09-02
M
a
rk Abraham
M
o
v
e initialization of clFFT
commit
|
commitdiff
|
tree
2019-08-30
Mark Abrah
a
m
Fi
x
build matr
i
ces
commit
|
commitdiff
|
tree
2019-08-29
Mark Abraham
More quotes
commit
|
commitdiff
|
tree
2019-08-28
Ma
r
k Abraham
Fi
x
int
e
grat
i
on
i
ssues
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraham
Improved us
a
bility of grompp by
re
j
ecting
mor
e
invalid
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
M
ark Abraham
Add in
t
egr
a
t
i
on test
s
for exact re
s
tar
t
s
commit
|
commitdiff
|
tree
2019-08-26
Mark Abr
a
ham
Make FEP rer
u
n tests
cover
the
intended
l
ambda
s
p
ace
commit
|
commitdiff
|
tree
2019-08-26
M
a
rk Abraham
C
o
n
verted
a
CUDA c
o
nfig to use cl
a
ng host-only compilation
commit
|
commitdiff
|
tree
2019-08-26
M
a
rk
Abraham
Fix pairli
s
t
b
ug
commit
|
commitdiff
|
tree
2019-08-23
Mark Abraham
Update
cla
n
g
-
tidy to clang
version 8
commit
|
commitdiff
|
tree
2019-08-22
Mark Abr
a
h
a
m
Merge branch re
l
ease-2019
commit
|
commitdiff
|
tree
2019-08-22
M
ark Ab
r
aham
Im
p
rove clang-a
n
alyzer b
u
ild time
commit
|
commitdiff
|
tree
2019-08-22
Mar
k
A
b
r
aham
Fix release matrix
commit
|
commitdiff
|
tree
2019-08-21
Mark Abraham
I
mprove o
r
g
a
ni
z
ati
o
n o
f
LIN
C
S reporting
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
A
p
ply clang-tidy-8 readabili
t
y-uppercase-litera
l
-suffi
x
commit
|
commitdiff
|
tree
2019-08-20
M
ark Abraham
Use potential-shif
t
as de
f
ault modifier
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Re
d
uce cosine acc
e
l
erati
o
n
quantity properly
commit
|
commitdiff
|
tree
2019-08-20
Mark Abra
h
am
F
ix issues
f
or clang-analyzer-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 Abrah
a
m
M
o
dernize t_psdata
commit
|
commitdiff
|
tree
2019-08-16
Mark
Ab
r
aham
Up
d
ate testing
matrices and
f
ix warnings
commit
|
commitdiff
|
tree
2019-08-16
M
ark
A
braham
Move keyvaluetr
e
ewr
i
ter c
o
de
commit
|
commitdiff
|
tree
2019-08-16
Mar
k
Abraham
Stop nbnxm/grid
.
h depen
d
ing on SIMD modu
l
e
commit
|
commitdiff
|
tree
2019-08-15
Mark Ab
r
aha
m
R
emove run-time check from c
a
lc_
s
hifts
commit
|
commitdiff
|
tree
2019-08-14
Mark
A
brah
a
m
Fix vv
integ
r
ators
commit
|
commitdiff
|
tree
2019-08-13
Mark Abrah
a
m
Rem
o
v
e wo
r
karound for bu
g
gy cmake
commit
|
commitdiff
|
tree
2019-08-13
Mark Abraham
Fix icc
19 codegen issue
commit
|
commitdiff
|
tree
2019-08-12
Ma
r
k Abra
h
am
Q
u
iet warning
commit
|
commitdiff
|
tree
2019-08-12
Mar
k
Ab
r
aham
Fix o
c
l_kernel
t
a
rget
commit
|
commitdiff
|
tree
2019-08-08
Mark Abra
h
am
Fix estimate of the s
i
ze of a j list
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
In
i
tialize g
m
x
_ekindata_t and t_vcm
p
roperly
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Stop testing ICC on Windows
commit
|
commitdiff
|
tree
2019-08-06
Mark Abraham
Fix for MSVC+CUDA
commit
|
commitdiff
|
tree
2019-08-05
M
ark Abraham
A
d
d quot
e
commit
|
commitdiff
|
tree
2019-08-05
Mark Abraham
Remove libgrom
a
cs
_
generated contributio
n
s fr
o
m FindCUDA
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraha
m
Manage compile
r
f
l
ags and some i
n
clude optio
n
s per
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Abrah
a
m
Impr
o
v
e
u
s
e of object li
b
ra
r
ies in l
i
b
gromacs
commit
|
commitdiff
|
tree
2019-08-01
M
a
rk
A
braham
Merge
"
M
e
rge release-2019 into ma
s
ter"
commit
|
commitdiff
|
tree
next