repo.or.cz
/
gromacs
/
AngularHB.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Fix flat-bottomed position restraints with multiple ranks
2017-08-25
Mark Abraham
F
i
x
flat-
b
ottomed po
s
ition restraints wit
h
multiple
.
.
.
commit
|
commitdiff
|
tree
2017-08-15
Mark Abraham
Fix va
l
ue
o
f Ewald shift
commit
|
commitdiff
|
tree
2017-02-14
Mark
A
braham
Fi
x
h
a
n
d
ling of pre
v
ious virials
commit
|
commitdiff
|
tree
2017-02-02
M
a
rk Abrah
a
m
Clarify
u
se of tau-p and pcoupltype
commit
|
commitdiff
|
tree
2017-01-22
Mark Abraham
Fixed gmx rmsf -q -oq
.
commit
|
commitdiff
|
tree
2016-09-08
Mark Abra
h
am
Bumped pat
c
h number to p
r
epa
r
e for f
u
ture 5
.
1
.
5 relea
s
e
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Version 5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Removed
H
I
S
1
from
opl
s
aa and ch
a
rmm definitions
commit
|
commitdiff
|
tree
2016-09-07
M
a
rk A
b
raham
Fi
x
LYN cha
r
ges in a
m
ber03
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Fix a
m
ber03 HI
P
ch
a
rge
s
commit
|
commitdiff
|
tree
2016-09-06
Mark
A
braham
W
o
rk around
g
li
b
c 2
.
23 with
C
U
DA
commit
|
commitdiff
|
tree
2016-07-21
Mark
Ab
r
aha
m
Bumped p
a
tch numb
e
r
to pre
p
a
re for
futur
e
5
.
1
.
4 release
commit
|
commitdiff
|
tree
2016-07-13
Mark Abr
a
h
am
V
ers
i
on
5
.
1
.
3
commit
|
commitdiff
|
tree
2016-06-23
Mark
A
braha
m
Prevent use of mdrun
-
maxh -multi
commit
|
commitdiff
|
tree
2016-06-17
Mark
A
br
a
h
a
m
Fix
m
ulti-s
i
m
+
DD + s
i
mpl
e
d
istance
r
est
r
aints
commit
|
commitdiff
|
tree
2016-06-02
Mark Abraham
Make
more CMake variables advanced
commit
|
commitdiff
|
tree
2016-06-02
Mark Abrah
a
m
Ignore stderr when de
t
ecting SIMD
and bui
l
d info
commit
|
commitdiff
|
tree
2016-05-27
Mark
Abra
h
a
m
Fix readin
g
of bon
d
ed
t
ables
commit
|
commitdiff
|
tree
2016-05-10
M
ark Abrah
a
m
Minor up
d
ate
t
o sphinx dependency
commit
|
commitdiff
|
tree
2016-05-08
Mark Abra
h
am
Fix constant
s
, units and conv
e
rs
i
on fact
o
rs
commit
|
commitdiff
|
tree
2016-04-19
Mark Ab
r
aham
F
ix mdp label generation
commit
|
commitdiff
|
tree
2016-03-18
Mark
Abraha
m
Wa
r
n about O
p
enMPI 1
.
8
.
6
commit
|
commitdiff
|
tree
2016-03-18
Ma
r
k Abraham
Fix typo in
F
o
u
r
ier dihe
d
ral equation
commit
|
commitdiff
|
tree
2016-03-15
Mark Abraham
M
erge
b
ranch relea
s
e-5-0 i
n
to r
e
leas
e
-5-1
commit
|
commitdiff
|
tree
2016-03-11
M
a
rk Abraham
M
erge branc
h
release-5-0 into release-5-
1
commit
|
commitdiff
|
tree
2016-02-19
M
a
r
k
A
b
r
aha
m
M
a
k
e
bot
h
ftp
a
nd
h
t
tp links for source
d
ownload
commit
|
commitdiff
|
tree
2016-02-18
Mark Abraham
Upd
a
te
d
re
f
e
r
e
nce manual te
x
t
about PME
t
u
nin
g
commit
|
commitdiff
|
tree
2016-02-16
Mark Abraham
Merge
bra
n
ch release-5
-
0 into
release-5-1
commit
|
commitdiff
|
tree
2016-02-14
Mark
A
b
raham
Re-generated eps f
o
r f
i
g
ur
e
4
.
8
commit
|
commitdiff
|
tree
2016-02-08
Ma
r
k
Abr
a
h
a
m
Merge
bran
c
h relea
s
e-5-0
i
nt
o
relea
s
e-5-1
commit
|
commitdiff
|
tree
2016-02-03
M
a
r
k
Abraham
Bumped patch nu
m
b
e
r to prepare for futur
e
5
.
1
.
3 re
l
ease
commit
|
commitdiff
|
tree
2016-02-03
Ma
r
k
A
b
raham
Version 5
.
1
.
