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Remove source file with no content
2018-06-13
Mark Abraham
Fixed documentation typo
commit
|
commitdiff
|
tree
2018-06-13
Mark
A
br
a
ham
Bu
m
p
lmfi
t
support to version
7
commit
|
commitdiff
|
tree
2018-06-12
Mark Abraham
More
fixes to suit gcc 8 for doub
l
e b
u
il
d
commit
|
commitdiff
|
tree
2018-06-12
Mark A
b
r
aham
Prepare for GROMACS 2019 re
l
ease no
t
es
commit
|
commitdiff
|
tree
2018-06-06
Mark Abraham
M
o
ve IMD initializat
i
on and fus
e
DD setup
commit
|
commitdiff
|
tree
2018-06-05
Mark
Abrah
a
m
Fixe
d
e
nem
a
t when
.
edr h
a
d no matching
e
n
e
rgy
g
roups
commit
|
commitdiff
|
tree
2018-06-05
Mark Ab
r
aham
Improved docs
f
o
r gmx m
i
nd
i
st -pi
commit
|
commitdiff
|
tree
2018-06-05
Mark Abraha
m
Make
proper BoxDefor
m
ation
clas
s
commit
|
commitdiff
|
tree
2018-06-05
Mark
A
brah
a
m
Se
p
arate flexible constrai
n
t counting
commit
|
commitdiff
|
tree
2018-06-05
Mark A
b
raham
Make Constraints a proper class
commit
|
commitdiff
|
tree
2018-06-04
Mark Abraham
Update Aw
h
initializa
t
ion a
n
d life
t
i
m
e
management
commit
|
commitdiff
|
tree
2018-06-04
Mark Abra
h
am
Remove redunda
n
t shell-
c
od
e
f
atal errors
commit
|
commitdiff
|
tree
2018-05-25
M
ark
A
b
raham
Clean up
f
orce
.
h and
i
ts
u
se
commit
|
commitdiff
|
tree
2018-05-24
Mark Abrah
a
m
Remove bDomDec from t_f
o
rcer
e
c
commit
|
commitdiff
|
tree
2018-05-24
Mark
Abraham
Move responsibility f
o
r bonded th
r
eading decomposition
commit
|
commitdiff
|
tree
2018-05-24
Mark Abraham
Relocate GPU in
i
tialization f
o
r PME
commit
|
commitdiff
|
tree
2018-05-24
M
a
rk
A
b
r
aham
R
eform Ewald-module cmake hand
l
ing
commit
|
commitdiff
|
tree
2018-05-23
Ma
r
k Abraham
C
lean up
PME t
e
sting
commit
|
commitdiff
|
tree
2018-05-04
Mark
Abraham
M
e
r
g
e "Merge bran
c
h rel
e
ase-2018"
commit
|
commitdiff
|
tree
2018-05-04
Ma
r
k Abraham
More const correc
t
ness
commit
|
commitdiff
|
tree
2018-05-03
Mark Abraham
Me
r
ge branch re
l
ease-
2
018
commit
|
commitdiff
|
tree
2018-04-26
Mark Abraham
R
evert "T
w
eak PME run mode
c
h
e
cks
"
commit
|
commitdiff
|
tree
2018-04-25
Mark Abra
h
am
Refacto
r
SD update
commit
|
commitdiff
|
tree
2018-04-18
Mark A
b
ra
h
am
Intr
o
duce
g
m
x
_
used_in_debug
commit
|
commitdiff
|
tree
2018-04-17
M
a
rk
A
braham
S
hift per
-
step control
l
ogic
to do_md
commit
|
commitdiff
|
tree
2018-04-17
Ma
r
k
A
b
r
aham
Break apar
t
update_constraint
s
commit
|
commitdiff
|
tree
2018-04-16
Mark
A
b
raham
Updated mdrun comp
a
rison in
f
rastructure
commit
|
commitdiff
|
tree
2018-04-13
Mar
k
Abraham
Merge br
a
nch release-2018
commit
|
commitdiff
|
tree
2018-04-13
M
a
r
k
Abraham
Clean up
c
onstraints c
o
de
commit
|
commitdiff
|
tree
2018-04-12
M
a
r
k
A
braham
Remove use of wh
e
re(),
if DEBUG etc
.
