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Improved check of if only forces are computed in do_pairs()
2018-03-29
Magnus
L
undborg
Imp
r
ove
d
check of if only forces ar
e
computed in do_pairs()
commit
|
commitdiff
|
tree
2018-03-29
Paul Bauer
Fix cmake Sphinx detecti
o
n for versions >
1
.
6
.
4
commit
|
commitdiff
|
tree
2018-03-29
Szilárd P
á
l
l
Switch CU
D
A 9
.
0/gc
c
5
t
est to
C
U
D
A
9
.
1
/gcc 6
commit
|
commitdiff
|
tree
2018-03-29
Berk Hess
Modula
r
iz
e
pull_coord_w
o
rk_t
commit
|
commitdiff
|
tree
2018-03-28
Mark Abraham
Free more mem
o
r
y
in grompp and mdrun
commit
|
commitdiff
|
tree
2018-03-28
Berk Hes
s
Remove mol
s
fro
m
gmx_mtop_t
commit
|
commitdiff
|
tree
2018-03-21
David van d
e
r
Spoel
Renamed entropy
.
* to thermochemi
s
try
.
*
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraha
m
Update
use of
g
pu
_
id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark Ab
r
a
h
am
A
dd helper function to
ma
k
e a vector from
an ArrayRef
commit
|
commitdiff
|
tree
2018-03-16
Paul Ba
u
er
Only free topol
o
gy
w
hen allocated
commit
|
commitdiff
|
tree
2018-03-14
Ma
r
k
Abr
a
ham
Make a persis
t
ent physical n
o
de c
o
mmu
n
i
cator
commit
|
commitdiff
|
tree
2018-03-13
Szilárd
Páll
R
e
quire Ope
n
CL 1
.
2
commit
|
commitdiff
|
tree
2018-03-13
M
ark Ab
r
a
ham
Introduce constrain_sha
k
e
commit
|
commitdiff
|
tree
2018-03-13
Mark Abrah
a
m
Merg
e
"Merge b
r
anch
rele
a
s
e
-2018"
commit
|
commitdiff
|
tree
2018-03-06
B
er
k
Hess
Convert
t
_filenm to
C++
commit
|
commitdiff
|
tree
2018-03-06
M
ark Abraham
Merge branch release-2018
commit
|
commitdiff
|
tree
2018-03-06
M
ark Abraham
Fixed dvdl
a
mbda
f
or SHAKE +
FE
commit
|
commitdiff
|
tree
2018-03-05
Szilárd
P
áll
Add
to the contributor section
commit
|
commitdiff
|
tree
2018-03-01
Berk
H
ess
Detect
AMD SMT topology
commit
|
commitdiff
|
tree
2018-02-28
M
a
rk Abr
a
ham
Moved and remo
v
ed constraint code
commit
|
commitdiff
|
tree
2018-02-28
Mark Abrah
a
m
Reorganized cons
t
raint code
commit
|
commitdiff
|
tree
2018-02-27
Ma
r
k
A
bra
h
am
Fix GPU util
s
te
s
t
commit
|
commitdiff
|
tree
2018-02-26
Paul Bauer
Change TN
G
fi
l
e opening
commit
|
commitdiff
|
tree
2018-02-26
Mar
k
Abraha
m
Permit define
.
mdp field to assign values
commit
|
commitdiff
|
tree
2018-02-26
Aleksei Iupinov
Advice user
s
on infinit
e
ou
t
put o
f
TPI
commit
|
commitdiff
|
tree
2018-02-26
Mark Abraham
Organ
i
ze for reco
r
ding 2
0
16-era relea
s
e
n
o
tes and add
.
.
.
commit
|
commitdiff
|
tree
2018-02-23
B
erk Hess
Fix md inte
g
rator with
N
os
e
-Hoove
r
c
o
uplin
g
commit
|
commitdiff
|
tree
2018-02-21
Mark Abraham
Enha
n
ced docs of pimpl
p
ointer help
e
r
commit
|
commitdiff
|
tree
2018-02-16
Ma
r
k Abraham
Merge br
a
nch
r
ele
a
se-2016
in
t
o release-2018
commit
|
commitdiff
|
tree
2018-02-16
M
a
rk Abraham
Bumped patch v
e
rsion for nex
t
rel
e
ase
commit
|
commitdiff
|
tree
2018-02-16
Berk Hess
Correc
t
multisim M
P
I
barrier
commit
|
commitdiff
|
tree
2018-02-16
M
ark Abraha
m
Merge branch releas
e
-2
0
1
8
into master
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
V
ersio
n
2016
.
5
commit
|
commitdiff
|
tree
2018-02-15
Mark
A
b
r
aham
U
s
e
s
truct for chec
k
po
i
nt header con
t
ents
commit
|
commitdiff
|
tree
2018-02-15
A
leksei
I
upinov
Update FFTW
b
uild
to
3
.
