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Added missing .mdp file documentation for the enforced rotation module
2017-08-03
C
a
rsten Kutzner
A
dded
m
issing
.
mdp file documentation
f
o
r
t
h
e enf
o
rced
.
.
.
commit
|
commitdiff
|
tree
2017-06-28
Mark Abraham
Fix
specification for gc
c
-6
commit
|
commitdiff
|
tree
2017-06-27
Mark Abra
h
am
Minor improvements
t
o test configs
commit
|
commitdiff
|
tree
2017-05-29
Vedran
Mileti
ć
Standardi
z
e use of |Gromacs
|
in
r
eST
d
ocs
commit
|
commitdiff
|
tree
2017-05-26
Mark
A
bra
h
am
Tes
t
in
v
sixthroot functio
n
as
intended
commit
|
commitdiff
|
tree
2017-05-15
Mark
Abraha
m
Updat
e
d
use of gcc-5
specifiers
commit
|
commitdiff
|
tree
2017-05-14
Justin Lemkul
C
l
a
r
ification
s
to edi
t
conf help
t
ext
.
commit
|
commitdiff
|
tree
2017-05-09
Mark Abrah
a
m
F
ix forma
t
ting of MKL cmake docs
commit
|
commitdiff
|
tree
2017-04-19
Berk Hess
Fix unused SI
M
D PME table kerne
l
commit
|
commitdiff
|
tree
2017-04-17
Mark A
b
ra
h
a
m
Propose a post-submit matrix
commit
|
commitdiff
|
tree
2017-03-22
Mark Abraham
Ad
d
s
ection to
u
ser
gui
d
e
f
or managing simulations
commit
|
commitdiff
|
tree
2017-03-14
Mar
k
Abraham
Bumped
v
er
s
ion to
p
repare for ne
x
t patch release
commit
|
commitdiff
|
tree
2017-03-13
Mark Abrah
a
m
Vers
i
on 2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
A
ke Sand
g
ren
Fix tune_pme detection of GPU support
commit
|
commitdiff
|
tree
2017-03-13
Ake Sandgr
e
n
Fix spac
i
ng in tune_pme cal
l
to
thread-mpi m
d
r
un
commit
|
commitdiff
|
tree
2017-03-09
Szilárd Páll
Fix mdrun hang
i
n
g u
p
on exit with sep
PME ranks
commit
|
commitdiff
|
tree
2017-03-07
Mark Abrah
a
m
Fi
x
mi
n
or issues i
n
gmx traj
-
a
v
-af
commit
|
commitdiff
|
tree
2017-03-04
David van
der Spoe
l
Removes rogu
e
printi
n
g to
x
vg file in
g
mx
m
indist
commit
|
commitdiff
|
tree
2017-03-04
Mark Abraham
F
i
x
es for xl c
o
m
pilers 13
.
1
.
5 on Power8
commit
|
commitdiff
|
tree
2017-02-15
Ma
r
k Ab
r
aham
Me
r
g
e
branch release-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-02-10
Mark A
b
raha
m
Corrected output of
gmx do_dssp -sc
commit
|
commitdiff
|
tree
2017-02-07
Vedran Miletić
Document running C
l
a
n
g st
a
tic analyz
e
r manually
commit
|
commitdiff
|
tree
2017-02-07
Mark
Ab
r
aham
Bumped version to p
r
epare
f
or
n
e
xt patc
h
release
commit
|
commitdiff
|
tree
2017-02-07
M
ark Abraham
Version
201
6
.
2
commit
|
commitdiff
|
tree
2017-02-07
Berk Hess
Add
mdp option c
h
eck with decoupl
e
d modes
commit
|
commitdiff
|
tree
2017-02-05
M
a
rk
Abraham
Merge br
a
nch release-5-1 i
n
to release-2016
commit
|
commitdiff
|
tree
2017-01-31
M
ark A
b
ra
h
am
M
e
rge
branc
h
rele
a
se-5
-
1 into release-201
6
commit
|
commitdiff
|
tree
2017-01-22
Mark Abraham
Fixed gmx rmsf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-20
B
e
rk Hess
Dis
a
llow overwritin
g
o
f
dihedral type 9
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraha
m
St
o
p
t
rying to
use objdump --r
e
loc on Mac
commit
|
commitdiff
|
tree
2017-01-03
Mark
Abraham
Merge branc
h
r
elease-5-1 into release-20
1
6
commit
|
commitdiff
|
tree
2016-12-20
Mark Abra
h
am
Corrected documentati
o
n about eige
n
value handlin
g
commit
|
commitdiff
|
tree
2016-12-10
Teemu Murtola
Build s
c
ript
s
for improved r
e
lease workflow
commit
|
commitdiff
|
tree
2016-12-09
Szilárd
P
áll
Turn off hwloc supp
o
rt when static lib
found
commit
|
commitdiff
|
tree
2016-12-08
Te
e
m
u
M
urtola
Fix pos
s
ible memory error with long selections
commit
|
commitdiff
|
tree
2016-12-07
Teemu Murtola
Fix use of position va
r
iables with plus/mer
g
e
commit
|
commitdiff
|
tree
2016-12-07
Mark Abraham
Fix
m
emory handling in gmx dump of
TNG files
commit
|
commitdiff
|
tree
2016-12-05
Mark Abraham
Remove un
d
ue narrowing of integer in TNG read
i
n
g
commit
|
commitdiff
|
tree
2016-12-01
Mark Abraham
Fix minor
t
rjconv bug
commit
|
commitdiff
|
tree
2016-11-16
Carste
n
Kutzner
I
n
c
reased the default reset step
t
o
1500 in gmx tune_pme
commit
|
commitdiff
|
tree
2016-11-08
Da
n
Horák
Fix x86 conditional
commit
|
commitdiff
|
tree
2016-10-28
M
a
rk
A
brah
a
m
Bumped
v
ersi
o
n to prepare for next patch
release
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraha
m
Version 2016
.
