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Fix small leak in forcerec
2018-07-16
Mark
Abraham
Replacement
fo
r
pdb2
g
m
x tests
commit
|
commitdiff
|
tree
2018-07-12
M
ark Abraham
Bum
p
m
in
i
mum
M
S
VC version to
2017
commit
|
commitdiff
|
tree
2018-07-11
Mark Abraham
S
plit
T
opologyInformation into its own
h
eader
commit
|
commitdiff
|
tree
2018-07-10
Mark
Abraham
A
d
d
i
n
frastructure for t
o
o
l
s cleanup
commit
|
commitdiff
|
tree
2018-07-08
Mark Abrah
a
m
C
l
arif
y
the i
m
plementation of selectio
n
-ofpdb
o
u
t
p
u
t
commit
|
commitdiff
|
tree
2018-07-06
Mark A
b
raham
Use fe
w
e
r
gcc-4
.
8
c
on
f
igu
r
ations
commit
|
commitdiff
|
tree
2018-07-06
Mark Abraham
Fix warning
s
i
n
internal xdr code
commit
|
commitdiff
|
tree
2018-07-06
Mark Abraham
Merge "Merge r
e
lease-2018
i
nto m
a
ster"
commit
|
commitdiff
|
tree
2018-07-03
Mark
A
b
raham
Fix cla
n
g
C
UD
A
bui
l
d
commit
|
commitdiff
|
tree
2018-07-02
Mark Abraham
R
e
move som
e
piec
e
s from forcerec
.
h
commit
|
commitdiff
|
tree
2018-06-29
M
ark Abraha
m
New quote from ISC
2
0
1
8
commit
|
commitdiff
|
tree
2018-06-25
Mar
k
Abraham
T
e
st both internal a
n
d
e
xternal c
l
FFT build in Jenk
i
n
s
commit
|
commitdiff
|
tree
2018-06-25
Mark Abra
h
am
Fix unuse
d
variable warnings
commit
|
commitdiff
|
tree
2018-06-22
Mark Abrah
a
m
Update energy and trajectory frame t
y
pes
commit
|
commitdiff
|
tree
2018-06-14
Mark Abr
a
h
am
Up
d
ated to
p
r
e
p
are for 2018
.
3 release
commit
|
commitdiff
|
tree
2018-06-14
Mark Abrah
a
m
Ver
s
ion
2
018
.
2
commit
|
commitdiff
|
tree
2018-06-13
Mark Ab
r
aham
Call Const
r
aints::setConst
r
aints w
i
th other set
u
p code
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraham
Fix pre
m
a
t
u
r
e
repor
t
ing of actio
n
when GPUs are not
.
.
.
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraham
U
se initi
a
lizer lists for Linc
s
and Tas
k
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraham
Use more cont
a
ine
r
s and vi
e
ws for
c
o
n
straints code
commit
|
commitdiff
|
tree
2018-06-13
Ma
r
k A
b
raham
U
p
date top-level
R
EADME
commit
|
commitdiff
|
tree
2018-06-13
Mar
k
A
b
raham
Fixed
d
ocumentation
typo
commit
|
commitdiff
|
tree
2018-06-13
Mark Abr
a
ham
Bump lmfit supp
o
rt
t
o
v
ersion
7
commit
|
commitdiff
|
tree
2018-06-12
M
a
rk
A
braha
m
Mo
r
e fi
x
es to suit gcc 8 for d
o
uble build
commit
|
commitdiff
|
tree
2018-06-12
Ma
r
k Abraham
P
repare for GROMA
C
S 2
0
19 release notes
commit
|
commitdiff
|
tree
2018-06-06
Mark Abraham
Mov
e
IMD initia
l
i
z
a
ti
o
n and fus
e
DD setup
commit
|
commitdiff
|
tree
2018-06-05
Mark
Ab
r
a
ham
Fixed e
n
emat
w
hen
.
edr
had
no matching energy groups
commit
|
commitdiff
|
tree
2018-06-05
M
ark
Abraham
Improved docs for gmx mindist
-
pi
commit
|
commitdiff
|
tree
2018-06-05
Mark Abrah
a
m
Ma
k
e proper
Box
D
eformation clas
s
commit
|
commitdiff
|
tree
2018-06-05
Mark Abr
a
ham
S
epara
t
e
flexible constraint
c
ounting
commit
|
commitdiff
|
tree
2018-06-05
M
a
rk
A
b
raha
m
Make
C
onstrai
n
ts a pro
p
er class
commit
|
commitdiff
|
tree
2018-06-04
Mark Abraham
U
pdate Awh in
i
ti
a
l
iz
a
tion and l
i
fetime m
a
nagement
commit
|
commitdiff
|
tree
2018-06-04
M
ark Abraham
Remove redundant shell
-
code fatal errors
commit
|
commitdiff
|
tree
2018-05-25
M
a
rk Ab
r
aham
Clean up force
.
