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Write lambdas and box to TNG at correct intervals
2018-06-04
Magnus
L
un
d
borg
Write lam
b
da
s
and box to
TNG at cor
r
ect
i
nterva
l
s
commit
|
commitdiff
|
tree
2018-06-01
Ke
v
in Boyd
Cosmetic fixe
s
to mdp d
o
cument
a
tion
commit
|
commitdiff
|
tree
2018-05-31
Aleksei I
u
pi
n
ov
Merge pme
.
cu into pm
e
-gpu-in
t
ernal
.
cpp
commit
|
commitdiff
|
tree
2018-05-31
Al
e
ksei I
u
pinov
Move pme-timings
.
cu
t
o pme-
g
pu-tim
i
ngs
.
c
pp
commit
|
commitdiff
|
tree
2018-05-31
Al
e
ksei Iupin
o
v
Prefer li
n
k
ing t
o
system clFFT rather than bundle
d
one
commit
|
commitdiff
|
tree
2018-05-31
A
l
eksei I
u
p
i
nov
Mov
e
t
he
P
m
eGpuSpecific structure into pme-gpu-types
.
.
.
commit
|
commitdiff
|
tree
2018-05-31
Aleksei
I
u
p
inov
Added the bundled clFFT into OpenCL builds
commit
|
commitdiff
|
tree
2018-05-31
A
leksei Iupinov
G
a
ther
t
he PME GPU consta
n
t
s/macros
in
a
s
i
ngle h
e
ader
commit
|
commitdiff
|
tree
2018-05-28
Aleksei Iupinov
Support per
s
i
stent device
con
t
e
x
t
-
derived d
a
ta in PME
.
.
.
commit
|
commitdiff
|
tree
2018-05-25
Mark Abraham
Clean up forc
e
.
h and its use
commit
|
commitdiff
|
tree
2018-05-24
M
ark Abrah
a
m
Remove
bDomDec from t_f
o
rcerec
commit
|
commitdiff
|
tree
2018-05-24
Berk Hess
Fix grompp bug with blocks of
same molecule
s
commit
|
commitdiff
|
tree
2018-05-24
Mark Abraham
Reform
E
w
ald-
m
o
d
ule cmake handling
commit
|
commitdiff
|
tree
2018-05-23
R
o
land
S
chulz
Rename GMX
_
OCL_CL
U
STER_SIZE to GMX_OCL_
N
B
_
CLUSTER_S
I
ZE
commit
|
commitdiff
|
tree
2018-05-23
B
erk He
s
s
Split
o
f
f
c
oll
e
ct
.
cpp f
r
om domdec
.
cpp
commit
|
commitdiff
|
tree
2018-05-23
Berk He
s
s
Convert nbnxn_search to C++
commit
|
commitdiff
|
tree
2018-05-22
Berk Hess
Change
n
bnx
n
g
rid reallocatio
n
commit
|
commitdiff
|
tree
2018-05-22
Berk Hess
Use std::vector in
nbnx
n
_search_t
commit
|
commitdiff
|
tree
2018-05-22
B
e
rk Hess
Use std::vector in n
b
nxn_grid_t
commit
|
commitdiff
|
tree
2018-05-22
Ke
v
in Bo
y
d
Cosmetic docum
e
n
tat
i
on chang
e
s
commit
|
commitdiff
|
tree
2018-05-22
K
evin
B
o
y
d
Minor fixes to m
d
r
u
n
p
e
rform
a
n
c
e d
o
c
u
mentatio
n
commit
|
commitdiff
|
tree
2018-05-18
Aleksei I
u
pin
o
v
prepar
e
G
puKernelArguments() a
n
d
l
aunchGpuKer
n
el() are
.
.
.
commit
|
commitdiff
|
tree
2018-05-17
Berk Hess
Split of
f
domdec
d
i
s
t
r
ibution and cellsizes
commit
|
commitdiff
|
tree
2018-05-17
Berk
He
s
s
Split at
o
m redistribution o
f
f
f
r
om domdec
.
cpp
commit
|
commitdiff
|
tree
2018-05-17
B
e
rk Hess
Remove commrec from set_ddbox
(
)
commit
|
commitdiff
|
tree
2018-05-15
Roland Sch
u
lz
Use same OpenCL ke
r
n
e
l
f
or dif
f
erent Vendors
commit
|
commitdiff
|
tree
2018-05-10
Ca
r
sten
K
utzn
e
r
Intro
d
uce
helper classes for force provide
r
input a
n
d
.
.
