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Remove commrec from set_ddbox()
2018-05-17
Be
r
k Hess
Remove commrec
f
rom set_
d
d
box()
commit
|
commitdiff
|
tree
2018-05-15
Roland Schul
z
U
s
e
s
ame OpenCL kernel for
different
Vend
o
rs
commit
|
commitdiff
|
tree
2018-05-10
Carsten Kutzner
I
ntroduce helpe
r
cla
s
ses
f
or force provi
d
er inp
u
t and
.
.
.
commit
|
commitdiff
|
tree
2018-05-04
P
aul Bauer
Fix md -cpi -noa
p
pend
commit
|
commitdiff
|
tree
2018-05-04
Mark
A
braham
M
e
rge "Merge b
r
anch
r
el
e
ase-
2
018"
commit
|
commitdiff
|
tree
2018-05-04
Mark Abraham
M
o
re const correctness
commit
|
commitdiff
|
tree
2018-05-03
M
ark Abrah
a
m
M
e
rge
branch release-2018
commit
|
commitdiff
|
tree
2018-05-02
Roland
Schulz
E
n
a
bl
e
uncrus
t
ify for Open
C
L
commit
|
commitdiff
|
tree
2018-05-02
Rolan
d
Schulz
S
upport 4 sized cluster for G
P
U NB
L
s
e
arch
commit
|
commitdiff
|
tree
2018-04-27
Ber
k
Hess
Remo
v
e pull MPI
code du
p
lication
commit
|
commitdiff
|
tree
2018-04-26
Paul Bau
e
r
Reo
r
gani
z
e files for reference
m
an
u
al
commit
|
commitdiff
|
tree
2018-04-26
Paul B
a
uer
S
p
l
it
up
a
nalysis
chap
t
er in ref
e
ren
c
e manual
commit
|
commitdiff
|
tree
2018-04-26
P
aul Bauer
Split up s
p
ecial topics
s
ection in
manual
commit
|
commitdiff
|
tree
2018-04-25
Pau
l
B
aue
r
A
d
d page breaks in referen
c
e manual
commit
|
commitdiff
|
tree
2018-04-25
Paul Bauer
Split up
I
n
tera
c
t
i
on functions manual
p
age
commit
|
commitdiff
|
tree
2018-04-25
Mark
Abra
h
am
Refactor SD updat
e
commit
|
commitdiff
|
tree
2018-04-25
Paul Baue
r
Change imag
e
conversion to onl
y
be bui
l
d once
commit
|
commitdiff
|
tree
2018-04-23
Aleksei Iup
i
n
o
v
Devic
e
Buffer head
e
rs
a
re added
commit
|
commitdiff
|
tree
2018-04-23
Szilárd Páll
Fix
i
cc warning in post
-
su
b
m
i
t
commit
|
commitdiff
|
tree
2018-04-21
Szilá
r
d Páll
Add po
s
t-
s
ub
m
it
w
ith ARM HPC Tool
c
hain
commit
|
commitdiff
|
tree
2018-04-21
S
zilárd Páll
T
w
e
a
k PME run m
o
de
c
h
ecks
commit
|
commitdiff
|
tree
2018-04-21
P
a
ul B
a
uer
Convert m
a
nual from LaTeX to
Ma
r
k
up
commit
|
commitdiff
|
tree
2018-04-21
Paul Bau
e
r
S
econd
c
hange tracking co
m
mit
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
Intermediate co
m
mit
to track changes to ma
n
ual
commit
|
commitdiff
|
tree
2018-04-17
Vivec
a
Lindahl
Dis
a
llo
w
-skip
v
alues <= 0 for gmx t
r
jconv
.
commit
|
commitdiff
|
tree
2018-04-17
Paul Bauer
Fix le
g
acy topology memo
r
y
error
commit
|
commitdiff
|
tree
2018-04-17
Mark Abraha
m
S
hift per-
s
t
ep
c
ontrol logic to do_md
commit
|
commitdiff
|
tree
2018-04-17
M
ar
k
Abraha
m
Break
a
par
t
update_con
s
traints
commit
|
commitdiff
|
tree
2018-04-16
Sz
i
lárd Páll
Ad
d
post-submi
t
test with hwloc off
commit
|
commitdiff
|
tree
2018-04-16
Berk Hess
Move natoms_mol out of gmx_molbloc
k
_t
commit
|
commitdiff
|
tree
2018-04-16
M
ark Abrah
a
m
Update
d
m
drun compari
s
on infr
a
structure
commit
|
commitdiff
|
tree
2018-04-13
Mar
k
Abra
h
am
Clean up con
s
traints code
commit
|
commitdiff
|
tree
2018-04-12
Mark Abraha
m
Remo
v
e use of
w
here(),
i
f DEB
U
G etc
.