2
commit
|
commitdiff
|
tree
2016-02-03
Mark
Abraha
m
F
i
x grompp not war
n
ing when
.
mdp val
u
es
ha
v
e wrong
.
.
.
commit
|
commitdiff
|
tree
2016-02-03
Ma
r
k Abr
a
ham
Mer
g
e releas
e
-5-0 into rel
e
ase-5-1
commit
|
commitdiff
|
tree
2016-02-03
Mark Abraham
Fix dEkin/dl hand
l
ing w
i
th multiple r
a
n
k
s
commit
|
commitdiff
|
tree
2016-01-28
Ma
r
k Abraham
Add
O
penCL source file types to cop
y
right
checker
commit
|
commitdiff
|
tree
2016-01-27
Mark Abraham
Add suggestions for updati
n
g binuti
l
s
commit
|
commitdiff
|
tree
2016-01-26
M
ark Abraham
Fix d
e
fault for GMX
_
USE_NVM
L
commit
|
commitdiff
|
tree
2016-01-24
Ma
r
k Abraham
Fix d
u
pl
i
cate LaTeX equation label
commit
|
commitdiff
|
tree
2016-01-24
Mark Abraham
Updat
e
re
f
erences
to HTML and
o
n
l
i
n
e
docum
e
ntation
commit
|
commitdiff
|
tree
2016-01-13
Mark Abr
a
ham
Allowed NVML support to be toggled
commit
|
commitdiff
|
tree
2016-01-12
Mark Abrah
a
m
M
er
g
e branch r
e
lease
-
5-0 into relea
s
e
-5-1
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraham
Avo
i
d mor
e
C++ bin
d
ings for MPI
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraha
m
Doc
u
ment how pot
e
n
t
ial-switch works
commit
|
commitdiff
|
tree
2016-01-07
M
a
r
k Abra
h
am
S
t
o
p
usin
g
UNDEFINE
D
as na
m
e of a
s
ym
b
ol
commit
|
commitdiff
|
tree
2016-01-07
Mar
k
A
b
raham
Backpor
t
md-vv fixe
s
commit
|
commitdiff
|
tree
2015-12-27
M
a
rk Abraham
Fix som
e
Open
C
L issues
commit
|
commitdiff
|
tree
2015-12-12
Mark Abr
a
ham
R
equi
r
e
N
o
se-Hoover with MT
T
K
commit
|
commitdiff
|
tree
2015-12-11
Mark
Abraham
S
top global communication
d
epending on integrator
commit
|
commitdiff
|
tree
2015-12-08
Mark Abraham
Merge branch 'release-5-0' into
release-5-1
commit
|
commitdiff
|
tree
2015-12-08
Ma
r
k Abraham
F
i
x Trotter integration
commit
|
commitdiff
|
tree
2015-11-24
Mark
A
b
r
a
ham
Fix erro
r
in multi-sim comm
u
nica
t
ion
commit
|
commitdiff
|
tree
2015-11-14
Ma
r
k Abr
a
ham
Fix wal
l
time measure
m
e
n
t wit
h
bgclang
commit
|
commitdiff
|
tree
2015-11-11
Mark Abraham
Merge release-5-0 int
o
rel
e
ase-5-1
commit
|
commitdiff
|
tree
2015-11-10
Mark
A
b
r
aham
Bump pat
c
h version to prepar
e
for 5
.
1
.
2
commit
|
commitdiff
|
tree
2015-11-04
Mark Abraham
Vers
i
on
5
.
1
.
1
commit
|
commitdiff
|
tree
2015-10-28
Mark Abraham
Sup
p
ress warnings when we have OpenCL 2
.
0 support
commit
|
commitdiff
|
tree
2015-10-19
M
a
rk Abr
a
ham
Fix cycle
subcounters
commit
|
commitdiff
|
tree
2015-10-14
Mark
A
braham
Merge r
e
lease-5-0 into
r
elease-5-
1
commit
|
commitdiff
|
tree
2015-10-14
Mark Abrah
a
m
V
er
s
ion b
u
mps after release
commit
|
commitdiff
|
tree
2015-10-14
M
ark Abraham
V
e
r
s
ion 5
.
0
.
7
commit
|
commitdiff
|
tree
2015-10-13
M
a
rk
A
braham
Merge
branch
r
eleas
e
-4-6 into
r
e
l
ease-5-0
commit
|
commitdiff
|
tree
2015-10-07
Mark Abraham
Fixed FFTW detection statu
s
messag
e
loca
t
io
n
commit
|
commitdiff
|
tree
2015-10-05
Mark
A
b
r
aham
Merge
release-5-0 into release-5-1
commit
|
commitdiff
|
tree
2015-10-03
Mark Abraham
Fix
F
indFFTW be
h
avio
u
r
commit
|
commitdiff
|
tree
2015-10-03
M
a
rk Abraham
Fix
md
r
un -nb
a
uto -
r
erun wi
t
h
GPU and energ
y
gr
o
ups
commit
|
commitdiff
|
tree
2015-09-26
M
a
rk Abraha
m
Fix reac
t
ion-
f
ie
l
d warning message
commit
|
commitdiff
|
tree
2015-09-06
Mark Abrah
a
m
Add GROMACS 5 paper to paper
lists
commit
|
commitdiff
|
tree
2015-08-19
Mark Abrah
a
m
Harden FindS
p
hinx
.
cm
a
ke
commit
|
commitdiff
|
tree
2015-08-14
Mark
A
braham
Bump
p
atch version
t
o prepare for 5
.
