repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Partial conversion of gmx_domdec_t to C++
2018-03-16
Paul
B
a
u
er
Only free t
o
p
o
l
ogy when allocated
commit
|
commitdiff
|
tree
2018-03-16
Berk Hess
Correct PMF sig
n
error i
n
AWH bias sharing
commit
|
commitdiff
|
tree
2018-03-14
Be
r
k Hess
Improve
inter-simulati
o
n sign
a
l
i
ng
commit
|
commitdiff
|
tree
2018-03-14
Mark Abraham
Make a persiste
n
t
phys
i
c
al node
c
ommunicator
commit
|
commitdiff
|
tree
2018-03-14
Berk
Hess
Fix mdru
n
s
i
gna
l
ling
w
ith AWH
b
ia
s
sharing
commit
|
commitdiff
|
tree
2018-03-13
B
e
rk Hess
A
dd AWH fixes to release
not
e
s
commit
|
commitdiff
|
tree
2018-03-13
Szilárd P
á
ll
Require
OpenCL 1
.
2
commit
|
commitdiff
|
tree
2018-03-13
Berk Hes
s
Fix
A
W
H
e
nsemble checkp
o
inting
commit
|
commitdiff
|
tree
2018-03-13
Be
r
k
Hess
Fix AWH deconvolut
i
on wh
e
n
s
haring
a bias
commit
|
commitdiff
|
tree
2018-03-13
Mark A
b
raham
In
t
roduce constrain
_
s
ha
k
e
commit
|
commitdiff
|
tree
2018-03-13
Szi
l
árd Páll
F
ix
c
lang
6
.
0 wi
t
h CUDA 9
.
0
commit
|
commitdiff
|
tree
2018-03-13
M
a
rk
Abraham
Merge "
M
erge branch release
-
2018"
commit
|
commitdiff
|
tree
2018-03-09
Berk Hess
Correct pdb2gmx
-missing o
p
t
ion
commit
|
commitdiff
|
tree
2018-03-06
Berk Hess
Conver
t
t_filenm to
C++
commit
|
commitdiff
|
tree
2018-03-06
Mark A
b
raham
Merge
branch rele
a
se-2018
commit
|
commitdiff
|
tree
2018-03-06
Mark Abra
h
am
F
i
xed dvdl
a
mb
d
a
f
o
r
S
H
A
K
E
+
FE
commit
|
commitdiff
|
tree
2018-03-05
Szilárd Pál
l
Add to th
e
contributor
sec
t
ion
commit
|
commitdiff
|
tree
2018-03-01
Berk Hess
Detect AMD
SMT
t
o
p
o
l
ogy
commit
|
commitdiff
|
tree
2018-02-28
Mar
k
Abraham
Mo
v
ed an
d
r
emove
d
constr
a
int code
commit
|
commitdiff
|
tree
2018-02-28
Mark Abraham
Reorganized constra
i
nt code
commit
|
commitdiff
|
tree
2018-02-27
Mar
k
Abraham
Fix G
P
U uti
l
s test
commit
|
commitdiff
|
tree
2018-02-26
Paul Bauer
Ch
a
nge TN
G
file
o
p
ening
commit
|
commitdiff
|
tree
2018-02-26
Mark Abr
a
ham
P
e
rmit define
.
md
p
field
t
o
a
ssign values
commit
|
commitdiff
|
tree
2018-02-26
A
leksei Iupinov
Advice use
r
s on infinite output of TPI
commit
|
commitdiff
|
tree
2018-02-26
Mark Abra
h
am
Organize for reco
r
ding 2016-era rele
a
s
e notes and add
.
.
.
commit
|
commitdiff
|
tree
2018-02-23
B
e
rk
Hes
s
Fi
x
md i
n
tegr
a
tor with
N
os
e
-Hoover coupling
commit
|
commitdiff
|
tree
2018-02-21
Mark
Ab
r
a
ham
En
h
a
nced docs o
f
pimpl
p
ointer he
l
pe
r
commit
|
commitdiff
|
tree
2018-02-16
M
ark
Abraham
Merge branc
h
r
elea
s
e
-
2
016 i
n
to re
l
ea
s
e-20
1
8
commit
|
commitdiff
|
tree
2018-02-16
Mark Ab
r
a
h
a
m
Bum
p
ed
p
atch v
e
rsion for next r
e
lease
commit
|
commitdiff
|
tree
2018-02-16
Berk Hess
Correct
m
ultisim M
P
I
barri
e
r
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Merg
e
branch releas
e
-2018 into
master
commit
|
commitdiff
|
tree
2018-02-16
Mark Abra
h
am
Version 2016
.
5
commit
|
commitdiff
|
tree
2018-02-15
Mark Abraham
Use
struct fo
r
c
heckpoint header cont
e
n
t
s
commit
|
commitdiff
|
tree
2018-02-15
Aleksei Iupinov
Update F
F
TW build to
3
.
3
.
