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Permit build with CUDA 11.0
2020-08-26
Mark Abraham
P
erm
i
t build with CUDA
11
.
0
commit
|
commitdiff
|
tree
2020-08-08
Mark Abraham
F
i
x
typ
o
in docs
commit
|
commitdiff
|
tree
2020-07-31
M
a
rk Abra
h
am
R
e
l
ease configs we
r
e using a wr
o
n
g
b
u
i
l
d
ty
p
e
commit
|
commitdiff
|
tree
2020-04-30
Mark Abraham
Fix compiler
f
l
ag repo
r
tin
g
commit
|
commitdiff
|
tree
2020-04-29
Mark Abr
a
ham
Baseline commi
t
commit
|
commitdiff
|
tree
2020-04-25
M
ark Abraham
M
o
v
e
configuration of
g
l
obal
h
eaders
commit
|
commitdiff
|
tree
2020-04-23
M
a
rk Abraham
Fix warnings for no-mpi build
commit
|
commitdiff
|
tree
2020-04-01
M
a
r
k Abraham
Fi
x
m
i
nor
b
ug
w
ith tools time-unit
c
onversion
s
commit
|
commitdiff
|
tree
2020-03-30
Mark Abraha
m
Set buffers appr
o
p
riately
so
.
x
pm fi
l
es can be
read
.
commit
|
commitdiff
|
tree
2019-12-31
M
ark Abr
a
ham
Avoid 3
8
6 O3 c
o
degen b
u
g even mo
r
e
commit
|
commitdiff
|
tree
2019-12-30
M
ark Abr
a
ham
Tests tha
t
verif
y
serializer b
e
haviour
s
commit
|
commitdiff
|
tree
2019-12-30
Ma
r
k Abraham
Remov
e
use of tuple in
LINCS code for GPU imp
l
emen
t
ation
commit
|
commitdiff
|
tree
2019-12-28
M
a
r
k Abraham
Merge "Merge origin/rel
e
ase-2019 into r
e
le
a
se
-
2020
.
.
.
commit
|
commitdiff
|
tree
2019-12-17
Mark Abraham
Fix that t
e
sts
intende
d
for m
u
ltiple ranks run that way
commit
|
commitdiff
|
tree
2019-12-14
Mark
Abraham
Sim
p
lify gmxapi RPATH
h
an
d
ling
commit
|
commitdiff
|
tree
2019-12-11
M
a
rk
A
braham
Document DOMA
I
NDEC
O
MP(
c
r
)
c
o
rrec
t
ly
commit
|
commitdiff
|
tree
2019-12-10
Mark Ab
r
a
h
am
Si
m
plify gm
x
api RPATH handling
commit
|
commitdiff
|
tree
2019-12-06
Mark Abraham
Avoid
3
8
6
O3 codegen bug
commit
|
commitdiff
|
tree
2019-12-06
Mark Abraham
Pr
o
vide
more f
e
edback wh
e
n
li
s
ted for
c
e
s
tests fa
i
l
commit
|
commitdiff
|
tree
2019-12-04
Mark Abrah
a
m
A
dded OpenCL
b
uild to release matrix
commit
|
commitdiff
|
tree
2019-12-04
Mark
A
braham
R
e
moved u
n
ne
c
essary li
n
k_directori
e
s command for gtest
commit
|
commitdiff
|
tree
2019-12-01
Mark Abraha
m
Further improve taskassignment except
i
on
handling
commit
|
commitdiff
|
tree
2019-11-29
Mark Abra
h
am
Me
r
ge
b
ranch release-2019
i
nto release-2020
commit
|
commitdiff
|
tree
2019-11-27
M
ark Abra
h
am
Disable GPU PME-PP c
o
mmunicat
i
o
n w
i
th mdrun -p
m
efft cpu
commit
|
commitdiff
|
tree
2019-11-26
Mark A
b
raham
Improve h
a
ndling of task-assig
n
ment except
i
on
s
commit
|
commitdiff
|
tree
2019-11-26
Mark Abraham
Relax t
o
leran
c
e for bd
tests
commit
|
commitdiff
|
tree
2019-11-21
Mark Ab
r
ah
a
m
New
c
ool quo
t
e
commit
|
commitdiff
|
tree
2019-11-20
Mark Abraham
Q
u
i
e
t
uninitialized var
i
able warning
w
ith
clang 9
commit
|
commitdiff
|
tree
2019-11-19
Mark Abraham
Up
d
ated
release notes
f
or CODATA update
commit
|
commitdiff
|
tree
2019-11-16
M
a
r
k Abr
a
h
a
m
Relaxed listed forces te
s
t tolerance
s
commit
|
commitdiff
|
tree
2019-11-16
Mark Abraha
m
Stop te
s
ting tha
t
hwloc cache-size
detection
works
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
M
a
r
k A
b
raham
T
ests
for valid pe
r