h
and its use
commit
|
commitdiff
|
tree
2018-05-24
Mark Abra
h
am
Remove bDomDec from t_f
o
r
c
erec
commit
|
commitdiff
|
tree
2018-05-24
Mark Abraham
Move responsibili
t
y f
o
r bonded threading decomposition
commit
|
commitdiff
|
tree
2018-05-24
Mark
Abraham
Rel
o
ca
t
e GPU in
i
ti
a
lization for PME
commit
|
commitdiff
|
tree
2018-05-24
Mark Abraham
Refor
m
E
w
ald-m
o
du
l
e
cm
a
ke handling
commit
|
commitdiff
|
tree
2018-05-23
M
ark
Ab
r
aham
Clean up PME test
i
ng
commit
|
commitdiff
|
tree
2018-05-04
M
a
rk Abraham
Merge
"
Merge branch release-2018"
commit
|
commitdiff
|
tree
2018-05-04
Mark Abraham
More const correc
t
ness
commit
|
commitdiff
|
tree
2018-05-03
Mark Abraham
M
e
rg
e
bran
c
h
r
elease-2018
commit
|
commitdiff
|
tree
2018-04-26
M
ark Abraham
Revert "Tweak PME run mo
d
e checks"
commit
|
commitdiff
|
tree
2018-04-25
Mark Abr
a
ham
Refacto
r
S
D
u
pdat
e
commit
|
commitdiff
|
tree
2018-04-18
Ma
r
k Abraham
Introduce gmx_used_in_debug
commit
|
commitdiff
|
tree
2018-04-17
M
a
r
k
A
brah
a
m
Shift
per-step control
l
ogic to do_md
commit
|
commitdiff
|
tree
2018-04-17
M
a
rk Ab
r
a
h
am
Brea
k
apar
t
u
p
d
ate_con
s
tra
i
nts
commit
|
commitdiff
|
tree
2018-04-16
Mark Abraham
Update
d
mdrun c
o
m
parison infrastructure
commit
|
commitdiff
|
tree
2018-04-13
Mark Abrah
a
m
Merge branch release-2018
commit
|
commitdiff
|
tree
2018-04-13
Ma
r
k
Abraham
Clean up constraints
c
o
d
e
commit
|
commitdiff
|
tree
2018-04-12
M
a
r
k
Abraham
Remove use of where(),
if DEBUG
e
t
c
.
commit
|
commitdiff
|
tree
2018-04-12
M
a
r
k Abraham
Reorganize
en
e
rgy evaluation fo
r
EM
commit
|
commitdiff
|
tree
2018-04-05
Mar
k
A
braham
Simplified ha
n
dlin
g
o
f
simul
a
ti
o
n runners
commit
|
commitdiff
|
tree
2018-04-05
M
a
rk Abraha
m
Create gromacs/mdru
n
module and
move code there
commit
|
commitdiff
|
tree
2018-04-04
Mark Ab
r
a
ham
Quiet c
h
eckpoint
readi
n
g
commit
|
commitdiff
|
tree
2018-04-03
Mark Abraham
Remove leftover mention
o
f twin-ra
n
ge
sche
m
e
commit
|
commitdiff
|
tree
2018-04-03
Mark Abraham
Merge "Merge bran
c
h rel
e
ase-2018"
commit
|
commitdiff
|
tree
2018-03-28
Mark Abraham
F
r
e
e more
m
emory in gr
o
m
pp and
mdr
u
n
commit
|
commitdiff
|
tree
2018-03-28
Mark Abraha
m
Merge branch
r
elease-2018
commit
|
commitdiff
|
tree
2018-03-27
Mark Abraha
m
Clarified
mdp options rel
a
ting to b
o
nds
commit
|
commitdiff
|
tree
2018-03-27
Mark
Abr
a
h
a
m
More g
c
c
-
8 fi
x
es fo
r
PO
W
ER
commit
|
commitdiff
|
tree
2018-03-22
Mark Abraham
Updated to prepare f
o
r 2018
.
2 release
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Versio
n
2018
.