7
commit
|
commitdiff
|
tree
2018-02-14
Mark
A
braha
m
Remo
v
e read_checkpoint_state
commit
|
commitdiff
|
tree
2018-02-14
Be
r
k
Hess
R
emov
e
suppo
r
t for tpx ve
r
sion
b
efore 58/
g
mx4
.
0
commit
|
commitdiff
|
tree
2018-02-14
Mark
A
b
r
aham
U
s
e std::ve
c
tor
for
checkpoint ou
t
p
u
tfiles
commit
|
commitdiff
|
tree
2018-02-14
Ma
r
k Abrah
a
m
M
erge branch
r
el
e
ase-20
1
6
i
n
to rele
a
se-2018
commit
|
commitdiff
|
tree
2018-02-14
Be
r
k He
s
s
Fix rang
e
bug in add_sele
c
tion_groups in tngio
.
cpp
commit
|
commitdiff
|
tree
2018-02-14
Aleksei Iupi
n
o
v
Replace
t
he remaining EXPECT_DEATH with EXPECT_DEATH_IF_
S
UPP
.
.
.
commit
|
commitdiff
|
tree
2018-02-14
Aleksei Iupinov
Ad
d
De
v
iceBuffe
r
a
s
a typedef f
o
r cl_mem/device
p
onter
commit
|
commitdiff
|
tree
2018-02-14
Szilárd
Páll
Remove barri
e
rs preventing
t
extur
e
reference races
commit
|
commitdiff
|
tree
2018-02-14
Ber
k
Hess
Fix
gr
o
m
p
p
n
et charge ch
e
ck
commit
|
commitdiff
|
tree
2018-02-14
B
erk Hess
F
ix grom
p
p net charge check
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Prepare release
n
ot
e
s for 2
0
1
8
.
1
commit
|
commitdiff
|
tree
2018-02-13
M
a
rk Abra
h
am
Use death
test only when supp
o
r
t
ed
commit
|
commitdiff
|
tree
2018-02-13
Mark Abraham
Separate multisim
from
commrec
commit
|
commitdiff
|
tree
2018-02-12
Mar
k
A
b
raham
Analyse t
h
r
eads on n
o
de before se
t
t
i
n
g
a
ffinities
commit
|
commitdiff
|
tree
2018-02-12
Mark Abraham
Fix reading old
f
o
rce field file
s
commit
|
commitdiff
|
tree
2018-02-09
Mark Abraham
Merge branch release-2018
commit
|
commitdiff
|
tree
2018-02-08
M
ark Abraham
M
erg
e
"Merge branch re
l
ease-20
1
6 into release-2
0
1
8
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merge branch rel
e
a
s
e-2016
into release-2018
commit
|
commitdiff
|
tree
2018-02-08
A
leksei
I
upi
n
ov
E
n
able debug
F
P exceptions without TPI, n
o
t with
TPI
commit
|
commitdiff
|
tree
2018-02-08
Mark
A
b
raham
Merge "Merge branch 'r
e
lease-2018' into
m
aster"
commit
|
commitdiff
|
tree
2018-02-06
Ma
r
k A
b
raham
Pr
e
ve
n
t
l
og fi
l
e
energy average printi
n
g
d
ividin
g
by
.
.
.
commit
|
commitdiff
|
tree
2018-02-02
Alekse
i
Iupinov
Don't print im
p
ossible CUDA ve
r
s
ion number
s
in absence
.
.
.
commit
|
commitdiff
|
tree
2018-02-01
Pa
u
l Bauer
Add in
f
ormatio
n
for n2t file format
commit
|
commitdiff
|
tree
2018-01-27
M
a
rk
A
bra
h
am
Remove unused decl
a
ration
commit
|
commitdiff
|
tree
2018-01-25
Mark
A
braham
Rem
o
ve u
n
used fields
o
f t_
c
o
mmrec
commit
|
commitdiff
|
tree
2018-01-25
Mark Ab
r
aha
m
Reduced i
n
c
lu
d
es of co
m
mon headers in headers
commit
|
commitdiff
|
tree
2018-01-25
M
a
rk Abraham
Re
m
oved mdrun
-multi
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Change mul
t
i-s
i
m te
s
ts to use -multi
d
ir
commit
|
commitdiff
|
tree
2018-01-24
Mark Abra
h
am
Remove g
m
x
_inline
commit
|
commitdiff
|
tree
2018-01-24
Ma
r
k Abraham
Teach include sort
e
r to ig
n
ore cmake
-
t
e
s
t
fi
l
es
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Move Windows icc
config to po
s
t-submit testin
g
commit
|
commitdiff
|
tree
2018-01-24
Mark Abrah
a
m
R
e
p
lace
g
mx
_
bool with boo
l
in bitmask functions
commit
|
commitdiff
|
tree
2018-01-23
M
a
rk Abraham
R
emo
v
e support for impli
c
it solvation
commit
