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Fixes for Solaris
2017-09-05
Mark Abraham
Fixe
s
for Solaris
commit
|
commitdiff
|
tree
2017-09-03
M
ark Abr
a
ham
Fi
x
comp
i
ler
f
l
a
g
s
for using MKL
commit
|
commitdiff
|
tree
2017-09-03
Ma
r
k
A
braham
Merge branch release-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-08-25
M
ark A
b
raham
Fix flat-bottomed posit
i
on restraint
s
with multip
l
e
.
.
.
commit
|
commitdiff
|
tree
2017-08-21
Mark Abraham
Fix compilation issues with ARM SIMD
commit
|
commitdiff
|
tree
2017-08-18
Vedr
a
n Miletić
Improve th
e
"
files
n
ot present"
e
r
ror message
commit
|
commitdiff
|
tree
2017-08-15
Davi
d
van
d
er Spoe
l
Wor
k
e
d
around mi
s
sing OpenMP implement
a
tion in
o
rire
s
.
commit
|
commitdiff
|
tree
2017-08-15
Mark Abraham
M
e
r
g
e
branch
r
e
lease-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-08-15
Jiri Krau
s
CUD
A
9/V
o
lta support for
t
h
e
nonbonded module
commit
|
commitdiff
|
tree
2017-08-15
Mark Abraha
m
Fix value of
E
wald shift
commit
|
commitdiff
|
tree
2017-08-06
Mark Abraham
Re
m
oved un
u
sed h
o
st-side allocation
code
commit
|
commitdiff
|
tree
2017-08-03
Berk Hess
Add che
c
k for nr of orienta
t
ion restraints
commit
|
commitdiff
|
tree
2017-08-03
Berk Hess
Fix
b
ugs with
orie
n
tation rest
r
a
i
nt
s
commit
|
commitdiff
|
tree
2017-08-03
Cars
t
en K
u
tzner
Ad
d
ed missin
g
.
m
dp file documentation for the e
n
f
orced
.
.
.
commit
|
commitdiff
|
tree
2017-06-28
M
ark Abraham
Fix spe
c
ification for gcc-6
commit
|
commitdiff
|
tree
2017-06-27
Mark Abraham
Minor impro
v
em
e
nts to tes
t
con
f
igs
commit
|
commitdiff
|
tree
2017-06-12
Berk Hes
s
Disable PME tunin
g
with
t
he
group
sche
m
e
commit
|
commitdiff
|
tree
2017-05-29
Ve
d
ran
M
iletić
Stand
a
rdize use o
f
|Gromacs|
in reST d
o
cs
commit
|
commitdiff
|
tree
2017-05-26
Mark Abraham
Test
i
nv
s
i
x
t
hroot
function as intended
commit
|
commitdiff
|
tree
2017-05-15
Mark Abr
a
ha
m
U
pdated use of gcc
-
5
spe
c
i
fiers
commit
|
commitdiff
|
tree
2017-05-14
Justin Lemkul
Clari
f
ication
s
to e
d
i
tconf help text
.
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
F
ix f
o
rmat
t
ing
of MK
L
cmake do
c
s
commit
|
commitdiff
|
tree
2017-04-19
Berk Hess
Fix unused SIMD PME table ker
n
el
commit
|
commitdiff
|
tree
2017-04-17
M
ark
Abraham
P
ropose a
p
ost-s
u
bm
i
t matrix
commit
|
commitdiff
|
tree
2017-03-22
Mark
A
braham
Add sec
t
ion
t
o user guide
f
o
r managing simulatio
n
s
commit
|
commitdiff
|
tree
2017-03-14
M
ark Abraham
Bumped versi
o
n
t
o
p
repare f
o
r next
pa
t
ch release
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
V
e
rsion 2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
Ake Sandgr
e
n
Fi
x
tune_pme
d
etection o
f
GPU su
p
port
commit
|
commitdiff
|
tree
2017-03-13
Ake Sand
g
ren
Fix spacing
in tune_pme
c
a
l
l
to
t
hread-mpi
mdr
u
n
commit
|
commitdiff
|
tree
2017-03-09
Sz
i
lárd Páll
F
i
x
mdrun hanging upon exit wi
t
h sep PME ranks
commit
|
commitdiff
|
tree
2017-03-07
M
ark Abra
h
am
Fix minor
i
ssues in gmx traj -av
-
a
f
commit
|
commitdiff
|
tree
2017-03-04
David van
d
er S
p
oel
Removes rogue prin
t
ing to xvg file in gmx mindist
commit
|
commitdiff
|
tree
2017-03-04
Mark Abra
h
am
F
ixes for
xl compilers 13
.
1
.