3
.
7
commit
|
commitdiff
|
tree
2018-02-14
Mark
A
braham
Remove read_checkpoint_
s
tate
commit
|
commitdiff
|
tree
2018-02-14
Berk He
s
s
Re
m
ov
e
suppor
t
f
or tpx
v
ersio
n
befo
r
e
58/gmx4
.
0
commit
|
commitdiff
|
tree
2018-02-14
Mark Abr
a
h
a
m
Use std:
:
ve
c
tor
for
c
heckpoint output
f
iles
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Me
r
ge bran
c
h rel
e
ase
-
2
0
16 into release-2018
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Fix range b
u
g i
n
add_sele
c
tion_grou
p
s
in tngio
.
cp
p
commit
|
commitdiff
|
tree
2018-02-14
Aleksei
Iupinov
R
e
place the
rem
a
i
ning EXPECT_DEATH with EXPECT
_
DEATH_IF_
S
UPP
.
.
.
commit
|
commitdiff
|
tree
2018-02-14
Alek
s
ei Iu
p
inov
Add DeviceBuff
e
r as a type
d
ef for cl_mem/d
e
vice po
n
te
r
commit
|
commitdiff
|
tree
2018-02-14
Sz
i
lárd Páll
R
emove barr
i
ers preventing texture refere
n
ce rac
e
s
commit
|
commitdiff
|
tree
2018-02-14
Berk
Hess
F
ix grompp net charge
c
heck
commit
|
commitdiff
|
tree
2018-02-14
Berk
H
ess
Fi
x
gr
o
mpp ne
t
charge ch
e
c
k
commit
|
commitdiff
|
tree
2018-02-14
Mark Abra
h
a
m
Prepare relea
s
e
notes f
o
r 2018
.
1
commit
|
commitdiff
|
tree
2018-02-13
Mark Abraham
Use death
t
est onl
y
when su
p
ported
commit
|
commitdiff
|
tree
2018-02-13
Mark A
b
raham
Separate mult
i
sim from
c
ommrec
commit
|
commitdiff
|
tree
2018-02-12
Mar
k
Abra
h
am
Analys
e
t
h
re
a
ds on
node befo
r
e setting affinities
commit
|
commitdiff
|
tree
2018-02-12
M
a
rk Abraham
Fi
x
reading old force field files
commit
|
commitdiff
|
tree
2018-02-09
Mark Abraham
Merge b
r
anch relea
s
e-2018
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merg
e
"Merge branch r
e
l
ease-2016 into
release-2018
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mark Abra
h
am
Merge branch release-201
6
into
rel
e
a
se-2018
commit
|
commitdiff
|
tree
2018-02-08
Aleksei
I
u
pin
o
v
Enabl
e
debug
F
P exc
e
pti
o
ns wit
h
out TPI, n
o
t with T
P
I
commit
|
commitdiff
|
tree
2018-02-08
Mark
A
braham
Merge "Merge branch 'release-2
0
18
'
into
m
aster"
commit
|
commitdiff
|
tree
2018-02-06
Mar
k
Abraham
P
r
even
t
log
f
i
le
e
nergy average prin
t
ing dividing
b
y
.
.
.
commit
|
commitdiff
|
tree
2018-02-02
Aleksei Iupi
n
ov
Do
n
'
t print impossible CUDA v
e
rsion nu
m
bers in a
b
sence
.
.
.