.
commit
|
commitdiff
|
tree
2018-05-04
Paul Baue
r
Fix md -cpi -n
o
append
commit
|
commitdiff
|
tree
2018-05-04
Mark Abraha
m
Merge
"
M
erge bran
c
h
r
elease-2018
"
commit
|
commitdiff
|
tree
2018-05-04
Mar
k
Abrah
a
m
More
c
onst cor
r
ec
t
n
e
ss
commit
|
commitdiff
|
tree
2018-05-03
Ma
r
k Ab
r
aham
Merge
b
ra
n
c
h release
-
2018
commit
|
commitdiff
|
tree
2018-05-02
Roland Sch
u
lz
Enable
u
ncrusti
f
y for OpenCL
commit
|
commitdiff
|
tree
2018-05-02
R
o
l
a
n
d
S
chulz
Support 4 sized cluster for
G
PU NBL sea
r
ch
commit
|
commitdiff
|
tree
2018-04-27
Berk He
s
s
Remove
p
ull
M
PI c
o
de dup
l
ication
commit
|
commitdiff
|
tree
2018-04-26
P
a
u
l
Ba
u
er
Reorganize files for
referen
c
e manual
commit
|
commitdiff
|
tree
2018-04-26
Pa
u
l Bauer
S
p
lit up a
n
al
y
s
is chapter
in referen
c
e manu
a
l
commit
|
commitdiff
|
tree
2018-04-26
Paul Bau
e
r
Split up spe
c
ial topics section in manual
commit
|
commitdiff
|
tree
2018-04-25
P
aul Bauer
A
d
d pag
e
brea
k
s
in refe
r
enc
e
manual
commit
|
commitdiff
|
tree
2018-04-25
Paul Bauer
Split up Interaction functions
m
a
n
u
al page
commit
|
commitdiff
|
tree
2018-04-25
M
ark Ab
r
aham
R
e
factor SD update
commit
|
commitdiff
|
tree
2018-04-25
Paul Bauer
Change image conversion to only be bui
l
d on
c
e
commit
|
commitdiff
|
tree
2018-04-23
Aleksei Iupinov
DeviceBuffer heade
r
s are added
commit
|
commitdiff
|
tree
2018-04-23
Szil
á
rd Páll
F
ix ic
c
warning in post-submit
commit
|
commitdiff
|
tree
2018-04-21
Szilárd
Páll
Ad
d
p
o
st-submit with A
R
M
H
PC Toolcha
i
n
commit
|
commitdiff
|
tree
2018-04-21
Szilárd
Páll
Tw
e
ak PME run mode
c
hec
k
s
commit
|
commitdiff
|
tree
2018-04-21
Pa
u
l Bauer
C
o
nvert manual from LaTeX to
M
arkup
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
Sec
o
nd chan
g
e tracking commit
commit
|
commitdiff
|
tree
2018-04-21
P
aul Bauer
Int
e
rm
e
diat
e
co
m
mit to track chang
e
s to manual
commit
|
commitdiff
|
tree
2018-04-17
Vivec
a
Li
n
da
h
l
Disall
o
w -skip val
u
es <= 0 for gmx t
r
j
conv
.
commit
|
commitdiff
|
tree
2018-04-17
Pau
l
B
a
uer
Fix legacy topo
l
ogy memo
r
y error
commit
|
commitdiff
|
tree
2018-04-17
M
ark Abraham
Shift per-
s
tep c
o
n
trol logic
t
o do_md
commit
|
commitdiff
|
tree
2018-04-17
Mark Abraham
Brea
k
apar
t
update_const
r
aints
commit
|
commitdiff
|
tree
2018-04-16
S
z
ilárd P
á
ll
Add
post-sub
m
it test
with hwloc off
commit
|
commitdiff
|
tree
2018-04-16
B
erk Hess
Move
natoms_mol out of gm
x
_
m
olblock_t
commit
|
commitdiff
|
tree
2018-04-16
Mark
Abraham
Updat
e
d mdrun compar
i
son
i
n
f
r
a
s
tructure
commit
|
commitdiff
|
tree
2018-04-13
Mark Abraham
Cl
e
an up
con
s
traints code
commit
|
commitdiff
|
tree
2018-04-12
Mark Abr
a
ham
Remove use of where(), if DEBUG etc
.
