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Change image conversion to only be build once
2018-04-18
Mar
k
Abraham
Introduce
gmx_used_i
n
_debug
commit
|
commitdiff
|
tree
2018-04-17
Mark A
b
raham
S
h
ift per-step control
l
ogic t
o
do_md
commit
|
commitdiff
|
tree
2018-04-17
Mark Abraham
Break apart up
d
ate
_
constraints
commit
|
commitdiff
|
tree
2018-04-16
Mark Abraham
Updated mdrun
comparison in
f
rastructure
commit
|
commitdiff
|
tree
2018-04-13
Mark Abraham
Merge branch release-2
0
18
commit
|
commitdiff
|
tree
2018-04-13
Ma
r
k Ab
r
aham
Clean up constra
i
nts code
commit
|
commitdiff
|
tree
2018-04-12
Mark
Abr
a
ham
Remove use of where(),
if DEBUG
etc
.
commit
|
commitdiff
|
tree
2018-04-12
M
ark Abraham
Reorgan
i
ze
energy eva
l
ua
t
ion for EM
commit
|
commitdiff
|
tree
2018-04-05
Mark Ab
r
a
h
am
Simplified
h
a
ndling of simulation r
u
nners
commit
|
commitdiff
|
tree
2018-04-05
M
ar
k
Abraham
Cr
e
ate gromacs/md
r
un module a
n
d
move
c
ode
there
commit
|
commitdiff
|
tree
2018-04-04
Mar
k
Ab
r
aham
Quiet c
h
eckpoint
r
eading
commit
|
commitdiff
|
tree
2018-04-03
Mark
A
braham
Remove
l
ef
t
ov
e
r m
e
ntion of twin-ran
g
e s
c
h
e
me
commit
|
commitdiff
|
tree
2018-04-03
Mark Abraham
Merg
e
"Merge branch rel
e
ase-
2
018"
commit
|
commitdiff
|
tree
2018-03-28
Mar
k
A
braham
Free
more memory i
n
g
r
omp
p
an
d
mdrun
commit
|
commitdiff
|
tree
2018-03-28
Mark Abraham
M
erge branch
r
elease-2018
commit
|
commitdiff
|
tree
2018-03-27
Mark Abraham
C
larified m
d
p options relat
i
ng to
b
onds
commit
|
commitdiff
|
tree
2018-03-27
Ma
r
k Abrah
a
m
M
o
re gcc-8 fixes for POWER
commit
|
commitdiff
|
tree
2018-03-22
M
ark Abraham
Updated to prepare for 2018
.
2
release
commit
|
commitdiff
|
tree
2018-03-21
Ma
r
k
A
b
r
aham
Version
2
018
.
1
commit
|
commitdiff
|
tree
2018-03-21
Ma
r
k Abraham
Merge
"
M
erge br
a
nch
relea
s
e
-2016 i
n
to
release-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mark
Abr
a
ham
Update release notes
for 2
0
18
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraha
m
Merge
branch
r
elease-2016 into release-2018
commit
|
commitdiff
|
tree
2018-03-20
Mark Ab
r
aham
U
p
date use of
gpu_id i
n
Jen
k
in
s
commit
|
commitdiff
|
tree
2018-03-20
Ma
r
k
A
braham
Update use
o
f gpu_id
in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Update use of g
p
u_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mar
k
A
br
a
ham
Add helper f
u
nction to make a vector from an ArrayRef
commit
|
commitdiff
|
tree
2018-03-19
Mark Ab
r
ah
a
m
F
i
x
V
S
X
S
I
M
D with
g
cc 8
commit
|
commitdiff
|
tree
2018-03-14
Mark Abraham
M
a
ke
a persistent p
h
ysical node commu
n
i
c
ator
commit
|
commitdiff
|
tree
2018-03-13
M
a
rk Abraham
Add more const
to uses of
t
_
c
ommr
e
c an
d
t_i
n
put
r
ec
commit
|
commitdiff
|
tree
2018-03-13
Mark Abraha
m
Introdu
c
e
constrain_sha
k
e
commit
|
commitdiff
|
tree
2018-03-13
Mar
k
Abraham
Merge "Merge branch
release-2018
"
commit
|
commitdiff
|
tree
2018-03-12
Mark A
b
raham
Test
gcc-6 and
cu
d
a-9
.