1
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
DLB can
now turn off, when slower
commit
|
commitdiff
|
tree
2016-10-28
Szil
á
rd Páll
GPU
-
related
a
ddi
t
ions to the install/us
e
r guide
commit
|
commitdiff
|
tree
2016-10-28
Berk H
e
s
s
Fix DLB timi
n
g with CUDA and OpenCL
commit
|
commitdiff
|
tree
2016-10-27
Szilárd Páll
Make -cl
-
fast-relaxed-m
a
t
h
def
a
ult
commit
|
commitdiff
|
tree
2016-10-21
Mark
A
b
rah
a
m
Update install guide
commit
|
commitdiff
|
tree
2016-10-18
Mark
A
braham
Fix SIMD suggestion for VMX
commit
|
commitdiff
|
tree
2016-10-12
B
e
rk Hess
Fixe
d
prin
t
b
ug in
gmx
w
h
am
commit
|
commitdiff
|
tree
2016-10-11
Ja
m
es W
.
Barnett
fix
typo
commit
|
commitdiff
|
tree
2016-10-07
Ma
r
k
Abraham
Add script for Jenkins regressionte
s
t update jo
b
commit
|
commitdiff
|
tree
2016-10-06
Carlo Cami
l
loni
Al
w
ays up
d
a
te
mdato
m
s when
doing en
e
rgy minimisation
commit
|
commitdiff
|
tree
2016-10-03
Mark Abr
a
ham
Merge
bran
c
h release-5-1 into release-2
0
16
commit
|
commitdiff
|
tree
2016-10-03
M
ark Ab
r
a
h
a
m
Replace use of deprecated
r
e
addir_r
commit
|
commitdiff
|
tree
2016-09-28
J
o
c
hen
Hub
Fixed bug in
gmx wham for reading pull
x
fi
l
es
.
commit
|
commitdiff
|
tree
2016-09-27
David v
a
n d
e
r S
p
oel
Fixed scr
i
pt xplor2
g
mx
.
pl
t
o work with GMXDATA
commit
|
commitdiff
|
tree
2016-09-08
Mark Abraham
Merge branch release-5-
1
into release-2016
commit
|
commitdiff
|
tree
2016-09-08
M
ark Abraham
Bu
m
ped patch numbe
r
to prepare for future
5
.
1
.
5
r
e
lea
s
e
commit
|
commitdiff
|
tree
2016-09-07
Mar
k
Abrah
a
m
Version 5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Ma
r
k
A
b
r
aham
Removed HI
S
1 f
r
om
op
l
s
a
a and charmm defin
i
tions
commit
|
commitdiff
|
tree
2016-09-06
Mark Abr
a
ham
Work around glibc
2
.
23 with
C
UDA
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
Fix Par
r
ine
l
lo-Ra
h
man wit
h
nstpcouple>1
commit
|
commitdiff
|
tree
2016-08-30
B
e
rk Hess
Make virial
reprod
u
cibl
e
commit
|
commitdiff
|
tree
2016-08-15
Mark Abraham
Fixes
for BG/Q p
l
atfor
m
file
s
and install gui
d
e
commit
|
commitdiff
|
tree
2016-08-15
Berk Hess
Reduce FE pa
i
r-list m
e
mory usa
g
e
commit
|
commitdiff
|
tree
2016-08-12
Mark Abra
h
am
Bump number to prepare for first patch re
l
ea
s
e
commit
|
commitdiff
|
tree
2016-08-04
Mark
A
b
raham
Version 201
6
commit
|
commitdiff
|
tree
2016-08-03
David
v
an der Spoel
Three new quotes
.