commit
|
commitdiff
|
tree
2018-04-12
Mark Abraham
Reo
r
ganize energy e
v
aluation
f
o
r EM
commit
|
commitdiff
|
tree
2018-04-10
Aleksei Iup
i
nov
Prevent Op
e
n
CL timing m
e
mory l
e
ak
commit
|
commitdiff
|
tree
2018-04-09
Be
r
k Hes
s
Convert gmx_mol
b
lock
_
t to C++
commit
|
commitdiff
|
tree
2018-04-05
Mark Abrah
a
m
Simplified handling of
s
imu
l
a
t
ion runners
commit
|
commitdiff
|
tree
2018-04-05
Mark Abraha
m
Cr
e
ate gromac
s
/m
d
r
u
n module and move code there
commit
|
commitdiff
|
tree
2018-04-05
S
zilárd Páll
Refactor cj preloa
d
in
t
he nonbonded OpenCL kern
e
l
s
commit
|
commitdiff
|
tree
2018-04-04
Mark
Abrah
a
m
Q
uiet ch
e
ckp
o
i
n
t re
a
din
g
commit
|
commitdiff
|
tree
2018-04-04
Pascal
M
erz
Move che
c
kNumbe
r
OfBondedI
n
teractions
commit
|
commitdiff
|
tree
2018-04-03
B
e
rk Hess
Conver
t
g
m
x
_mtop_t t
o
C
++
commit
|
commitdiff
|
tree
2018-04-03
Mark Abraha
m
Remove
l
ef
t
o
v
er ment
i
on of
t
win-ra
n
g
e
schem
e
commit
|
commitdiff
|
tree
2018-04-03
Mark
A
braha
m
Merge "M
e
rge b
r
anch r
e
lease-20
1
8"
commit
|
commitdiff
|
tree
2018-03-29
Berk Hess
Move
f
i
l
e
open
i
n
g out of init_pull()
commit
|
commitdiff
|
tree
2018-03-29
Sz
i
l
árd Pá
l
l
Tweak/enable i
c
c 18 pos
t
-submit
t
ests
commit
|
commitdiff
|
tree
2018-03-29
Mag
n
us Lun
d
borg
Improved check
o
f if
o
nly f
o
rces a
r
e compu
t
e
d
in do_pairs(
)
commit
|
commitdiff
|
tree
2018-03-29
P
a
u
l Bauer
Fix
c
make Sphinx detection for vers
i
o
n
s >1
.
6
.
4
commit
|
commitdiff
|
tree
2018-03-29
Szilárd Páll
Switch CU
D
A
9
.
0/gcc 5 t
e
st to CUDA 9
.
1/
g
cc 6
commit
|
commitdiff
|
tree
2018-03-29
B
e
rk He
s
s
Mod
u
larize pull_
c
oord
_
w
ork_t
commit
|
commitdiff
|
tree
2018-03-28
Mark Abra
h
am
Free more memory in grompp and mdrun
commit
|
commitdiff
|
tree
2018-03-28
Berk Hess
Remov
e
m
o
l
s from gmx_
m
top_t
commit
|
commitdiff
|
tree
2018-03-28
Mark Ab
r
aham
M
e
rge bra
n
ch release-2018
commit
|
commitdiff
|
tree
2018-03-27
M
a
rk Abra
h
am
Clarif
i
ed
mdp options
r
e
l
ating
t
o
b
o
nd
s
commit
|
commitdiff
|
tree
2018-03-27
Mark Ab
r
aham
More
gcc-8 fixes for P
O
W
ER
commit
|
commitdiff
|
tree
2018-03-21
David van
d
e
r
Spoel
Renamed entropy
.
* to thermochemistry
.
*
commit
|
commitdiff
|
tree
2018-03-21
Mark
Abr
a
ham
Vers
i
on 20
1
8
.
1
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Merge
"Merge branch release-2016 into release
-
2
018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Upda
t
e release n
o
t
e
s for 2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
M
a
rk Abraham
Merge branch r
e
l
e
ase-20
1
6 in
t
o
re
l
ease-2018
commit
|
commitdiff
|
tree
2018-03-20
Mar
k
Abraham
Update use of
gp
u
_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Berk Hess
D
i
s
a
llow single simulation with
multisim
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Update use o
f
g
p
u_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark
A
brah
a
m
U
p
d
ate use of gpu_
i
d in
J
enk
i
n
s
commit
|
commitdiff
|
tree
2018-03-20
Mark
Abraham
Add helper fu
n
c
tion to ma
k
e a vect
o
r from an A
r
rayRef
commit
|
commitdiff
|
tree
2018-03-19
Mark
A
braham
Fix
V
SX SIMD w
i
th gcc 8
commit
|
commitdiff
|
tree
2018-03-16
Paul Bauer
Only
f
re
e
topo
l
ogy when allo
c
ated
commit
|
commitdiff
|
tree
2018-03-16
Berk Hess
Co
r
rect PMF si
g
n
error in
AWH b
i
as sharing
commit
|
commitdiff
|
tree
2018-03-14
Berk Hess
Impro
v
e inter-simula
t
ion signaling
commit
|
commitdiff
|
tree
2018-03-14
Mark Abr
a
ham
Make a persisten
t
physical node communi
c
ato
r
commit
|
commitdiff
|
tree
2018-03-14
Berk Hess
Fix
m
drun signalling with A
W
H bias shari
n
g
commit
|
commitdiff
|
tree
2018-03-13
Ber
k
Hess
Add
A
WH fixes to release n
o
t
e
s
commit
|
commitdiff
|
tree
2018-03-13
Szilár
d
Pá
l
l
R
e
qu
i
re OpenCL 1
.
