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Use std::vector in nbnxn_search_t
2018-05-04
Mark
A
b
raham
Merge "Merge branc
h
rele
a
se-2018"
commit
|
commitdiff
|
tree
2018-05-04
Mark Abraham
More co
n
st correctness
commit
|
commitdiff
|
tree
2018-05-03
M
a
rk Abra
h
am
Merge b
r
a
nch release-2
0
18
commit
|
commitdiff
|
tree
2018-04-26
M
a
rk Abra
h
am
Revert "Tw
e
a
k
PM
E
run mode checks"
commit
|
commitdiff
|
tree
2018-04-25
Mark Abraham
R
e
f
a
ctor S
D
update
commit
|
commitdiff
|
tree
2018-04-18
Mark Abraham
Introduce gm
x
_us
e
d_
i
n_de
b
u
g
commit
|
commitdiff
|
tree
2018-04-17
Mark Ab
r
aham
Shi
f
t per-ste
p
con
t
r
o
l
logic to
d
o_
m
d
commit
|
commitdiff
|
tree
2018-04-17
M
a
rk Abraham
Br
e
ak a
p
a
r
t update
_
constraints
commit
|
commitdiff
|
tree
2018-04-16
Mark Abraham
Updated md
r
un
c
omparison infrastructure
commit
|
commitdiff
|
tree
2018-04-13
Mark Abraham
Merge
b
ranch release-2018
commit
|
commitdiff
|
tree
2018-04-13
Mark Abraham
Clean u
p
constra
i
nts cod
e
commit
|
commitdiff
|
tree
2018-04-12
Mar
k
Abraham
R
e
move use o
f
where(), if DE
B
U
G
etc
.
commit
|
commitdiff
|
tree
2018-04-12
Mark Abraham
Reorganize energy
eval
u
ati
o
n for EM
commit
|
commitdiff
|
tree
2018-04-05
Mark Abraham
Simpl
i
f
ied hand
l
in
g
o
f si
m
ula
t
i
o
n runners
commit
|
commitdiff
|
tree
2018-04-05
Mar
k
Abra
h
am
Create gromacs/mdrun module and
m
ove c
o
d
e
there
commit
|
commitdiff
|
tree
2018-04-04
Mark Abraham
Quiet c
h
eckpo
i
n
t
readi
n
g
commit
|
commitdiff
|
tree
2018-04-03
M
ar
k
Abraham
Remove
le
f
tover mention of twin-range
s
cheme
commit
|
commitdiff
|
tree
2018-04-03
Mark Abraham
Merge
"Merge b
r
anch
r
e
lease-2018"
commit
|
commitdiff
|
tree
2018-03-28
Mark A
b
rah
a
m
Free more
m
emory in grompp and mdrun
commit
|
commitdiff
|
tree
2018-03-28
Mark Abraha
m
M
erge b
r
anch relea
s
e
-2018
commit
|
commitdiff
|
tree
2018-03-27
M
a
rk Ab
r
a
h
am
Cla
r
ified
mdp options
relating to bonds
commit
|
commitdiff
|
tree
2018-03-27
Mark Abraham
More gcc-8
f
ixes
f
or POW
E
R
commit
|
commitdiff
|
tree
2018-03-22
M
ark Abraham
Updated to pr
e
p
a
re for 2018
.
2 release
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Version 2
0
18
.
1
commit
|
commitdiff
|
tree
2018-03-21
Mark Abra
h
am
Me
r
g
e
"
Merge b
r
anch release-2016
into
r
elea
s
e-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Update release not
e
s
f
or
2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mar
k
Abraham
M
erge branc
h
release-
2
0
16 into rel
e
ase-2
0
18
commit
|
commitdiff
|
tree
2018-03-20
Mar
k
Ab
r
aham
Update u
s
e
of g
p
u_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Update u
s
e of gpu_i
d
in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Update use of g
p
u_id in Je
n
kins
commit
|
commitdiff
|
tree
2018-03-20
Mark A
b
ra
h
am
Add helper fun
c
tion to make a v
e
cto
r
from an ArrayRef
commit
|
commitdiff
|
tree
2018-03-19
Mark A
b
r
aham
Fix VSX SIMD with gcc 8
commit
|
commitdiff
|
tree
2018-03-14
Mark
Ab
r
aham
Make a persistent p
h
ysica
l
node communicator
commit
|
commitdiff
|
tree
2018-03-13
Mark Abrah
a
m
Add
m
ore con
s
t to us
e
s
of t_comm
r
ec a
n
d
t
_in
p
utrec
commit
|
commitdiff
|
tree
2018-03-13
M
ark Abraham
I
ntroduce
c
o
nstr
a
in_shake
commit
|
commitdiff
|
tree
2018-03-13
Mark Abraham
Mer
g
e "M
e
rge branch relea
s
e-2018"
commit
|
commitdiff
|
tree
2018-03-12
Mark Abraham
Test gc
c
-6 and cuda-9
.