1
.
1
commit
|
commitdiff
|
tree
2015-08-14
Mark
Abraham
Version 5
.
1
commit
|
commitdiff
|
tree
2015-08-13
Mark Abraham
M
a
ke it easie
r
to find selection help
commit
|
commitdiff
|
tree
2015-08-13
Mark Abraham
M
a
k
e
it easi
e
r to fin
d
sel
e
ction help
commit
|
commitdiff
|
tree
2015-08-13
M
a
r
k Ab
r
aham
Re-
e
nable mu
l
ti-GPU
support in Open
C
L fo
r
thread MPI
commit
|
commitdiff
|
tree
2015-08-13
Mark Abraham
Documen
t
a
t
ion f
i
x
es
commit
|
commitdiff
|
tree
2015-08-13
Mark Abr
a
ham
Avoid
FP ex
c
eption
w
ith empty
.
mdp file
commit
|
commitdiff
|
tree
2015-08-12
Mar
k
Abraham
A
d
d
doc
u
mentatio
n
for energyg
r
ps with GPU
s
commit
|
commitdiff
|
tree
2015-08-12
Mark Abraham
A
dd to autho
r
list
s
commit
|
commitdiff
|
tree
2015-08-11
M
a
rk Abraham
Abo
r
t
if PME tuning is active and coun
t
ers reset
commit
|
commitdiff
|
tree
2015-08-10
M
ark A
b
raham
Require tune
_
pme to take -mdrun parameter
commit
|
commitdiff
|
tree
2015-08-08
Mark
A
br
a
h
am
M
e
rge branch rel
e
ase-5-
0
into release-5
-
1
commit
|
commitdiff
|
tree
2015-08-08
M
a
rk Abr
a
ham
Fi
x
docs of ftype
s
of
dihedrals
commit
|
commitdiff
|
tree
2015-08-06
M
a
rk Abraham
Fix F
i
n
dNVML
.
cmak
e
commit
|
commitdiff
|
tree
2015-08-06
Mark Abraham
Fi
x
thread-affinity ch
e
cking
commit
|
commitdiff
|
tree
2015-08-05
Mark Abra
h
am
Fix em dash in ne
w
refe
r
ence
commit
|
commitdiff
|
tree
2015-08-04
M
a
rk Abraham
Merge
rele
a
se-5-0 into r
e
lease-5-1
commit
|
commitdiff
|
tree
2015-08-03
M
a
rk Abraha
m
F
ix
u
se of wrongly-named GCC minor-v
e
rsio
n
vari
a
bl
e
commit
|
commitdiff
|
tree
2015-08-03
Mark Abraham
Fix po
s
sible l
i
n
king
o
f libxml2
t
o
zlib
commit
|
commitdiff
|
tree
2015-07-26
Mar
k
Abraham
Merge branch relea
s
e-5-0 into release-5-1
commit
|
commitdiff
|
tree
2015-07-26
M
ark Abraham
S
top
m
drun printing potential
l
y undefined value
commit
|
commitdiff
|
tree
2015-07-26
Mark Ab
r
aham
Version bum
p
s after new release
commit
|
commitdiff
|
tree
2015-07-24
Mark
A
braham
Version 5
.
0
.
6
commit
|
commitdiff
|
tree
2015-07-19
Mark
Abra
h
am
Updat
e
advice
about gro
m
pp
-t
commit
|
commitdiff
|
tree
2015-07-08
Mark Ab
r
aham
Give
b
TypePerturbed
a val
i
d
init
i
al value
commit
|
commitdiff
|
tree
2015-07-08
Mark Abra
h
am
Fix grompp
.
edr
I
O estimate for
free-energy calcs
commit
|
commitdiff
|
tree
2015-07-06
Mark Abraham
First 5
.
1
r
e
l
ease ca
n
didate
commit
|
commitdiff
|
tree
2015-07-03
Ma
r
k Abrah
a
m
Fix
Thr
e
a
d
MP
I
G
PU a
s
s
u
mptions
commit
|
commitdiff
|
tree
2015-06-30
Mark Abraham
Document how to add and u
s
e NV
M
L support
commit
|
commitdiff
|
tree
2015-06-30
M
ark Ab
r
aham
Avoid GPU
da
t
a
race
a
ls
o
with OpenCL
commit
|
commitdiff
|
tree
2015-06-30
Mark Abraham
A
d
d sup
p
o
rt for flushing WDDM
q
ue
u
e
commit
|
commitdiff
|
tree
next