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Remove mols from gmx_mtop_t
2018-03-28
Berk Hess
Re
m
ove mols from
g
mx_mtop_t
commit
|
commitdiff
|
tree
2018-03-21
D
a
vid van der Spoel
Rena
m
ed
e
ntrop
y
.
* to ther
m
ochemist
r
y
.
*
commit
|
commitdiff
|
tree
2018-03-20
M
a
r
k Abraham
U
pdate u
s
e
of gpu_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark Abra
h
a
m
Add hel
p
e
r fu
n
ction to make a v
e
ctor from an ArrayRef
commit
|
commitdiff
|
tree
2018-03-16
Paul Ba
u
er
Only fr
e
e to
p
ology
w
hen
allocated
commit
|
commitdiff
|
tree
2018-03-14
M
ark Abrah
a
m
M
a
ke a pers
i
stent physical
n
ode co
m
municato
r
commit
|
commitdiff
|
tree
2018-03-13
Szilárd Páll
R
equi
r
e OpenCL 1
.
2
commit
|
commitdiff
|
tree
2018-03-13
Ma
r
k Abraham
In
t
roduce const
r
ain_shake
commit
|
commitdiff
|
tree
2018-03-13
Mark A
b
r
a
ham
Merge "Mer
g
e branch releas
e
-2018"
commit
|
commitdiff
|
tree
2018-03-06
Berk
H
ess
Convert t_filenm to
C++
commit
|
commitdiff
|
tree
2018-03-06
Mark
A
braham
Merge br
a
nch release-2018
commit
|
commitdiff
|
tree
2018-03-06
Mark Abraham
Fixed dvdlambda for SHAKE + FE
commit
|
commitdiff
|
tree
2018-03-05
Szilárd
Páll
Add to the c
o
n
tributo
r
sec
t
ion
commit
|
commitdiff
|
tree
2018-03-01
Berk He
s
s
Detect AMD SMT
t
opolog
y
commit
|
commitdiff
|
tree
2018-02-28
Mar
k
Ab
r
aham
M
ove
d
a
n
d removed constraint code
commit
|
commitdiff
|
tree
2018-02-28
Mark
A
braham
R
eorganized constra
i
nt code
commit
|
commitdiff
|
tree
2018-02-27
Mark
Abraham
F
i
x GPU
u
tils test
commit
|
commitdiff
|
tree
2018-02-26
Paul Baue
r
Change
T
NG file ope
n
i
ng
commit
|
commitdiff
|
tree
2018-02-26
Mar
k
Abraham
Permit define
.
mdp fiel
d
to assign values
commit
|
commitdiff
|
tree
2018-02-26
Aleks
e
i Iupinov
Adv
i
ce
u
s
e
rs on infinit
e
output of TPI
commit
|
commitdiff
|
tree
2018-02-26
Mark
A
b
r
aham
O
rga
n
iz
e
for
r
e
co
r
din
g
2016-era re
l
ease notes and
add
.
.
.
commit
|
commitdiff
|
tree
2018-02-23
Berk Hess
Fix md integr
a
tor with Nose-Hoover coup
l
i
ng
commit
|
commitdiff
|
tree
2018-02-21
Mark Abrah
a
m
Enhanced docs
o
f pimpl p
o
inter he
l
per
commit
|
commitdiff
|
tree
2018-02-16
Mark Ab
r
aham
Merge branch rele
a
se-
2
016 into rel
e
a
se-2018
commit
|
commitdiff
|
tree
2018-02-16
Mark
Abraham
Bu
m
ped
pat
c
h ver
s
io
n
for next releas
e
commit
|
commitdiff
|
tree
2018-02-16
Berk H
e
s
s
Correct multisim
M
P
I
b
arri
e
r
commit
|
commitdiff
|
tree
2018-02-16
Mark A
b
raham
Merge
branch release-2018 into m
a
ster
commit
|
commitdiff
|
tree
2018-02-16
Mark Ab
r
aham
Vers
i
on 2016
.
5
commit
|
commitdiff
|
tree
2018-02-15
M
ark
A
braham
Use struct for c
h
e
c
kpoint hea
d
er contents
commit
|
commitdiff
|
tree
2018-02-15
Aleksei
I
upinov
Updat
e
FFTW buil
d
t
o
3
.
3
.
7
commit
|
commitdiff
|
tree
2018-02-14
Mar
k
Abraha
m
Rem
o
v
e
read_checkp
o
int_sta
t
e
commit
|
commitdiff
|
tree
2018-02-14
Berk
Hess
Remove support
f
o
r tpx versi
o
n
before 58/gmx4
.