commit
|
commitdiff
|
tree
2018-04-12
Mark
A
br
a
ha
m
Reo
r
ganize energ
y
evaluation for EM
commit
|
commitdiff
|
tree
2018-04-05
Mark
A
b
raham
Simpli
f
i
ed h
a
ndling of simulation r
u
nners
commit
|
commitdiff
|
tree
2018-04-05
Mark Abr
a
ham
Create gromacs
/
mdrun m
o
dule and move cod
e
ther
e
commit
|
commitdiff
|
tree
2018-04-04
Mar
k
Abraham
Quiet
checkpoint read
i
ng
commit
|
commitdiff
|
tree
2018-04-03
Mark Abrah
a
m
Remove lef
t
over mention of twin-range
s
cheme
commit
|
commitdiff
|
tree
2018-04-03
Mark Ab
r
a
ham
M
e
r
g
e
"Me
r
ge
branch release-2018"
commit
|
commitdiff
|
tree
2018-03-28
M
ark
A
braha
m
Free mo
r
e memo
r
y
in grompp and mdrun
commit
|
commitdiff
|
tree
2018-03-28
Mark
Ab
r
aham
Merge
branch releas
e
-2018
commit
|
commitdiff
|
tree
2018-03-27
Mark Abraham
Clarified mdp options relati
n
g to
bond
s
commit
|
commitdiff
|
tree
2018-03-27
Mark
Abraham
More gc
c
-8
f
i
xes for P
O
WER
commit
|
commitdiff
|
tree
2018-03-22
M
a
rk Ab
r
a
ham
Updated to
p
repare for 20
1
8
.
2 release
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Versio
n
2018
.
1
commit
|
commitdiff
|
tree
2018-03-21
Mark
Abrah
a
m
M
erge "Merge br
a
n
ch relea
s
e-2016 into re
l
ease-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mark
A
braham
Update
r
e
l
ease
n
otes for 2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Merge bra
n
ch release-2016 into
r
elease-2018
commit
|
commitdiff
|
tree
2018-03-20
Ma
r
k Abraham
Updat
e
use of gpu_id in Jenk
i
ns
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Update
use
o
f gp
u
_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark
A
b
raham
Up
d
ate us
e
of gpu_id in Je
n
ki
n
s
commit
|
commitdiff
|
tree
2018-03-20
Ma
r
k Abraham
Add
h
elper funct
i
o
n to make a ve
c
tor
f
rom
a
n Arra
y
Ref
commit
|
commitdiff
|
tree
2018-03-19
Mar
k
Abraham
Fix
V
SX SIMD with
gcc
8
commit
|
commitdiff
|
tree
2018-03-14
Mar
k
Abraham
Make a p
e
rsistent physic
a
l node c
o
mm
u
nicator
commit
|
commitdiff
|
tree
2018-03-13
Mar
k
Abraha
m
Add
more
co
n
st to
u
ses of
t
_comm
r
ec and t_inputrec
commit
|
commitdiff
|
tree
2018-03-13
Mark Abraham
I
n
tr
o
du
c
e
c
onstrain_shake
commit
|
commitdiff
|
tree
2018-03-13
Mark
Abraham
M
e
r
ge
"
Merge branch r
e
lease-
2
018"
commit
|
commitdiff
|
tree
2018-03-12
Ma
r
k Abraham
Test
gcc-6 and cuda-9
.
0
commit
|
commitdiff
|
tree
2018-03-06
Mark A
b
ra
h
am
Merge
branch release-
2
018
commit
|
commitdiff
|
tree
2018-03-06
Mark Abraham
Fixed dvdl
a
mbda for SHAKE + FE
commit
|
commitdiff
|
tree
2018-02-28
Mark Abr
a
ham
Moved and
r
emoved constraint code
commit
|
commitdiff
|
tree
2018-02-28
Mark
A
braham
Re
o
rganized constrai
n
t code
commit
|
commitdiff
|
tree
2018-02-27
Mark Abr
a
ha
m
Fix G
P
U
u
tils test
commit
|
commitdiff
|
tree
2018-02-26
Ma
r
k Abraham
Permit d
e
fine
.
mdp
f
ield
to assign values
commit
|
commitdiff
|
tree
2018-02-26
M
ark Abraham
Organize f
o
r
recording 20
1
6-er
a
release notes and
a
dd
.
.