iodic action
s
commit
|
commitdiff
|
tree
2019-10-13
M
ark A
b
r
a
ham
Ensure environ
m
e
nt variable use do
e
s
not
give warnings
commit
|
commitdiff
|
tree
2019-10-07
Mark
Abraham
Extend
GPU
traits class
commit
|
commitdiff
|
tree
2019-10-04
Mark Ab
r
a
ham
F
i
x t
h
at tests intend
e
d f
o
r multip
l
e ranks run that w
a
y
commit
|
commitdiff
|
tree
2019-10-02
Mark Abraham
Im
p
rove PME testing
commit
|
commitdiff
|
tree
2019-10-01
M
a
rk Abr
a
ham
Move GPU task assignment
commit
|
commitdiff
|
tree
2019-10-01
Mark Abraham
Fix icc warnin
g
s
commit
|
commitdiff
|
tree
2019-10-01
Mark Abraham
Removed dependency on
commrec of mdrun setup
commit
|
commitdiff
|
tree
2019-09-30
Mark Abrah
a
m
Make
a
build
e
r fo
r
DD
commit
|
commitdiff
|
tree
2019-09-27
M
a
rk Abraham
I
m
prove MiMiC test implementation
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
S
t
op check
i
n
g
C
UDA
v
ersion rep
o
rt
e
d
b
y nv
c
c
commit
|
commitdiff
|
tree
2019-09-27
Mark
A
braham
Fix gro file output with index groups
commit
|
commitdiff
|
tree
2019-09-27
M
ark Abr
a
ham
Ad
d
tests for
editconf f
i
l
e con
v
ersion
with
i
ndexing
commit
|
commitdiff
|
tree
2019-09-27
Mark Abr
a
ham
Fix
g
ro file ou
t
put
wit
h
index group
s
commit
|
commitdiff
|
tree
2019-09-27
M
a
rk Abra
h
a
m
Remove leftover s
u
pport for pre-9
.
0 CUDA
commit
|
commitdiff
|
tree
2019-09-25
Ma
r
k Abraham
Fix log file
f
lag output
commit
|
commitdiff
|
tree
2019-09-24
Mark
A
b
r
aham
Fix
no-
M
PI CUD
A
build
commit
|
commitdiff
|
tree
2019-09-24
Mark
Abraham
M
erge "Merg
e
branch re
l
eas
e
-2019 into master"
commit
|
commitdiff
|
tree
2019-09-24
M
ark Abra
h
am
F
i
x c
l
ang unuse
d
-function
w
arnings
commit
|
commitdiff
|
tree
2019-09-23
Mark Abraham
Fixes to broken CUDA compil
e
r fla
g
s
commit
|
commitdiff
|
tree
2019-09-23
M
ar
k
Abraham
Fix 1D
-
1pulse support
commit
|
commitdiff
|
tree
2019-09-20
Mark
A
brah
a
m
Refactor to cre
a
te
a
GpuTaskAssign
m
e
n
ts ob
j
ect
commit
|
commitdiff
|
tree
2019-09-19
Mark Abraham
Use GPU halo
exchange only when compatib
l
e DD
i
s
available
commit
|
commitdiff
|
tree
2019-09-19
Ma
r
k Abraham
Further improve
getDDGrid
S
etup
commit
|
commitdiff
|
tree
2019-09-16
Mark A
b
r
a
ham
A
void short-rang
e
GPU ope
r
ations with
n
o wor
k
commit
|
commitdiff
|
tree
2019-09-12
Mark Abraham
Disa
b
le rep
o
rt-methods end-to-e
n
d test
commit
|
commitdiff
|
tree
2019-09-11
Mark Abraham
Make gmx_
m
ul
t
i
s
im_t a
C
++ object
commit
|
commitdiff
|
tree
2019-09-11
Mark Abraham
Fix mult
i
-sim restart
h
andlin
g
in corner ca
s
es
commit
|
commitdiff
|
tree
2019-09-10
M
a
r
k
Abraham
Avoid war
n
in
g
in no-mpi bui
l
d
commit
|
commitdiff
|
tree
2019-09-10
Mark Abra
h
a
m
Use more RAII semantics
with
t_commrec
commit
|
commitdiff
|
tree
2019-09-06
M
a
rk
Abraham
Clean
up co
m
mr
e
c uniforml
y
commit
|
commitdiff
|
tree
2019-09-05
M
a
r
k Abraham
Update mdrun
t
es
t
comp
a
ris
o
n in
f
rastructure
commit
|
commitdiff
|
tree
2019-09-03
Mark Abr
a
h
am
S
i
mpli
f
y energy
-
file compar
i
s
o
n
s
in tests
commit
|
commitdiff
|
tree
2019-09-02
Mark Abraham
Move
initi
a
lization of clFFT
commit
|
commitdiff
|
tree
2019-08-30
M
ark Abraham
Fi
x
build matrices
commit
|