commit
|
commitdiff
|
tree
2016-08-03
Vedran M
i
l
etić
Use onl
y
legal characters in OpenCL cache fil
e
name
commit
|
commitdiff
|
tree
2016-07-29
M
a
r
k
A
b
raham
Improve handling o
f
gmock and
g
cc
6
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraham
Merge branc
h
rele
a
se-5-1 into release-2
0
16
commit
|
commitdiff
|
tree
2016-07-29
David
van der
S
p
oel
Fixes incorr
e
ct
charges in OPLS/AA-L fo
r
HI
S
D and HISE
commit
|
commitdiff
|
tree
2016-07-28
M
ark Abr
a
ham
Add toolchain flags
for SSE2 compilation
commit
|
commitdiff
|
tree
2016-07-21
Mark Abraha
m
Bump
e
d p
a
tch n
u
mber to prepare for future 5
.
1
.
4
release
commit
|
commitdiff
|
tree
2016-07-14
Mark Abraha
m
Fix iss
u
es with u
s
ing int for num
b
er of steps
commit
|
commitdiff
|
tree
2016-07-13
Ma
r
k Abraham
Version 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
Mark Abraha
m
Fix trr magic nu
m
ber readin
g
commit
|
commitdiff
|
tree
2016-07-11
M
a
rk Abraham
Fix gmx mdrun -membed -ntmpi -1
commit
|
commitdiff
|
tree
2016-07-11
Erik Linda
h
l
Fix membed with p
a
rti
a
l revert of 29943f
commit
|
commitdiff
|
tree
2016-07-11
Mic
h
a
e
l Sh
i
rts
F
ix
f
or inc
o
rrectl
y
s
e
tt
i
ng expanded
en
s
e
mble when
.
.
.
commit
|
commitdiff
|
tree
2016-07-11
Mark
A
b
raham
Fix
r
e
g
ressiontest download md5s
u
m
commit
|
commitdiff
|
tree
2016-07-09
Mark Abraham
Firs
t
2016 relea
s
e
ca
n
d
idate
commit
|
commitdiff
|
tree
2016-07-09
Erik Lindahl
Hardw
a
re
d
e
tection c
l
ean-up and
pre/post-processing
commit
|
commitdiff
|
tree
2016-07-08
Jochen Hub
Upda
t
ed g_w
h
am for
t
he new p
u
l
l set
u
p
commit
|
commitdiff
|
tree
2016-07-08
Mark Abraham
Mer
g
e
b
r
anch releas
e
-5-1
i
n
to release-
2
0
1
6
commit
|
commitdiff
|
tree
2016-07-08
David va
n
d
e
r Spoe
l
Introduce
f
at
a
l erro
r
f
or too fe
w
fram
e
s in gmx dos
.
commit
|
commitdiff
|
tree
2016-07-08
M
a
rk Abraha
m
Simplify SIMD
com
p
i
l
e
r f
l
ag c
o
nstruction
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Ad
d
detection for ARMv7 cycle
c
ounter support
commit
|
commitdiff
|
tree
2016-07-07
Mark Ab
r
aham
Move co
n
sistency check f
o
r number of threads
commit
|
commitdiff
|
tree
2016-07-04
Mark
A
braham
Fixe
s
for Power
7
big-endian
commit
|
commitdiff
|
tree
2016-07-04
Szilárd Páll
Di
s
able
NVIDIA JIT cache w
i
th Ope
n
CL
commit
|
commitdiff
|
tree
2016-06-30
Mark Abr
a
ham
Me
r
g
e branch
r
elease-5-1 into relea
s
e
-
2
016
commit
|
commitdiff
|
tree
2016-06-29
M
a
rk
A
braha
m
Refactor s
y
sco
n
f checking
commit
|
commitdiff
|
tree
2016-06-29
Mark Abraham
Work around glibc 2
.
23
w
ith CUDA
commit
|
commitdiff
|
tree
2016-06-28
Ber
k
Hess
Pr
o
pe
r
ly rese
t
CUDA application clocks
commit
|
commitdiff
|
tree
2016-06-28
Mar
k
Abraham
Update to includ
e
a gcc 6
.
1 configuration
commit
|
commitdiff
|
tree
2016-06-28
Mark
A
braham
Fix SI
M
D con
f
igura
t
ion management
commit
|
commitdiff
|
tree
2016-06-27
M
a
rk Abraham
Re
m
o
v
ed unnecessary
i
nter-simulation
sig
n
alling
commit
|
commitdiff
|
tree
2016-06-27
Berk Hess
U
s
e sysc
o
nf
(
_SC_
N
PROCESSORS_ONLN)
commit
|
commitdiff
|
tree
next