.
commit
|
commitdiff
|
tree
2018-02-21
Mark Abraham
Enha
n
ced d
o
cs of
pimpl pointer helper
commit
|
commitdiff
|
tree
2018-02-19
M
a
rk Abraham
Rem
o
ve cycle su
p
pression
commit
|
commitdiff
|
tree
2018-02-19
Mark A
b
r
ah
a
m
Dis
a
llow
e
d cha
n
ge of
ens
e
m
b
le for checkpoint r
e
start
commit
|
commitdiff
|
tree
2018-02-16
M
a
r
k Abr
a
ham
M
e
r
g
e
bra
n
ch
r
elease-2016 into release-
2
018
commit
|
commitdiff
|
tree
2018-02-16
Mark Abra
h
am
Bumpe
d
patch version f
o
r next
rel
e
ase
commit
|
commitdiff
|
tree
2018-02-16
Mark A
b
r
a
ha
m
Merge branch
r
e
lease-2018 int
o
master
commit
|
commitdiff
|
tree
2018-02-16
M
a
rk Abraham
Version 201
6
.
5
commit
|
commitdiff
|
tree
2018-02-15
Mark Abr
a
ham
Use
s
tru
c
t
f
o
r chec
k
po
i
nt
h
eade
r
contents
commit
|
commitdiff
|
tree
2018-02-14
Mark
A
braham
Remove read_checkpoint_state
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Use s
t
d::vector fo
r
checkp
o
int
o
utputfiles
commit
|
commitdiff
|
tree
2018-02-14
Mark Ab
r
ah
a
m
Mer
g
e
bra
n
ch release-2016 into r
e
lease-2018
commit
|
commitdiff
|
tree
2018-02-14
Mark
A
b
raham
Fix bug in checkpoint err
o
r checking
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Prepare
r
elease n
o
te
s
f
o
r 201
8
.
1
commit
|
commitdiff
|
tree
2018-02-13
Mark
Abraham
Use death test only w
h
en suppo
r
ted
commit
|
commitdiff
|
tree
2018-02-13
Mark Abraham
Sepa
r
ate mult
i
s
i
m f
r
om
c
ommrec
commit
|
commitdiff
|
tree
2018-02-12
Mark Abraham
R
emove
c
ommrec from
h
ardw
a
re d
e
tection
commit
|
commitdiff
|
tree
2018-02-12
Mark A
b
raham
Analyse threads on
node bef
o
re setting affinities
commit
|
commitdiff
|
tree
2018-02-12
Mark
A
braham
Fix
reading old forc
e
f
ield files
commit
|
commitdiff
|
tree
2018-02-09
Mar
k
Abra
h
am
Me
r
ge bran
c
h
r
elease-201
8
commit
|
commitdiff
|
tree
2018-02-08
M
ark Abraham
Us
e
mo
r
e portable pyt
h
on shebangs
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merge "Merge branch r
e
lease-2016 i
n
to release-2018
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
M
a
rk Abraham
M
e
rge b
r
anch release-2016 into release-
2
018
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merge "Merge branch 'release-2018' into master
"
commit
|
commitdiff
|
tree
2018-02-06
Mark Abraham
Prevent
log file energy ave
r
age p
r
i
nting
divi
d
ing by
.
.
.
commit
|
commitdiff
|
tree
2018-02-06
M
ar
k
A
b
raham
Use isfinite
unambiguously
commit
|
commitdiff
|
tree
2018-01-30
Mark Ab
r
aha
m
Replac
e
macros for
m
u
l
ti-sim
commit
|
commitdiff
|
tree
2018-01-30
Mark
A
b
raham
Update GoogleTest t
o
1
.
8
.
0
commit
|
commitdiff
|
tree
2018-01-27
Mark Abr
a
ham
Remove unuse
d
declaration
commit
|
commitdiff
|
tree
2018-01-25
M
a
r
k
Abraham
Remove unu
s
ed
f
ie
l
ds o
f
t_commr
e
c
commit
|
commitdiff
|
tree
2018-01-25
Mark Abraham
Reduced includes o
f
common headers in header
s
commit
|
commitdiff
|
tree
2018-01-25
Ma
r
k Abr
a
ham
Remove
d
mdru
n
-multi
commit
|
commitdiff
|
tree
2018-01-24
Mark
A
braham
Change multi-s
i
m tes
t
s to use -m
u
l
t
idir
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Remove gmx_inline
commit
|
commitdiff
|
tree
2018-01-24
Mar
k
Abr
a
ham
Teach i
n
clude
s
orter to ignore cmake-test files
commit
|
commitdiff
|
tree
2018-01-24
Mar
k
Abra
h
am
Move Wind
o
ws icc config to post-
s
ubmit testing
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Re
p
lace gmx_b
o
ol with bool in
bitmask
fun
c
ti
o
ns
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraham
R
e
move support fo
r
implicit solvation
commit
|
commitdiff
|
tree
2018-01-23
M
ark A
b
raham
Remove topolog
y
supp
o
rt for
i
mplic
i
t solvat
i
on
commit
|
commitdiff
|
tree
next