5 on
Pow
e
r8
commit
|
commitdiff
|
tree
2017-02-15
Mark
A
bra
h
am
M
e
rge branch release
-
5-1
i
nto release-2
0
16
commit
|
commitdiff
|
tree
2017-02-10
Mark Abraha
m
Corrected
o
utput of gmx
d
o_dssp
-
sc
commit
|
commitdiff
|
tree
2017-02-07
Ved
r
an
M
i
l
e
t
i
ć
D
o
cument running Clang sta
t
ic analyzer manually
commit
|
commitdiff
|
tree
2017-02-07
M
a
rk Abraham
Bumped
ve
r
sio
n
to
p
repare for next patch release
commit
|
commitdiff
|
tree
2017-02-07
Mark A
b
raham
V
e
rsion 2016
.
2
commit
|
commitdiff
|
tree
2017-02-07
Berk Hess
Add
md
p
option check
w
i
t
h
decoupled mo
d
e
s
commit
|
commitdiff
|
tree
2017-02-05
M
a
rk Abraham
Merge branch re
l
ease
-
5-1 into release-2016
commit
|
commitdiff
|
tree
2017-01-31
Mark Abraham
Merge br
a
nch release-5-1 into
r
el
e
a
se-2016
commit
|
commitdiff
|
tree
2017-01-22
Mark
Abra
h
am
Fixed
gmx rmsf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-20
Berk Hess
Di
s
a
llow overw
r
iting of dihe
d
ral type 9
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraham
Stop
tryin
g
to
u
se
o
bjdum
p
--reloc on
Mac
commit
|
commitdiff
|
tree
2017-01-03
M
ark Abraham
Merge branch
r
elease-5-1 into r
e
lease-2016
commit
|
commitdiff
|
tree
2016-12-20
M
a
rk Abraham
Corrected docum
e
ntation about ei
g
envalue hand
l
ing
commit
|
commitdiff
|
tree
2016-12-10
Teemu
Murt
o
la
Build scripts for
improved release wor
k
f
l
ow
commit
|
commitdiff
|
tree
2016-12-09
Szilárd P
á
l
l
Turn off hwloc support w
h
en
static li
b
f
o
und
commit
|
commitdiff
|
tree
2016-12-08
Tee
m
u
Murtola
Fix possible m
e
mory err
o
r
w
ith long
s
elections
commit
|
commitdiff
|
tree
2016-12-07
Tee
m
u
Murtola
Fix
u
se of po
s
itio
n
variables with
p
l
us/
m
erge
commit
|
commitdiff
|
tree
2016-12-07
Mark
Abraham
Fix
m
emory handling in
g
mx dump
o
f TNG fil
e
s
commit
|
commitdiff
|
tree
2016-12-05
Mark Abraham
Remove undue
n
arrowing of integer in TNG
r
eading
commit
|
commitdiff
|
tree
2016-12-01
Mark Abraham
Fix minor trjconv
b
ug
commit
|
commitdiff
|
tree
2016-11-16
C
arsten Kutzner
I
ncre
a
s
ed the default re
s
et step
to 1500 in gmx tune_p
m
e
commit
|
commitdiff
|
tree
2016-11-08
Dan Ho
r
ák
F
ix x86 conditional
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraham
Bumped version to
p
repare
for next patch releas
e
commit
|
commitdiff
|
tree
2016-10-28
Mark Ab
r
aham
Version
201
6
.
1
commit
|
commitdiff
|
tree
2016-10-28
B
er
k
Hess
DLB can now turn off, when s
l
ower
commit
|
commitdiff
|
tree
2016-10-28
S
z
ilárd
P
á
ll
GPU-related additions to
t
he ins
t
all/user guide
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
Fix DLB timin
g
w
i
th CUDA and OpenCL
commit
|
commitdiff
|
tree
2016-10-27
Szilárd
P
ál
l
Make -c
l
-fast-relaxed-mat
h
default
commit
|
commitdiff
|
tree
2016-10-21
Mark Abrah
a
m
Update install
g
ui
d
e
commit
|
commitdiff
|
tree
2016-10-18
Ma
r
k Abraham
Fix SIMD sugge
s
tion f
o
r VMX
commit
|
commitdiff
|
tree
2016-10-12
Be
r
k Hess
Fixed
print bug in gmx wha
m
commit
|
commitdiff
|
tree
2016-10-11
J
ames W
.