1
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Merge
"
M
e
rge branch release-2016
i
nto re
l
ease-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Ma
r
k Abraham
U
p
d
ate release notes for 2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
M
a
r
k
Abraham
Merge branch release-2016 into
release
-
2018
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Update use of gpu_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Update use of gpu
_
id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark Abrah
a
m
Up
d
ate use of gpu_id
in J
e
nk
i
ns
commit
|
commitdiff
|
tree
2018-03-20
Mark
Abraham
A
d
d
he
l
per function to make
a ve
c
tor fro
m
an Array
R
ef
commit
|
commitdiff
|
tree
2018-03-19
Mark Abra
h
am
F
ix VS
X
SIMD w
i
th gcc 8
commit
|
commitdiff
|
tree
2018-03-14
Mark Abraham
Make
a
pe
r
sistent phys
i
c
al nod
e
commu
n
i
cator
commit
|
commitdiff
|
tree
2018-03-13
Mark
Abraham
Add
more cons
t
to uses of t_commrec an
d
t_inputrec
commit
|
commitdiff
|
tree
2018-03-13
Mark Abraham
Introduce constrain_shake
commit
|
commitdiff
|
tree
2018-03-13
Mark Abra
h
am
Merge
"
M
erge branch
r
elease-2018
"
commit
|
commitdiff
|
tree
2018-03-12
Mark Abraham
Test gcc-6 and cu
d
a-9
.
0
commit
|
commitdiff
|
tree
2018-03-06
Mark Ab
r
aham
Merge b
r
anch rel
e
ase-2018
commit
|
commitdiff
|
tree
2018-03-06
Mark Abrah
a
m
Fix
e
d
dvdlambda fo
r
S
H
AKE + FE
commit
|
commitdiff
|
tree
2018-02-28
Mark A
b
raham
Mov
e
d and remove
d
constra
i
nt
code
commit
|
commitdiff
|
tree
2018-02-28
Mark Abraham
Reo
r
gani
z
ed constraint cod
e
commit
|
commitdiff
|
tree
2018-02-27
Mar
k
Abraham
Fix GPU utils
t
e
s
t
commit
|
commitdiff
|
tree
2018-02-26
Mark
A
b
r
aham
Pe
r
mi
t
define
.
mdp field to
a
ssign values
commit
|
commitdiff
|
tree
2018-02-26
Mark Abraham
Organize fo
r
recording 2
0
1
6
-era rel
e
ase note
s
and add
.
.
.
commit
|
commitdiff
|
tree
2018-02-21
Mark Abr
a
h
am
Enhan
c
ed docs
o
f pimpl
pointer helper
commit
|
commitdiff
|
tree
2018-02-19
Mar
k
Abraham
Remove
c
ycl
e
suppression
commit
|
commitdiff
|
tree
2018-02-19
Mark
A
br
a
ham
Disall
o
wed
c
h
a
n
ge o
f
e
n
s
e
mble for checkpo
i
n
t
r
e
start
commit
|
commitdiff
|
tree
2018-02-16
Ma
r
k Abrah
a
m
Merge b
r
a
n
ch release-2016 into rel
e
ase-201
8
commit
|
commitdiff
|
tree
2018-02-16
Mark Abra
h
am
Bumped patch ver
s
i
o
n for next relea
s
e
commit
|
commitdiff
|
tree
2018-02-16
Mark Abrah
a
m
Merge branch re
l
ease-2018 in
t
o master
commit
|
commitdiff
|
tree
2018-02-16
Mark
Abraham
Version 2016
.
5
commit
|
commitdiff
|
tree
2018-02-15
Mar
k
A
braham
Use s
t
ruc
t
for ch
e
ckpoint header contents
commit
|
commitdiff
|
tree
2018-02-14
M
ar
k
A
braham
Remov
e
read_ch
e
ckpoint_state
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
U
se std::vect
o
r
f
or
c
h
eckpoint outputfiles
commit
|
commitdiff
|
tree
2018-02-14
Ma
r
k
Abraham
Mer
g
e
bran
c
h releas
e
-2
0
1
6
into release-2018
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraha
m
Fix
b
ug in checkpoint error checking
commit
|
commitdiff
|
tree
2018-02-14
Mark Abra
h
a
m
Prepa
r
e
r
e
l
e
ase notes for 2018
.
1
commit
|
commitdiff
|
tree
2018-02-13
Mark
Abraha
m
Use de
a
th test only w
h
en su
p
ported
commit
|
commitdiff
|
tree
2018-02-13
Mark Abraham
Sepa
r
a
t
e multi
s
im from commrec
commit
|
commitdiff
|
tree
2018-02-12
Mark Abraham
Remove com
m
rec
f
rom hardware
detect
i
on
commit
|
commitdiff
|
tree
2018-02-12
Mark
A
braham
Ana
l
y
s
e
t
hreads on
n
ode
before setting
a
ffinities
commit
|
commitdiff
|
tree
next