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Add quote
2019-08-05
Mark A
b
raham
Add q
u
ote
commit
|
commitdiff
|
tree
2019-08-05
Mar
k
Abr
a
h
am
Remove libg
r
oma
c
s_gene
r
ated contributions from Fi
n
dCUDA
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
Manage compiler fl
a
gs and so
m
e
i
n
clude options pe
r
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
M
a
rk Abraha
m
Improve use of obje
c
t
l
i
b
raries
i
n
l
i
b
g
r
o
macs
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
Merge "
M
erge rele
a
se-2019 in
t
o master"
commit
|
commitdiff
|
tree
2019-07-24
Mark Abraham
Remove tests o
f
mak
e
_un
i
que
commit
|
commitdiff
|
tree
2019-07-23
Mark Abraham
Update developer guide
commit
|
commitdiff
|
tree
2019-07-16
Ma
r
k Abraham
Add gpubufferops
t
est matrix
commit
|
commitdiff
|
tree
2019-07-11
Mark A
b
raham
Fi
x
pre-submit b
u
ild matrix an
d
desc
r
i
p
tio
n
commit
|
commitdiff
|
tree
2019-07-08
M
a
r
k Abraham
Fix
h
wloc
a
nd sphinx detection
commit
|
commitdiff
|
tree
2019-07-08
Mark
A
b
raham
T
est specific hwloc version
s
commit
|
commitdiff
|
tree
2019-07-05
Mark Abraham
Improve t
e
sts
o
f index block construction
commit
|
commitdiff
|
tree
2019-07-05
Mark Abra
h
a
m
M
o
d
ernize Fi
n
dHwloc
.
cmake
commit
|
commitdiff
|
tree
2019-07-04
Mar
k
A
b
r
aham
Further cl
a
ng-
t
idy-7 fix
commit
|
commitdiff
|
tree
2019-07-04
M
a
rk Abraha
m
Fix clan
g
-tidy-7 iss
u
e
s
commit
|
commitdiff
|
tree
2019-07-03
Mark Abraham
Reorder
o
p
t
ions
commit
|
commitdiff
|
tree
2019-07-02
M
ark Abr
a
ham
Clari
f
y wo
r
din
g
of release notes
commit
|
commitdiff
|
tree
2019-06-18
M
a
rk A
b
rah
a
m
M
o
ve code hand
l
ing mdrun
-
gpu_id
to ta
s
kassignment
.
.
.
commit
|
commitdiff
|
tree
2019-06-12
Ma
r
k
A
br
a
h
a
m
Fix py
g
ments de
t
ec
t
i
o
n
for sp
h
i
n
x
f
or d
o
c
s build
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraha
m
Use RAII approache
s
for har
d
ware
i
nformat
i
on detection
commit
|
commitdiff
|
tree
2019-06-11
Mark
Abraham
Clean up
m
ultisi
m
,
communication, and RE
M
D co
d
e
commit
|
commitdiff
|
tree
2019-06-11
Mark Abrah
a
m
Initialize all of g
m
x
_
d
om
d
ec_comm_t
commit
|
commitdiff
|
tree
2019-05-24
Mark Abrah
a
m
Reorder code before thre
a
d
-MPI spawns threads
commit
|
commitdiff
|
tree
2019-05-23
Mark Abraham
Teach
ArrayRefWith
P
ad
d
ing t
o
make a const flavour
commit
|
commitdiff
|
tree
2019-05-23
Mark Abraham
Revert "Fixed dvdlambda for
SHAKE +
FE"
commit
|
commitdiff
|
tree
2019-05-22
Mar
k
Abraham
Rewrite star
t
i
ng b
e
ha
v
io
r
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraham
Introduce tri-state enums for r
e
starts
commit
|
commitdiff
|
tree
2019-05-22
Mark A
b
raham
Move functionali
t
y to
m
dru
n
utility
commit
|
commitdiff
|
tree
2019-05-20
Ma
r
k Abraham
Fix e
q
u
a
t
i
o
n
typo
commit
|
commitdiff
|
tree
2019-05-14
Mark
A
b
r
a
h
am
Update infr
a
structure needed for restart rewrite
commit
|
commitdiff
|
tree
2019-05-08
Mark Abraham
P
r
ovide hook
for
f
orks
o
f GROMACS
to
describe themselves
commit
|
commitdiff
|
tree
2019-05-07
Mark Abr
a
ham
P
r
ovide better help
for u
s
i
n
g libc++
commit
|
commitdiff
|
tree
2019-05-07
Mark Abraha
m
A
dd an example of
u
sing an M
P
I
w
r
apper c
o
m
piler
commit
|
commitdiff
|