0
commit
|
commitdiff
|
tree
2018-03-06
Mark Abra
h
am
Me
r
ge branch
r
ele
a
s
e
-2018
commit
|
commitdiff
|
tree
2018-03-06
Mark Abraham
Fixe
d
d
v
d
lambda
f
o
r SHAKE + F
E
commit
|
commitdiff
|
tree
2018-02-28
Mark A
b
raham
Moved and
r
emoved
cons
t
r
aint
c
ode
commit
|
commitdiff
|
tree
2018-02-28
Mark A
b
raham
Reor
g
anized constr
a
int code
commit
|
commitdiff
|
tree
2018-02-27
Mark Abraham
Fix GPU utils test
commit
|
commitdiff
|
tree
2018-02-26
Mark A
b
raham
Perm
i
t def
i
ne
.
mdp field to as
s
ign
v
alues
commit
|
commitdiff
|
tree
2018-02-26
Mark
A
braham
Or
g
anize for r
e
c
ording
2016-era release notes
a
nd a
d
d
.
.
.
commit
|
commitdiff
|
tree
2018-02-21
M
a
rk Abraham
Enhanced docs o
f
pimpl po
i
nter
h
e
lper
commit
|
commitdiff
|
tree
2018-02-19
Mark
Abraham
Remove cycle suppression
commit
|
commitdiff
|
tree
2018-02-19
Mark
A
brah
a
m
Disallowed
c
hang
e
of ensemble for checkpoint restart
commit
|
commitdiff
|
tree
2018-02-16
M
a
rk A
b
r
a
ham
Merge branch release
-
2016 into release-
2
018
commit
|
commitdiff
|
tree
2018-02-16
Mark A
b
raham
Bumped patch ver
s
i
on for next
r
elease
commit
|
commitdiff
|
tree
2018-02-16
M
a
rk Abraham
Merg
e
b
ranch release-2018 into master
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
V
e
rsio
n
2016
.
5
commit
|
commitdiff
|
tree
2018-02-15
Mark A
b
raham
Use struct for che
c
kp
o
int header
c
ont
e
nts
commit
|
commitdiff
|
tree
2018-02-14
Mark Abr
a
h
am
Remove re
a
d_checkp
o
in
t
_
s
tate
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Use std::vecto
r
for
c
heckpoint outputfiles
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Mer
g
e
b
ranch release-2016 into re
l
eas
e
-2018
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Fi
x
bug in checkpoint
error checking
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Prepare r
e
l
ease notes for 2018
.
1
commit
|
commitdiff
|
tree
2018-02-13
Mark Abraham
Use deat
h
t
est only whe
n
supported
commit
|
commitdiff
|
tree
2018-02-13
Mark Abraham
S
eparate multisim from commrec
commit
|
commitdiff
|
tree
2018-02-12
M
a
rk Abraham
R
e
move
co
m
mrec from
h
ardware d
e
tection
commit
|
commitdiff
|
tree
2018-02-12
Mark Abr
a
ha
m
Analys
e
thre
a
ds on node befor
e
settin
g
affi
n
ities
commit
|
commitdiff
|
tree
2018-02-12
Mark A
b
r
a
h
a
m
Fix
reading old
fo
r
ce field files
commit
|
commitdiff
|
tree
2018-02-09
Ma
r
k Abraham
Merg
e
branch release-
2
018
commit
|
commitdiff
|
tree
2018-02-08
Mark Abrah
a
m
Us
e
more porta
b
le p
y
thon
s
hebang
s
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merge
"
Merge
branc
h
release-2016 into release-2018
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mark
Ab
r
a
h
am
Merge branch rel
e
a
s
e-2016 into release-2018
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merge "
M
erge branc
h
'releas
e
-2018'
i
n
to ma
s
ter
"
commit
|
commitdiff
|
tree
2018-02-06
Mark
A
b
r
aham
Pr
e
v
ent
l
og file energy average printi
n
g dividi
n
g
by
.
.
.
commit
|
commitdiff
|
tree
2018-02-06
Mark Abraham
Use isfinite unambigu
o
usly
commit
|
commitdiff
|
tree
2018-01-30
M
a
rk Abraha
m
Replace m
a
c
ros for mult
i
-sim
commit
|
commitdiff
|
tree
2018-01-30
M
a
r
k Abr
a
ham
Update GoogleTe
s
t to 1
.
8
.