Bar
n
ett
fix typo
commit
|
commitdiff
|
tree
2016-10-07
Mark A
b
raham
Add sc
r
ipt for Jenk
i
ns
regressiontest
u
p
da
t
e j
o
b
commit
|
commitdiff
|
tree
2016-10-06
Carlo Camilloni
Always update mdato
m
s when doing
energ
y
minimisation
commit
|
commitdiff
|
tree
2016-10-03
Ma
r
k A
b
r
ah
a
m
Me
r
ge branch
r
ele
a
se-5
-
1
int
o
release
-
2016
commit
|
commitdiff
|
tree
2016-10-03
M
a
rk Abraham
Re
p
lace use of deprecated
r
ead
d
ir_r
commit
|
commitdiff
|
tree
2016-09-28
Jochen Hub
Fixed bug in g
m
x
wham for read
i
n
g pu
l
l
x
f
il
e
s
.
commit
|
commitdiff
|
tree
2016-09-27
David
v
an der Spoel
Fixed script x
p
lor2gmx
.
pl to work with G
M
XDATA
commit
|
commitdiff
|
tree
2016-09-08
Mark Abraham
Merge branch r
e
lease-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-09-08
M
a
rk Abrah
a
m
B
umped patch
numbe
r
to pr
e
pare for
f
u
t
u
re
5
.
1
.
5 release
commit
|
commitdiff
|
tree
2016-09-07
Mark A
b
raham
Version 5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mar
k
A
b
raham
Removed HIS1 fr
o
m oplsaa
and charmm definitions
commit
|
commitdiff
|
tree
2016-09-06
Mark Abraham
Work arou
n
d gl
i
bc
2
.
23 with CUDA
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
F
i
x Parrinello-Ra
h
m
a
n with nstpcoup
l
e>1
commit
|
commitdiff
|
tree
2016-08-30
Berk Hess
Make viri
a
l reproducible
commit
|
commitdiff
|
tree
2016-08-15
Mark Ab
r
aham
F
i
xes for
B
G/Q
platform
f
ile
s
an
d
install
g
ui
d
e
commit
|
commitdiff
|
tree
2016-08-15
Berk He
s
s
Re
d
u
ce
F
E p
a
ir-
l
ist
m
emory usage
commit
|
commitdiff
|
tree
2016-08-12
Mark Abraham
Bump numbe
r
to prepare for fir
s
t patch releas
e
commit
|
commitdiff
|
tree
2016-08-04
Mark Abraham
Version
2016
commit
|
commitdiff
|
tree
2016-08-03
David
v
an der Spo
e
l
Three new quotes
.
commit
|
commitdiff
|
tree
2016-08-03
V
ed
r
an Miletić
Use
only
l
e
g
a
l characters in OpenCL cache filena
m
e
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraham
I
mprove han
d
ling
o
f gmoc
k
and gcc6
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraham
Merge branch release-
5
-1 i
n
to re
l
e
ase-2
0
16
commit
|
commitdiff
|
tree
2016-07-29
David van
der
S
poel
Fixes incorrect cha
r
ges in OPLS
/
AA-L
f
o
r HISD and HISE
commit
|
commitdiff
|
tree
2016-07-28
Mark Abrah
a
m
Add toolchain fl
a
gs fo
r
SS
E
2
compilation
commit
|
commitdiff
|
tree
2016-07-21
Mark Abraha
m
Bump
e
d p
a
tch
n
umber to p
r
ep
a
r
e f
o
r fut
u
re 5
.
1
.
4
relea
s
e
commit
|
commitdiff
|
tree
2016-07-14
Mark Abr
a
ham
Fix
issues with u
s
ing int f
o
r n
u
mber
o
f
steps
commit
|
commitdiff
|
tree
2016-07-13
Mark A
b
ra
h
a
m
Version 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
M
a
r
k Abrah
a
m
Fi
x
trr m
a
gi
c
num
b
er reading
commit
|
commitdiff
|
tree
2016-07-11
Mar
k
Ab
r
aham
Fix
g
mx mdrun -membed -ntmpi -1
commit
|
commitdiff
|
tree
2016-07-11
Erik Li
n
dahl
Fix membed with partial reve
r
t of 29943f
commit
|
commitdiff
|
tree
2016-07-11
M
ichael Shirts
Fix for
inco
r
rectly setting expanded e
n
semble when
.
.
.
commit
|
commitdiff
|
tree
2016-07-11
Mark Abraham
F
i
x regressi
o
ntes
t
download md5sum
commit
|
commitdiff
|
tree
2016-07-09
Mark Abrah
a
m
First 2016 rel
e
ase candidate
commit
|
commitdiff
|
tree
2016-07-09
E
rik L
i
n
d
ahl
Hardware
detect
i
o
n cle
a
n
-
u
p and pr
e
/post-processin
g
commit
|
commitdiff
|
tree
2016-07-08
Jochen
H
ub
Up
d
ated g_w
h
a
m
for t
h
e new pull setup
commit
|
commitdiff
|
tree
2016-07-08
M
ark
Abraham
Merge branch rel
e
ase-5-
1
into
rel
e
ase-201
6
commit
|
commitdiff
|
tree
next