commit
|
commitdiff
|
tree
2018-02-01
Paul
B
au
e
r
A
dd inf
o
rma
t
ion f
o
r n2t fil
e
format
commit
|
commitdiff
|
tree
2018-01-27
M
a
rk
Abr
a
ham
Remove unused decl
a
rati
o
n
commit
|
commitdiff
|
tree
2018-01-25
Mark A
b
raham
Remove
u
n
used fields of t_commr
e
c
commit
|
commitdiff
|
tree
2018-01-25
Mar
k
A
b
raham
Re
d
u
c
ed includes
of
c
omm
o
n
h
ead
e
rs
i
n
h
eaders
commit
|
commitdiff
|
tree
2018-01-25
Mark Abraham
Removed
m
drun -multi
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Cha
n
g
e multi
-
s
im tests
to use -multidir
commit
|
commitdiff
|
tree
2018-01-24
Mark Ab
r
aham
R
emove gmx_in
l
ine
commit
|
commitdiff
|
tree
2018-01-24
M
ark Abraham
Teach
i
ncl
u
de sort
e
r to igno
r
e cma
k
e-test fi
l
es
commit
|
commitdiff
|
tree
2018-01-24
Mar
k
Abra
h
am
M
ove Windo
w
s icc
c
onfig t
o
post-submit testi
n
g
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Repl
a
ce
gmx_bool with bool in bitmask functions
commit
|
commitdiff
|
tree
2018-01-23
Mark A
b
raham
R
emove supp
o
rt
f
or im
p
licit solvatio
n
commit
|
commitdiff
|
tree
2018-01-23
Mark Abr
a
ham
Remov
e
topology s
u
pport f
o
r
impl
i
cit
solvation
commit
|
commitdiff
|
tree
2018-01-23
Alekse
i
I
u
pinov
Test PME CPU/GPU with walls and
b
ox
s
caling
commit
|
commitdiff
|
tree
2018-01-23
Aleksei Iup
i
n
o
v
Wrap
th
e
PM
E
testing loop
in a method for ext
e
nsibility
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraham
P
reliminary cleanup before r
e
m
o
v
ing ifd
e
f
c
plusplus
commit
|
commitdiff
|
tree
2018-01-19
Al
e
ksei Iupinov
Add a de
a
th
t
est
f
or the duplicate
inputrec keys
checking
commit
|
commitdiff
|
tree
2018-01-19
Ma
r
k Abraham
Merge "Merge
br
a
nc
h
'release-2018
'
into
master"
commit
|
commitdiff
|
tree
2018-01-19
Aleksei Iup
i
nov
Renam
e
cl
a
ss Bia
s
Reader to struct BiasO
u
tputS
e
tup
commit
|
commitdiff
|
tree
2018-01-19
Mark
A
braham
Add d
e
v-guide d
o
cs for a
u
tomatic upd
a
te of regression
t
ests
commit
|
commitdiff
|
tree
2018-01-19
Al
e
ksei Iupinov
Make the ref
e
rence dat
a
v
a
ri
a
b
l
es lo
c
al in GetIrTest
commit
|
commitdiff
|
tree
2018-01-19
Mark Ab
r
aham
Fixes for
i
ssues
f
ound
b
y clang 6
commit
|
commitdiff
|
tree
2018-01-18
Ma
r
k Abraham
R
em
o
ve
sup
p
o
rt for BlueGene
commit
|
commitdiff
|
tree
2018-01-18
Berk Hess
F
ix COMM re
m
ov
a
l on part of the system
commit
|
commitdiff
|
tree
2018-01-18
Paul Bauer
Add
c
ontribution information to webpage
commit
|
commitdiff
|
tree
2018-01-17
Aleksei Iup
i
no
v
Fi
x
bo
x
s
c
aling in PME mixe
d
mod
e
commit
|
commitdiff
|
tree
2018-01-17
Berk He
s
s
R
e-e
n
able GPU wi
t
h walls and 1 energy grou
p
commit
|
commitdiff
|
tree
2018-01-16
Mark Ab
r
aham
Me
r
ge
"Merge release-2018 into mas
t
e
r"
commit
|
commitdiff
|
tree
2018-01-16
Roland Sc
h
ulz
Merge release-201
8
into ma
s
ter
commit
|
commitdiff
|
tree
2018-01-16
Be
r
k Hess
Avoid mdr
u
n ec
h
o
ing
"No
o
ption -
m
ulti"
commit
|
commitdiff
|
tree
2018-01-11
Mark
A
b
r
aham
Bum
p
ed version for next
p
atc
h
r
el
e
ase
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
Version 2018
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
Ann
o
unce in user
log files that fe
a
tures a
r
e deprecated
.
commit
|
commitdiff
|
tree
2018-01-11
Roland Schulz
Fix GMX_ENABL
E
_AVX
5
12_TEST
S
bein
g
intern
a
l
commit
|
commitdiff
|
tree
2018-01-10
Mark Abra
h
a
m
Fix automate
d
GPU ID ass
i
gnment
commit
|
commitdiff
|
tree
2018-01-10
Szilárd Páll
User guide
updates t
o
GPU section
commit
|
commitdiff
|
tree
2018-01-10
Szilárd Páll
Rele
a
se
n
otes tweaks
commit
|
commitdiff
|
tree
2018-01-10
M
a
rk
Abra
h
am
Add release not
e
s to so
u
rce repo
commit
|
commitdiff
|
tree
2018-01-10
Erik
L
indahl
Impro
v
e
pdb2g
m
x fo
r
nonstanda
r
d residue types
commit
|
commitdiff
|
tree
2018-01-10
Szi
l
árd Páll
Install guide updates
commit
|
commitdiff
|
tree
2018-01-10
S
zilárd Páll
Environment varia
b
le
docs
m
a
intena
n
ce
commit
|
commitdiff
|
tree
2018-01-10
A
leksei
I
upinov
Do not print PME co
u
nter breakdown
i
f it's e
m
pty
commit
|
commitdiff
|
tree
2018-01-10
M
ark Abraham
Han
d
le erroneous command line args better
commit
|
commitdiff
|
tree
2018-01-10
Erik L
i
ndahl
Cl
a
rified gmx rmsf documentati
o
n
commit
|
commitdiff
|
tree
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