2
commit
|
commitdiff
|
tree
2018-03-13
Berk Hess
Fix AWH e
n
semble checkpoin
t
i
ng
commit
|
commitdiff
|
tree
2018-03-13
Berk Hess
Fix AWH d
e
conv
o
l
u
tion whe
n
s
haring a bias
commit
|
commitdiff
|
tree
2018-03-13
M
a
rk
A
b
raham
In
t
rod
u
ce
c
onstr
a
in_
s
hake
commit
|
commitdiff
|
tree
2018-03-13
Szilárd Páll
F
i
x cla
n
g 6
.
0 with CU
D
A
9
.
0
commit
|
commitdiff
|
tree
2018-03-13
Mark Abraham
Me
r
g
e
"Me
r
ge branch release-2018"
commit
|
commitdiff
|
tree
2018-03-09
B
erk Hes
s
Correct pdb2gmx -missing optio
n
commit
|
commitdiff
|
tree
2018-03-06
Berk
H
ess
Con
v
ert t_filenm to C+
+
commit
|
commitdiff
|
tree
2018-03-06
Mark Abraham
Merg
e
branc
h
r
e
l
ease
-
2018
commit
|
commitdiff
|
tree
2018-03-06
Mark Abrah
a
m
Fixed dvdlam
b
da for SHAKE + FE
commit
|
commitdiff
|
tree
2018-03-05
Szilárd Páll
Add to the co
n
t
r
ibutor section
commit
|
commitdiff
|
tree
2018-03-01
Berk He
s
s
D
etect AMD SMT
topology
commit
|
commitdiff
|
tree
2018-02-28
M
a
rk Abraham
M
o
ved and removed constraint
c
ode
commit
|
commitdiff
|
tree
2018-02-28
Mark Abraham
Reorganized c
o
nstr
a
int code
commit
|
commitdiff
|
tree
2018-02-27
Mark Abraham
Fix GPU utils test
commit
|
commitdiff
|
tree
2018-02-26
P
a
ul Bauer
Chan
g
e
TNG file opening
commit
|
commitdiff
|
tree
2018-02-26
Mark Abraham
Pe
r
mit
def
i
ne
.
m
d
p field
t
o assi
g
n values
commit
|
commitdiff
|
tree
2018-02-26
Ale
k
sei
I
upino
v
A
d
vice u
s
ers on
i
nfinite o
u
tput of TPI
commit
|
commitdiff
|
tree
2018-02-26
Mar
k
Abraham
Or
g
anize f
o
r re
c
ording 2016-era relea
s
e
notes and add
.
.
.
commit
|
commitdiff
|
tree
2018-02-23
Berk Hes
s
Fix md inte
g
rator with Nose-
H
oover
coupli
n
g
commit
|
commitdiff
|
tree
2018-02-21
Mark Abr
a
ham
Enhanced do
c
s of pimpl p
o
inte
r
helper
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Me
r
g
e
b
r
anch re
l
ease-2
0
16
i
nto
rel
e
a
s
e-2018
commit
|
commitdiff
|
tree
2018-02-16
Mark Abrah
a
m
Bumped patc
h
vers
i
on for
next rele
a
s
e
commit
|
commitdiff
|
tree
2018-02-16
Berk H
e
ss
C
orrect mu
l
tisim MPI
barrie
r
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Merge bran
c
h releas
e
-2018 into mas
t
er
commit
|
commitdiff
|
tree
2018-02-16
Mark Abrah
a
m
Vers
i
o
n
2016
.
5
commit
|
commitdiff
|
tree
2018-02-15
M
a
r
k
Abraham
Use struct fo
r
ch
e
ckpoint hea
d
er
c
o
ntents
commit
|
commitdiff
|
tree
2018-02-15
Aleksei Iup
i
nov
Upda
t
e FFTW build
to 3
.
3
.
7
commit
|
commitdiff
|
tree
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