0
commit
|
commitdiff
|
tree
2018-03-06
Mark
A
b
raham
Merge branch
r
elease-2018
commit
|
commitdiff
|
tree
2018-03-06
Mark Abraham
Fi
x
ed d
v
dlambda for SHAKE
+
FE
commit
|
commitdiff
|
tree
2018-02-28
Mark Abraham
Moved and removed c
o
nstraint code
commit
|
commitdiff
|
tree
2018-02-28
Ma
r
k
A
b
ra
h
am
Reorganized co
n
st
r
aint
c
ode
commit
|
commitdiff
|
tree
2018-02-27
Mark
Abraham
Fix G
P
U
u
t
ils
t
est
commit
|
commitdiff
|
tree
2018-02-26
Mark Abra
h
a
m
Permit define
.
mdp
f
ield to assign values
commit
|
commitdiff
|
tree
2018-02-26
Mark
A
brah
a
m
Organi
z
e
for recordi
n
g 201
6
-era
r
elease no
t
e
s
and add
.
.
.
commit
|
commitdiff
|
tree
2018-02-21
Mark Abraham
Enhanced docs
o
f
pimpl pointer
hel
p
er
commit
|
commitdiff
|
tree
2018-02-19
Mark
A
b
raham
R
e
move c
y
cle suppres
s
ion
commit
|
commitdiff
|
tree
2018-02-19
M
ar
k
Abraham
Disallowed chan
g
e of ens
e
mble for checkpoint restart
commit
|
commitdiff
|
tree
2018-02-16
M
a
rk
Abraham
Merge branch release-201
6
into release-2018
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Bumped pa
t
ch version for next
releas
e
commit
|
commitdiff
|
tree
2018-02-16
Mark Ab
r
a
ham
M
e
rge branch release-
2
018 into master
commit
|
commitdiff
|
tree
2018-02-16
Ma
r
k Abraham
Version 2016
.
5
commit
|
commitdiff
|
tree
2018-02-15
Mark Abraham
Use struct for che
c
kpoin
t
hea
d
er c
o
ntents
commit
|
commitdiff
|
tree
2018-02-14
Mark
Abrah
a
m
Remo
v
e
read_check
p
oint_state
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Use std::vector f
o
r c
h
eckpoi
n
t outputfiles
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
M
erge
b
ranch release-
2
0
1
6 into rele
a
se-2018
commit
|
commitdiff
|
tree
2018-02-14
Mark Abrah
a
m
Fix bu
g
in che
c
kp
o
int err
o
r
ch
e
cki
n
g
commit
|
commitdiff
|
tree
2018-02-14
Mark Ab
r
aham
Prepare
r
e
lease notes for
2018
.
1
commit
|
commitdiff
|
tree
2018-02-13
Mark Abraham
Use death te
s
t
only when
s
u
pported
commit
|
commitdiff
|
tree
2018-02-13
Mark Abrah
a
m
Separate multi
s
i
m fr
o
m commrec
commit
|
commitdiff
|
tree
2018-02-12
Mark Abraham
Remo
v
e commrec from har
d
ware
detect
i
on
commit
|
commitdiff
|
tree
2018-02-12
Mark Abraham
Analys
e
threads on n
o
de be
f
ore
setting affinities
commit
|
commitdiff
|
tree
2018-02-12
Mark
Abraham
Fix reading old fo
r
c
e field files
commit
|
commitdiff
|
tree
2018-02-09
M
ark Abraham
Merge
branch
r
elease-2018
commit
|
commitdiff
|
tree
2018-02-08
M
a
r
k
Ab
r
a
h
am
Use more po
r
ta
b
le python she
b
angs
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merge "Merge br
a
nch release-20
1
6 into r
e
lea
s
e-2018
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merge branch release-2016 into re
l
ease-2018
commit
|
commitdiff
|
tree
2018-02-08
Mark
Abraham
Merge
"Merg
e
branch 'rele
a
se-2018' i
n
t
o master"
commit
|
commitdiff
|
tree
2018-02-06
Ma
r
k
Abraham
Preve
n
t log file energy ave
r
a
ge
pri
n
ting div
i
ding by
.
.