commit
|
commitdiff
|
tree
2018-04-12
Mar
k
Abr
a
ham
R
eorgan
i
ze ener
g
y eval
u
at
i
o
n f
o
r EM
commit
|
commitdiff
|
tree
2018-04-10
A
l
e
ks
e
i Iu
p
ino
v
Preve
n
t Open
C
L timin
g
m
e
mory leak
commit
|
commitdiff
|
tree
2018-04-09
B
e
rk Hess
Conver
t
gmx_m
o
l
b
loc
k
_t
to C++
commit
|
commitdiff
|
tree
2018-04-05
Mar
k
Abraham
Si
m
p
l
ified handl
i
n
g of simulation r
u
nners
commit
|
commitdiff
|
tree
2018-04-05
Mark Abraham
C
r
e
ate gromacs/mdru
n
mo
d
ule and move cod
e
t
here
commit
|
commitdiff
|
tree
2018-04-05
Szi
l
árd
P
á
l
l
R
efactor cj preloa
d
in the nonbonded Ope
n
C
L kernels
commit
|
commitdiff
|
tree
2018-04-04
Mark Abrah
a
m
Quiet checkpoi
n
t reading
commit
|
commitdiff
|
tree
2018-04-04
Pascal Merz
Move che
c
kN
u
mberOfBonde
d
I
n
teractions
commit
|
commitdiff
|
tree
2018-04-03
Be
r
k Hess
Con
v
e
rt gmx
_
mtop_t to C++
commit
|
commitdiff
|
tree
2018-04-03
Mark Abrah
a
m
Rem
o
ve left
o
ver mention of twin-ra
n
ge s
c
h
e
me
commit
|
commitdiff
|
tree
2018-04-03
Mark A
b
raham
Merge "Mer
g
e
b
ran
c
h rele
a
se-2018"
commit
|
commitdiff
|
tree
2018-03-29
Berk
H
ess
Move f
i
l
e opening out of
init_pull(
)
commit
|
commitdiff
|
tree
2018-03-29
Szilárd Pá
l
l
Tweak/
e
nable
icc 18 post-su
b
mit t
e
sts
commit
|
commitdiff
|
tree
2018-03-29
Magnu
s
Lundborg
Improv
e
d check of if only forces
a
re computed in
do_pair
s
(
)
commit
|
commitdiff
|
tree
2018-03-29
Paul Bauer
Fix cmake S
p
hinx detect
i
on for versions >1
.
6
.
4
commit
|
commitdiff
|
tree
2018-03-29
Szilárd Pál
l
Switch CUDA 9
.
0/gcc 5 test to
C
UDA 9
.
1/gcc 6
commit
|
commitdiff
|
tree
2018-03-29
Berk Hess
Modularize pull_coord
_
work_t
commit
|
commitdiff
|
tree
2018-03-28
Mark Abra
h
a
m
Free
more memory in
g
r
o
mpp and mdrun
commit
|
commitdiff
|
tree
2018-03-28
Berk Hess
Rem
o
ve mols from
gmx_mtop_t
commit
|
commitdiff
|
tree
2018-03-28
M
ark Abraham
Me
r
ge b
r
a
n
c
h release-2018
commit
|
commitdiff
|
tree
2018-03-27
M
a
rk Abraham
Clarified mdp
o
ptions relating to bonds
commit
|
commitdiff
|
tree
2018-03-27
M
ark Abraham
More gcc-8 fi
x
es
for POWER
commit
|
commitdiff
|
tree
2018-03-21
David v
a
n der
S
poel
Renamed entr
o
py
.
* t
o
th
e
rmochemist
r
y
.
*
commit
|
commitdiff
|
tree
2018-03-21
Mark Abr
a
ham
Versio
n
201
8
.
1
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraha
m
Me
r
ge "Merge b
r
anch relea
s
e-
2
01
6
into re
l
ease-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mark Ab
r
aham
Update release no
t
e
s for
2
018
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Merg
e
bra
n
ch
re
l
ease-2016 into
relea
s
e-2018
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Upd
a
t
e
use of gpu_id in Jenk
i
ns
commit
|
commitdiff
|
tree
2018-03-20
Berk Hes
s
Dis
a
l
low singl
e
simulation wit
h
multisi
m
commit
|
commitdiff
|
tree
2018-03-20
Mark Abrah
a
m
U
p
da
t
e use o
f
gpu_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
M
a
r
k
A
braham
Update use
of gpu_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Ma
r
k Abraham
Add hel
p
e
r
function to make a vecto
r
from a
n
ArrayRef
commit
|
commitdiff
|
tree
2018-03-19
Ma
r
k Abraham
Fix
V
S
X SIMD w
i
th gcc 8
commit
|
commitdiff
|
tree
2018-03-16
P
aul Bauer
O
n
ly
free
t
op
o
log
y
when al
l
oc
a
ted
commit
|
commitdiff
|
tree
2018-03-16
B
e
rk
H
ess
Corre
c
t
P
MF sign error i
n
AWH bias sharing
commit
|
commitdiff
|
tree
2018-03-14
Berk
H
e
ss
Improve
inter-simulation si
g
naling
commit
|
commitdiff
|
tree
2018-03-14
Mark Abraham
Make
a persist
e
nt physical node co
m
municator
commit
|
commitdiff
|
tree
2018-03-14
B
e
rk Hess
Fix mdrun
s
ignalling with AWH bias
sh
a
ring
commit
|
commitdiff
|
tree
2018-03-13
Ber
k
Hess
Add A
W
H
fixes to re
l
e
ase notes
commit
|
commitdiff
|
tree
2018-03-13
Szilárd Páll
Require OpenCL 1
.
2
commit
|
commitdiff
|
tree
2018-03-13
Berk Hess
Fix A
W
H ensemble che
c
kpointing
commit
|
commitdiff
|
tree
2018-03-13
Be
r
k Hess
Fix AWH deconvolution when
s
hari
n
g
a
bias
commit
|
commitdiff
|
tree
2018-03-13
M
a
rk Abraham
I
ntr
o
duce con
s
train_shake
commit
|
commitdiff
|
tree
next