commitdiff
|
tree
2019-08-29
Mark Abraham
More quot
e
s
commit
|
commitdiff
|
tree
2019-08-28
Mark
A
braha
m
F
ix integration issues
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraham
Improved usab
i
lity of grompp
by rejecting more
i
nvalid
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
Mark A
b
ra
h
am
Ad
d
integra
t
ion
t
e
sts f
o
r e
x
a
c
t restar
t
s
commit
|
commitdiff
|
tree
2019-08-26
Mark Abra
h
am
Make
F
EP rerun tests co
v
er t
h
e intended lambda
s
pace
commit
|
commitdiff
|
tree
2019-08-26
Mark Ab
r
a
h
a
m
Convert
e
d a
C
UD
A
conf
i
g
to use clang
h
ost-only c
o
mpilation
commit
|
commitdiff
|
tree
2019-08-26
Mark Abraham
Fix pairlist bug
commit
|
commitdiff
|
tree
2019-08-23
Mar
k
A
b
r
a
ham
Updat
e
cl
a
ng-ti
d
y to
clang vers
i
o
n
8
commit
|
commitdiff
|
tree
2019-08-22
M
ark Abraha
m
Merge bra
n
ch release-2
0
19
commit
|
commitdiff
|
tree
2019-08-22
M
ar
k
Abraham
Improve clang-analyzer
build time
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Fix r
e
l
e
a
s
e
matrix
commit
|
commitdiff
|
tree
2019-08-21
Mark Abr
a
ham
Improve organizati
o
n of LINCS reporting
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Apply clan
g
-tidy-8 re
a
dability-upp
e
rcase-lit
e
ral-suf
f
i
x
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Use p
o
tential-shift
as defau
l
t modif
i
e
r
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Reduce cosine acce
l
eration quan
t
ity pro
p
erly
commit
|
commitdiff
|
tree
2019-08-20
Mark Abra
h
am
Fix i
s
sues
for
c
lan
g
-analyzer
-
8
commit
|
commitdiff
|
tree
2019-08-19
Ma
r
k
A
b
r
aham
Mode
r
nize t
_
ma
t
r
i
x,
t
_mapping
,
t_rgb
commit
|
commitdiff
|
tree
2019-08-19
Mark Abraham
Modernize t_psdata
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Upd
a
te tes
t
in
g
m
atri
c
es
a
nd f
i
x warnings
commit
|
commitdiff
|
tree
2019-08-16
Ma
r
k
Abra
h
a
m
Mo
v
e
ke
y
va
l
uetr
e
ewriter c
o
de
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Stop nbnxm/gri
d
.
h
dep
e
nding
o
n SIM
D
modul
e
commit
|
commitdiff
|
tree
2019-08-15
M
a
rk
Abraham
Remove run-
t
im
e
chec
k
fr
o
m calc_
s
hifts
commit
|
commitdiff
|
tree
2019-08-14
Mark Abraham
F
i
x
vv integrator
s
commit
|
commitdiff
|
tree
2019-08-13
Mar
k
A
b
rah
a
m
Remove
w
o
rkaround
for bu
g
gy
c
make
commit
|
commitdiff
|
tree
2019-08-13
Ma
r
k Abr
a
ham
Fix icc 19 c
o
degen issue
commit
|
commitdiff
|
tree
2019-08-12
Mark Abraha
m
Q
uiet w
a
rning
commit
|
commitdiff
|
tree
2019-08-12
Mark Abra
h
am
Fi
x
oc
l
_kernel
targ
e
t
commit
|
commitdiff
|
tree
2019-08-08
Mark
Abra
h
am
Fix estimate
o
f the size of
a j l
i
st
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Initializ
e
gmx_ekind
a
ta
_
t an
d
t_vc
m
properly
commit
|
commitdiff
|
tree
2019-08-08
Mar
k
A
braham
Stop t
e
sting
I
CC o
n
Windows
commit
|
commitdiff
|
tree
2019-08-06
Mark Abr
a
ham
Fix for
M
SV
C
+CUDA
commit
|
commitdiff
|
tree
2019-08-05
Mark Abraham
Add
quote
commit
|
commitdiff
|
tree
2019-08-05
Mark Ab
r
aham
Remo
v
e
libgromacs_generated
contributions from FindCUDA
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
Ma
n
age co
m
piler flags and some inc
l
ude o
p
tions per
.
.
.
commit
|
commitdiff
|
tree
next