.
commit
|
commitdiff
|
tree
2018-02-06
Mark Abraham
U
s
e isf
i
nite unambiguo
u
sly
commit
|
commitdiff
|
tree
2018-01-30
Mark Abraham
Repl
a
ce macros
f
or multi-sim
commit
|
commitdiff
|
tree
2018-01-30
Mark Ab
r
aham
Update GoogleTest t
o
1
.
8
.
0
commit
|
commitdiff
|
tree
2018-01-27
Mark Abraham
Remove unused declaration
commit
|
commitdiff
|
tree
2018-01-25
M
a
rk Abra
h
a
m
R
emov
e
unused fields
o
f t_commr
e
c
commit
|
commitdiff
|
tree
2018-01-25
Mark Abra
h
am
Reduc
e
d
i
ncl
u
des of common head
e
r
s in
headers
commit
|
commitdiff
|
tree
2018-01-25
Mark Abr
a
h
am
Removed md
r
u
n
-mul
t
i
commit
|
commitdiff
|
tree
2018-01-24
M
a
rk Abraham
Change multi-sim
tests
t
o use -multidir
commit
|
commitdiff
|
tree
2018-01-24
M
ar
k
Abraham
Re
m
ove gmx_inline
commit
|
commitdiff
|
tree
2018-01-24
Mark Abr
a
ham
Teach incl
u
de sorter to
i
gnore cmake-test fi
l
es
commit
|
commitdiff
|
tree
2018-01-24
Mark A
b
r
aham
Move Windows
i
c
c
config
to post-submit testi
n
g
commit
|
commitdiff
|
tree
2018-01-24
M
a
rk
Ab
r
aham
R
e
p
lac
e
gmx_bool wit
h
b
o
o
l
in bitmask functions
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraham
Remov
e
support
f
or impl
i
cit so
l
va
t
ion
commit
|
commitdiff
|
tree
2018-01-23
M
a
rk Abraham
Remove
t
o
pology support
for impli
c
it solvatio
n
commit
|
commitdiff
|
tree
2018-01-23
Ma
r
k Abraham
Preli
m
inary cleanu
p
before
re
m
o
v
i
n
g ifdef cplusplus
commit
|
commitdiff
|
tree
2018-01-19
Mark Abraham
M
e
r
ge "Merge bran
c
h 'release-2018' into maste
r
"
commit
|
commitdiff
|
tree
2018-01-19
M
a
rk Abraham
Add dev-guide docs for au
t
omatic u
p
date of
r
egressionte
s
ts
commit
|
commitdiff
|
tree
2018-01-19
M
a
rk Abraham
Fixes for issu
e
s
fo
u
nd b
y
c
lang 6
commit
|
commitdiff
|
tree
2018-01-18
Mark Abra
h
a
m
Bump version
num
b
ers
f
or 2019 development
commit
|
commitdiff
|
tree
2018-01-18
Mark A
b
r
a
ham
Remove support for BlueG
e
ne
commit
|
commitdiff
|
tree
2018-01-18
M
a
rk Abraham
P
ort thread-
M
PI to c
o
mpile
as C+
+
commit
|
commitdiff
|
tree
2018-01-16
Mark Abraham
M
erge "Merge rele
a
se-2018
into master"
commit
|
commitdiff
|
tree
2018-01-11
Mark A
b
raha
m
Remove contrib directory
commit
|
commitdiff
|
tree
2018-01-11
Mark Abrah
a
m
Bumped version for next patch relea
s
e
commit
|
commitdiff
|
tree
2018-01-11
Mark A
b
raham
Version 2018
commit
|
commitdiff
|
tree
2018-01-11
Mark A
b
raha
m
Announ
c
e
in us
e
r log files that featur
e
s are deprec
a
te
d
.
commit
|
commitdiff
|
tree
2018-01-10
Mar
k
Abraham
Fix
a
utomate
d
G
P
U ID as
s
ignme
n
t
commit
|
commitdiff
|
tree
2018-01-10
Mark Abraham
Add release no
t
es to source
r
epo
commit
|
commitdiff
|
tree
2018-01-10
Mark A
b
raham
Han
d
l
e
er
r
oneo
u
s comm
a
nd line a
r
gs better
commit
|
commitdiff
|
tree
2018-01-09
Mark
A
b
raham
Dea
c
tivate autoselect of PME on GPU on s
e
parate rank
commit
|
commitdiff
|
tree
2018-01-09
Mark A
b
raha
m
Clea
n
up user gui
d
e
f
o
r release
commit
|
commitdiff
|
tree
2018-01-09
Mark Abraham
Me
r
ge branch rele
a
se
-
2
0
16 int
o
release-2018
commit
|
commitdiff
|
tree
next