tree
2019-05-06
Mark
A
b
raham
Improve how mdrun -
n
o
a
p
pend nam
e
s
o
u
tpu
t
files
commit
|
commitdiff
|
tree
2019-05-03
Mark
A
braham
More tests
f
o
r
how mdrun -cpi
r
estarts hand
l
e files
commit
|
commitdiff
|
tree
2019-05-02
Ma
r
k Abraham
Enhance path search function
s
commit
|
commitdiff
|
tree
2019-04-30
Mark Abrah
a
m
Test the
o
u
t
p
ut of "gmx mdrun he
l
p"
commit
|
commitdiff
|
tree
2019-04-25
M
a
rk
A
braham
Update style guide
a
bout
c
la
s
s en
u
ms
commit
|
commitdiff
|
tree
2019-04-23
Mark Abraham
Clarify pushing o
f
interac
t
io
n
t
y
pes
commit
|
commitdiff
|
tree
2019-04-23
M
ark Ab
r
aham
Updated cla
n
g -Weverything ch
e
c
ks to clang-7
commit
|
commitdiff
|
tree
2019-04-18
Mark Abr
a
ham
C
r
eate
g
mx::compat::optional
commit
|
commitdiff
|
tree
2019-04-18
M
ark
A
bra
h
am
Move pull work struct out of inputrec
commit
|
commitdiff
|
tree
2019-04-18
Mark Abraham
Improve
s
wapcoor
d
s
session lifetim
e
manage
m
ent
commit
|
commitdiff
|
tree
2019-04-17
Mark
A
braham
Fi
x
post-s
u
bmit
commit
|
commitdiff
|
tree
2019-04-16
Ma
r
k Ab
r
aham
Removed mdrun
-gcom
commit
|
commitdiff
|
tree
2019-04-13
Ma
r
k
Abraham
Fi
x
self-con
s
istency te
s
ts of hwlo
c
data structures
commit
|
commitdiff
|
tree
2019-04-12
Mark Ab
r
a
ha
m
Improve warning message
s
about
d
uplicate definit
i
ons
commit
|
commitdiff
|
tree
2019-04-10
Mar
k
Abraham
Start making IM
D
and
swap model IMDModule
commit
|
commitdiff
|
tree
2019-04-10
M
ar
k
Abraham
Reuse rvecs_dif
f
er in InteractiveMD
m
od
u
l
e
commit
|
commitdiff
|
tree
2019-04-10
Mark Abr
a
h
am
Make ImdSession into a P
i
mpl-ed cl
a
ss w
i
th factory
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Ref
o
rm IMD module
commit
|
commitdiff
|
tree
2019-04-09
M
ark Abraham
Fix typo in AVX
5
12
dete
c
tion code
commit
|
commitdiff
|
tree
2019-04-03
Mark Abraham
I
nit
i
a
l
deactivation of
g
r
oup scheme
.
commit
|
commitdiff
|
tree
2019-04-01
Mark Abraham
Move
MDModules initialization earlier
commit
|
commitdiff
|
tree
2019-04-01
Mark Abr
a
ham
Move enerda
t
a owne
r
ship to
m
dr
u
nner
commit
|
commitdiff
|
tree
2019-03-28
Mark
Abraham
Move DomdecOptions into its own
h
eader
commit
|
commitdiff
|
tree
2019-03-25
Mark Abr
a
h
am
Su
p
port
A
rrayRe
f
of Enumer
a
tio
n
A
r
ray
commit
|
commitdiff
|
tree
2019-03-25
Mark Abr
a
h
a
m
Convert gm
x
dump
to m
o
dule
commit
|
commitdiff
|
tree
2019-03-20
Mark Abraham
Clean
u
p
mdru
n
h
e
lp description
commit
|
commitdiff
|
tree
2019-03-20
Mark Abraham
Improve mimi
c
modu
l
e
commit
|
commitdiff
|
tree
2019-03-19
M
a
rk Ab
r
aha
m
Add support
for serial
i
zing 32-bit in
t
e
g
ers
commit
|
commitdiff
|
tree
2019-03-19
M
ark Abra
h
am
Fix
c
la
n
g warning
commit
|
commitdiff
|
tree
2019-03-19
Mark Ab
r
a
h
am
Up
d
ate ElectricFi
e
ld module
commit
|
commitdiff
|
tree
2019-03-19
Mark A
b
raham
P
r
ev
e
nted F
F
TW build
erro
r
s with clang and AVX-512
commit
|
commitdiff
|
tree
2019-03-13
Mark
Abraham
Provide reminder o
f
which nvcc is
i
n
u
se
commit
|
commitdiff
|
tree
2019-03-12
M
ark Ab
r
a
ha
m
Fix memor
y
lea
k
commit
|
commitdiff
|
tree
2019-03-07
M
ark Abra
h
a
m
Eliminate mdlib
/
mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraham
Remo
v
e
i
n
ef
f
ective code f
o
r writ
i
ng more TER
f
ields
.