0
commit
|
commitdiff
|
tree
2018-02-14
M
a
r
k
A
b
r
aham
Use std::vector for checkpoint outputfiles
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Merge
b
ranch releas
e
-2016 into release-
2
018
commit
|
commitdiff
|
tree
2018-02-14
Berk He
s
s
Fix range bug in add_selection_group
s
in tngio
.
cpp
commit
|
commitdiff
|
tree
2018-02-14
Aleksei
Iupinov
Replace the rem
a
i
n
i
n
g
E
X
PECT_DEATH with EXPECT_DEAT
H
_IF_SU
P
P
.
.
.
commit
|
commitdiff
|
tree
2018-02-14
A
l
eksei I
u
pino
v
Add Dev
i
ce
B
uffer
a
s
a
typedef
for cl_mem/device po
n
ter
commit
|
commitdiff
|
tree
2018-02-14
Sz
i
lárd Páll
Remove
b
a
rriers pr
e
venting texture ref
e
rence races
commit
|
commitdiff
|
tree
2018-02-14
Be
r
k Hes
s
F
ix grompp
net charg
e
check
commit
|
commitdiff
|
tree
2018-02-14
B
erk
Hess
Fix grompp net charge check
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Prepare release not
e
s for 2018
.
1
commit
|
commitdiff
|
tree
2018-02-13
Mark Abraham
Use death
t
est
o
nly w
h
en sup
p
orted
commit
|
commitdiff
|
tree
2018-02-13
Mark Abr
a
h
am
Separate m
u
l
t
isi
m
from
commre
c
commit
|
commitdiff
|
tree
2018-02-12
Mark Abraham
Analyse thr
e
a
ds on nod
e
before setting af
f
i
nities
commit
|
commitdiff
|
tree
2018-02-12
M
ark Abrah
a
m
F
ix reading old f
o
rce
f
ield fi
l
es
commit
|
commitdiff
|
tree
2018-02-09
Mark Abraham
Merge branch releas
e
-2
0
18
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merge "Merge branch rele
a
se
-
2016 into release
-
2018
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mar
k
Abraha
m
Merge
b
ra
n
c
h rele
a
se-2016 in
t
o
relea
s
e
-2018
commit
|
commitdiff
|
tree
2018-02-08
Alek
s
e
i
Iupinov
Enable
debug FP exception
s
without T
P
I, not
with TPI
commit
|
commitdiff
|
tree
2018-02-08
M
a
rk Abraham
Merge "Merge branch 'release-201
8
' int
o
master"
commit
|
commitdiff
|
tree
2018-02-06
Ma
r
k Abraham
P
revent log
f
ile ener
g
y aver
a
g
e
pr
i
nt
i
n
g dividing by
.
.
.
commit
|
commitdiff
|
tree
2018-02-02
Alekse
i
Iupinov
D
o
n't pr
i
nt im
p
ossibl
e
CUDA version nu
m
b
e
rs
i
n absenc
e
.
.
.
commit
|
commitdiff
|
tree
2018-02-01
Paul Bauer
Add informatio
n
for n2t file format
commit
|
commitdiff
|
tree
2018-01-27
Mark
A
braham
Remove unus
e
d
d
eclara
t
ion
commit
|
commitdiff
|
tree
2018-01-25
Mark Abraham
Remove u
n
use
d
fields of t_commrec
commit
|
commitdiff
|
tree
2018-01-25
M
a
rk Abraham
Re
d
uced includes
of common h
e
a
d
ers in
h
eaders
commit
|
commitdiff
|
tree
2018-01-25
Mark A
b
r
a
h
am
Remo
v
ed mdrun -multi
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Chang
e
mu
l
ti-sim te
s
ts t
o
use
-
multidir
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Re
m
ov
e
gm
x
_inline
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Tea
c
h inclu
d
e s
o
rter to ignore cmake-test files
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Move Windows
icc
c
o
nfig
t
o
post-submit
t
es
t
ing
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Replace gmx
_
bool with
b
ool in bitmask fun
c
tions
commit
|
commitdiff
|
tree
2018-01-23
Mark
Abraham
Remove support for implici
t
s
o
lvation
commit
|
commitdiff
|
tree
2018-01-23
M
ark Ab
r
aham
Rem
o
ve topology s
u
pport f
o
r implicit solvation
commit
|
commitdiff
|
tree
2018-01-23
Aleksei Iupinov
Test PME
CPU/
G
PU with w
a
l
l
s and box s
c
alin
g
commit
|
commitdiff
|
tree
2018-01-23
Aleks
e
i
Iupinov
W
r
ap the PME testi