|
commitdiff
|
tree
2018-01-23
Mark
Abraha
m
Remove topology support for i
m
plicit so
l
vatio
n
commit
|
commitdiff
|
tree
2018-01-23
A
l
eksei Iupinov
Test PME C
P
U/G
P
U
with walls and b
o
x
s
c
a
l
ing
commit
|
commitdiff
|
tree
2018-01-23
Alekse
i
I
u
pinov
Wra
p
the PM
E
t
esting loop in
a method for exte
n
sibi
l
ity
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraham
Prelimi
n
ary
cleanup bef
o
r
e rem
o
ving
i
fdef
c
plusplus
commit
|
commitdiff
|
tree
2018-01-19
Aleksei Iupinov
A
dd a death test f
o
r the duplicat
e
inputrec
k
e
ys checking
commit
|
commitdiff
|
tree
2018-01-19
Mark Ab
r
aham
Merg
e
"M
e
rge branch
'
r
e
le
a
se-
2
018' into
ma
s
ter
"
commit
|
commitdiff
|
tree
2018-01-19
Al
e
ksei Iupinov
Rename class
BiasReader
to struc
t
B
i
a
s
OutputS
e
t
u
p
commit
|
commitdiff
|
tree
2018-01-19
Mar
k
Abraham
Add dev-guide docs f
o
r
a
u
t
omatic upda
t
e of r
e
gressiontests
commit
|
commitdiff
|
tree
2018-01-19
A
l
eksei
Iupinov
Mak
e
the referen
c
e data variables local in GetIrTe
s
t
commit
|
commitdiff
|
tree
2018-01-19
Mark Ab
r
aha
m
Fixes for is
s
ues found by clan
g
6
commit
|
commitdiff
|
tree
2018-01-18
M
ark Abraham
Re
m
ov
e
suppor
t
for
B
lueGene
commit
|
commitdiff
|
tree
2018-01-18
Be
r
k He
s
s
Fix COMM
rem
o
val on part of the syste
m
commit
|
commitdiff
|
tree
2018-01-18
Paul Bauer
Add contribution informa
t
ion to webpag
e
commit
|
commitdiff
|
tree
2018-01-17
Aleks
e
i Iupinov
Fix box
sc
a
l
ing in PM
E
mixe
d
mode
commit
|
commitdiff
|
tree
2018-01-17
Berk
Hess
Re-enab
l
e
GPU with walls
and
1
ene
r
g
y group
commit
|
commitdiff
|
tree
2018-01-16
Mar
k
Abraham
M
e
rge "Merge relea
s
e
-
2018 into mast
e
r"
commit
|
commitdiff
|
tree
2018-01-16
Roland Sch
u
lz
Merge re
l
e
ase-2018 int
o
m
aster
commit
|
commitdiff
|
tree
2018-01-16
B
e
r
k Hess
Avoid m
d
run ec
h
oi
n
g "
N
o option -mult
i
"
commit
|
commitdiff
|
tree
2018-01-11
M
a
rk Abraham
B
umped vers
i
on for
nex
t
patch
re
l
ease
commit
|
commitdiff
|
tree
2018-01-11
Mar
k
Abraham
Vers
i
on 2018
commit
|
commitdiff
|
tree
2018-01-11
Mark Abr
a
ham
Annou
n
c
e
in
u
ser log files t
h
at feature
s
are d
e
precated
.
commit
|
commitdiff
|
tree
2018-01-11
Roland S
c
hulz
Fix
GM
X
_ENABL
E
_AVX5
1
2_TESTS be
i
ng internal
commit
|
commitdiff
|
tree
2018-01-10
M
ar
k
Abraham
Fix automated GPU ID
assignment
commit
|
commitdiff
|
tree
2018-01-10
Szilá
r
d Páll
U
ser g
u
ide updates
t
o
GPU se
c
ti
o
n
commit
|
commitdiff
|
tree
2018-01-10
Szilárd Páll
R
e
l
ease notes tweaks
commit
|
commitdiff
|
tree
2018-01-10
M
a
rk Abrah
a
m
A
dd relea
s
e notes
to sou
r
ce re
p
o
commit
|
commitdiff
|
tree
2018-01-10
Erik Lindahl
Im
p
rove pdb2gmx for nonstandard resi
d
ue type
s
commit
|
commitdiff
|
tree
2018-01-10
Szilárd Pál
l
Install
gui
d
e updates
commit
|
commitdiff
|
tree
2018-01-10
S
zilárd Páll
Envi
r
o
nm
e
nt va
r
iable docs maintenance
commit
|
commitdiff
|
tree
2018-01-10
A
l
ek
s
e
i
Iupinov
Do not
p
rint PME counter breakdown if it's e
m
pty
commit
|
commitdiff
|
tree
2018-01-10
Mark Abra
h
am
Handle errone
o
us c
o
mmand
line args better
commit
|
commitdiff
|
tree
2018-01-10
Erik Linda
h
l
Cla
r
ified gmx rmsf do
c
ument
a
t
ion
commit
|
commitdiff
|
tree
2018-01-09
Mark Abraham
Clean up
user g
u
i
d
e for
r
e
le
a
se
commit
|
commitdiff
|
tree
next