0
commit
|
commitdiff
|
tree
2018-01-27
Mark Abra
h
am
Remov
e
unu
s
e
d
de
c
laration
commit
|
commitdiff
|
tree
2018-01-25
Mark Abraham
Remove unused fields of t_commrec
commit
|
commitdiff
|
tree
2018-01-25
M
ark
A
br
a
ha
m
Reduced includes of common headers
i
n headers
commit
|
commitdiff
|
tree
2018-01-25
Mark Abraham
Rem
o
ve
d
mdr
u
n -multi
commit
|
commitdiff
|
tree
2018-01-24
M
ar
k
A
braham
C
ha
n
ge multi-s
i
m tests to use
-
multidir
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraha
m
Re
m
ove gmx_
i
nli
n
e
commit
|
commitdiff
|
tree
2018-01-24
M
a
rk
A
b
r
aham
T
e
ach include sorter to
i
gnor
e
c
m
ake-test files
commit
|
commitdiff
|
tree
2018-01-24
Ma
r
k Abraham
Move W
i
ndows icc
c
onfig to
p
ost-submi
t
testing
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Rep
l
ace gmx_
b
ool wit
h
bool in bitmask functions
commit
|
commitdiff
|
tree
2018-01-23
Mark
Abraham
Remove support for impl
i
cit solv
a
tion
commit
|
commitdiff
|
tree
2018-01-23
Mark A
b
raham
Remove topology s
u
pport for
implicit solvation
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraham
Prelimina
r
y
c
leanup before remov
i
ng ifde
f
cplusplus
commit
|
commitdiff
|
tree
2018-01-19
M
a
rk Abra
h
am
Merge "Merge branch
'
r
e
l
ease-2018' int
o
master"
commit
|
commitdiff
|
tree
2018-01-19
Mark
A
braham
Add d
e
v-guide docs for
automati
c
up
d
a
te of
r
egr
e
ssiontests
commit
|
commitdiff
|
tree
2018-01-19
M
a
r
k Abraham
Fixes fo
r
issues found by cl
a
ng
6
commit
|
commitdiff
|
tree
2018-01-18
Mark Ab
r
aham
Bump ver
s
ion
n
um
b
er
s
for 2019 devel
o
p
ment
commit
|
commitdiff
|
tree
2018-01-18
Mark
A
braham
R
emove sup
p
ort for BlueGene
commit
|
commitdiff
|
tree
2018-01-18
Mark Abraham
Por
t
thr
e
ad-MPI to co
m
pile as C++
commit
|
commitdiff
|
tree
2018-01-16
Mark Abraham
Merge "Merge r
e
lease-
2
018 into master"
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
Remo
v
e cont
r
ib directory
commit
|
commitdiff
|
tree
2018-01-11
Mar
k
Abraham
B
umped version for next
patch releas
e
commit
|
commitdiff
|
tree
2018-01-11
Mark
A
br
a
ham
Version 2018
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraha
m
Announce in
u
ser log
f
iles that features are deprecat
e
d
.
commit
|
commitdiff
|
tree
2018-01-10
Mark Ab
r
aham
Fix automated
GPU I
D
assignment
commit
|
commitdiff
|
tree
2018-01-10
M
a
rk Abraham
A
d
d release no
t
es to source re
p
o
commit
|
commitdiff
|
tree
2018-01-10
Mark Abr
a
ham
Handl
e
erroneous command
line args be
t
ter
commit
|
commitdiff
|
tree
2018-01-09
Mark Ab
r
ah
a
m
De
a
c
tiv
a
te autoselect o
f
PM
E
on GPU on separate rank
commit
|
commitdiff
|
tree
2018-01-09
Mark Ab
r
a
h
am
Clean up user g
u
id
e
for release
commit
|
commitdiff
|
tree
2018-01-09
Mark Abrah
a
m
Merge
b
ranc
h
release-2016 into
release-2018
commit
|
commitdiff
|
tree
2018-01-05
M
a
rk Abr
a
ham
Remove Fin
d
CUDA from sour
c
e tarba
l
l
commit
|
commitdiff
|
tree
2018-01-04
Mark
Abraham
Merg
e
bran
c
h relea
s
e-201
8
commit
|
commitdiff
|
tree
2018-01-04
Mark Ab
r
a
h
am
Add test config of GPU build on slave
w
i
t
hout GPU
commit
|
commitdiff
|
tree
2018-01-03
Mark Abraham
Add
cool
q
u
o
t
e
commit
|
commitdiff
|
tree
2018-01-03
M
ark Abraha
m
Fix d
u
p
l
i
cate w
a
r
ning
commit
|
commitdiff
|
tree
next