n
g
l
oop in a
m
ethod fo
r
e
xte
n
s
ibility
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraham
Pre
l
im
i
nary c
l
eanu
p
before removing
ifdef c
p
luspl
u
s
commit
|
commitdiff
|
tree
2018-01-19
Aleksei Iupi
n
ov
Add a
d
ea
t
h test
for
t
he du
p
licate
i
npu
t
re
c
keys ch
e
c
k
ing
commit
|
commitdiff
|
tree
2018-01-19
Mark
A
braham
Merge "Merge
b
ranch 'r
e
l
ease-2018' into m
a
ster"
commit
|
commitdiff
|
tree
2018-01-19
Aleksei Iupino
v
R
ename class BiasRead
e
r to struct BiasOutputSetup
commit
|
commitdiff
|
tree
2018-01-19
Mark
A
br
a
ham
Add dev-gui
d
e docs for aut
o
matic upda
t
e of regre
s
si
o
n
te
s
ts
commit
|
commitdiff
|
tree
2018-01-19
A
l
eksei Iu
p
i
nov
Make the r
e
feren
c
e data v
a
riables lo
c
al in GetIrTest
commit
|
commitdiff
|
tree
2018-01-19
Mark Abraham
Fixes for issues fo
u
nd by clang 6
commit
|
commitdiff
|
tree
2018-01-18
Mark Abra
h
am
R
e
mo
v
e s
u
pport for BlueGene
commit
|
commitdiff
|
tree
2018-01-18
Ber
k
H
e
ss
Fix COMM remo
v
al
o
n
part of the s
y
stem
commit
|
commitdiff
|
tree
2018-01-18
Paul Bauer
Add c
o
ntribution in
f
ormation to
w
e
b
page
commit
|
commitdiff
|
tree
2018-01-17
Ale
k
sei Iup
i
nov
Fix box scaling
i
n PME
mixed mode
commit
|
commitdiff
|
tree
2018-01-17
Ber
k
H
e
s
s
Re-enable G
P
U with walls and 1 energy group
commit
|
commitdiff
|
tree
2018-01-16
Mark Abr
a
ham
M
e
rge "
M
erge release-2018 into master"
commit
|
commitdiff
|
tree
2018-01-16
Roland S
c
hulz
Merge releas
e
-2
0
1
8
in
t
o master
commit
|
commitdiff
|
tree
2018-01-16
Berk Hess
Avoid mdrun ech
o
in
g
"No o
p
tio
n
-multi"
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
Bumped v
e
rsion for next
patch r
e
lease
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
Version 201
8
commit
|
commitdiff
|
tree
2018-01-11
Ma
r
k A
b
r
aham
An
n
o
u
nc
e
in u
s
e
r
log
files that feat
u
r
e
s
a
re deprecated
.
commit
|
commitdiff
|
tree
2018-01-11
Roland Sc
h
ulz
Fix GMX
_
ENABLE_AVX
5
12_TESTS being int
e
rn
a
l
commit
|
commitdiff
|
tree
2018-01-10
Mark
A
br
a
ham
F
i
x automated GPU ID as
s
ignment
commit
|
commitdiff
|
tree
2018-01-10
Szilárd Páll
User guid
e
updat
e
s
t
o
GPU secti
o
n
commit
|
commitdiff
|
tree
2018-01-10
S
z
ilárd Páll
Release notes t
w
eaks
commit
|
commitdiff
|
tree
2018-01-10
M
a
r
k Ab
r
ah
a
m
Ad
d
re
l
e
a
se n
o
tes to
s
ource repo
commit
|
commitdiff
|
tree
2018-01-10
Erik Linda
h
l
Improve p
d
b2gmx for
n
onst
a
n
dard residue types
commit
|
commitdiff
|
tree
2018-01-10
Szi
l
árd Pál
l
Install guide u
p
date
s
commit
|
commitdiff
|
tree
2018-01-10
Szilárd Páll
Environment
v
ariab
l
e docs maintenance
commit
|
commitdiff
|
tree
2018-01-10
Aleksei Iupinov
D
o
no
t
p
rint
PME counter breakd
o
wn if it
'
s empty
commit
|
commitdiff
|
tree
2018-01-10
Mark Abraham
H
a
ndle e
r
roneous command
l
ine args better
commit
|
commitdiff
|
tree
2018-01-10
Er
i
k Lindahl
Clarifi
e
d
gmx rmsf
d
ocum
e
ntat
i
o
n
commit
|
commitdiff
|
tree
2018-01-09
Mark Abraham
Clea
n
up
user gu
i
d
e for release
commit
|
commitdiff
|
tree
2018-01-09
Ma
r
k Abraham
Merge branch release-201
6
in
t
o release-2018
commit
|
commitdiff
|
tree
2018-01-09
B
e
r
k
Hess
Do not turn on D
L
B at
replica exchange
commit
|
commitdiff
|
tree
2018-01-04
Mark Abraham
Merge branch rel
e
ase-
2
018
commit
|
commitdiff
|
tree
2018-01-04
Erik
L
ind
a
hl
Imple
m
ent changes fo
r
CMake
policy 0068
commit
|
commitdiff
|
tree
next