.
.
commit
|
commitdiff
|
tree
2019-03-07
M
ark Abraham
New
t
e
sts for pdb2gmx
a
nd ed
i
tconf
commit
|
commitdiff
|
tree
2019-03-06
Mark
Abra
h
am
Clean
u
p u
s
e of loop indi
c
es
commit
|
commitdiff
|
tree
2019-03-06
Mark Abrah
a
m
Rev
e
rt "
E
l
imin
a
te mdlib/mdrun
.
h"
commit
|
commitdiff
|
tree
2019-03-06
Ma
r
k Abraha
m
Eli
m
inate
mdlib
/
mdr
u
n
.
h
commit
|
commitdiff
|
tree
2019-03-06
Mar
k
Abraham
Minor moder
n
ization in gmx_
d
um
p
commit
|
commitdiff
|
tree
2019-03-05
Mar
k
Abraham
Make
p
d
b2
g
mx
tests
ru
n
in Jenkins
commit
|
commitdiff
|
tree
2019-03-02
Mark
A
braham
Mer
g
e branch release-2019
commit
|
commitdiff
|
tree
2019-03-02
Mark A
b
raham
Rem
o
v
e def
u
nct mdrun
o
ptions
commit
|
commitdiff
|
tree
2019-02-27
Mark Abraham
Keep
n
iche CMake va
r
iab
l
e
s
as
a
dvanced
commit
|
commitdiff
|
tree
2019-02-27
Mark Abraham
Remove mino
r
broken functionality in gmx bar
commit
|
commitdiff
|
tree
2019-02-26
Mark Abraham
Add new line
t
o trjconv
n
o
t
ice to users
commit
|
commitdiff
|
tree
2019-02-25
Ma
r
k Abraham
Mov
e
code out of sim_uti
l
.
c
p
p
commit
|
commitdiff
|
tree
2019-02-25
Mark
A
braham
De-duplicate
gmx_tmpnam a
n
d gmx_fopen
_
temporary
commit
|
commitdiff
|
tree
2019-02-15
Mark Abraham
Improved
d
iagnostics when P
M
E cannot run on GPUs
commit
|
commitdiff
|
tree
2019-02-14
Mark Abraham
Fix use of selections r
e
f
e
r
ring to index
g
roups
commit
|
commitdiff
|
tree
2019-02-14
Mark Ab
r
aha
m
Revert c
h
anges to impl
e
m
entat
i
on
o
f
insert-molecules
.
.
.
commit
|
commitdiff
|
tree
2019-02-13
Mark
A
b
raham
Improved electric-fiel
d
do
c
s
commit
|
commitdiff
|
tree
2019-02-13
Mark Abraham
Make EnergyOut
p
u
t
wrapper cla
s
s
commit
|
commitdiff
|
tree
2019-02-13
Mark Abraham
R
educe
coupl
i
n
g
to
pa
d
dedvector
.
h
commit
|
commitdiff
|
tree
2019-02-12
Mark Abr
a
h
a
m
Quiet cl
a
ng
wa
r
n
i
ng
commit
|
commitdiff
|
tree
2019-02-12
M
ark Abraha
m
Remove gmx::Regex
commit
|
commitdiff
|
tree
2019-02-08
Mark Abraha
m
F
ix In
t
el
c
om
p
i
l
er war
n
ing
commit
|
commitdiff
|
tree
2019-02-08
Mar
k
Abraham
Remo
v
e c
o
py_
e
n
ergy from energy-writing
s
teps
commit
|
commitdiff
|
tree
2019-02-08
Mark Abrah
a
m
Reform energy output
tests
commit
|
commitdiff
|
tree
2019-02-04
Mark Abraham
R
emove SIMD sup
p
ort from group scheme
commit
|
commitdiff
|
tree
2019-01-30
M
ark Abraham
Merge remote branch
r
elease-2018 into release-2019
commit
|
commitdiff
|
tree
2019-01-30
Mark Abraha
m
Fix rele
a
se not
e
s issue link
s
commit
|
commitdiff
|
tree
2019-01-30
M
a
rk Abr
a
ham
F
i
x relea
s
e no
t
es issue links
commit
|
commitdiff
|
tree
2019-01-28
Mar
k
Abr
a
ham
Stop trying to chec
k
nvcc on Windows
commit
|
commitdiff
|
tree
2019-01-28
Mark
A
braham
Bump CUDA requir
e
ment to 9
.
0
commit
|
commitdiff
|
tree
2019-01-25
Mark Abraham
Req
u
ire clan
g
3
.
6
commit
|
commitdiff
|
tree
2019-01-25
Mark Abraham
Fix post-submi
t
build
commit
|
commitdiff
|
tree
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