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Test invsixthroot function as intended
2017-05-26
Mark Abr
a
ham
Test invsi
x
t
h
r
o
ot f
u
nc
t
i
on as intended
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Up
d
at
e
d use of gcc-5 specifi
e
rs
commit
|
commitdiff
|
tree
2017-05-14
Justin L
e
m
ku
l
Cl
a
rificatio
n
s to e
d
itconf help te
x
t
.
commit
|
commitdiff
|
tree
2017-05-09
Mar
k
Abraham
Fix formatting of MKL cmake docs
commit
|
commitdiff
|
tree
2017-04-19
Berk Hess
Fix un
u
sed SIMD PME table
kernel
commit
|
commitdiff
|
tree
2017-04-17
Mark
A
braham
Prop
o
se
a po
s
t-s
u
bmit matrix
commit
|
commitdiff
|
tree
2017-03-22
Mar
k
A
b
raham
Ad
d
secti
o
n to
u
ser guide for m
a
naging sim
u
lations
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraham
Bumped vers
i
on to
p
r
e
pa
r
e fo
r
next
p
a
tch r
e
l
e
a
s
e
commit
|
commitdiff
|
tree
2017-03-13
Mark
A
bra
h
am
Ver
s
ion 2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
A
ke Sandgre
n
Fix
t
u
n
e_pme detection
of GPU s
u
pport
commit
|
commitdiff
|
tree
2017-03-13
Ake Sandgren
Fi
x
spa
c
ing
in t
u
n
e
_
p
m
e call
t
o
t
hread-mp
i
mdru
n
commit
|
commitdiff
|
tree
2017-03-09
Szilárd Páll
Fix mdrun
hanging
up
o
n ex
i
t
with sep PME ranks
commit
|
commitdiff
|
tree
2017-03-07
M
ar
k
Abr
a
ham
Fix minor issues in gmx tr
a
j -av -af
commit
|
commitdiff
|
tree
2017-03-04
David van der
Spoel
Remove
s
rogue
p
ri
n
tin
g
to xvg file in gmx mind
i
s
t
commit
|
commitdiff
|
tree
2017-03-04
Mark Abraham
Fixes for xl compilers
13
.
1
.
5 on Power8
commit
|
commitdiff
|
tree
2017-02-15
M
ark Abraham
Merge
branc
h
r
elease-
5
-1 in
t
o rele
a
se-2
0
16
commit
|
commitdiff
|
tree
2017-02-10
Mark
A
braham
Corrected output of gmx do
_
dssp -sc
commit
|
commitdiff
|
tree
2017-02-07
Ved
r
an
Miletić
D
o
c
ument
running Cl
a
n
g
static anal
y
zer manu
a
l
ly
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraha
m
Bumped versio
n
t
o prepare
for
n
ex
t
patch r
e
lease
commit
|
commitdiff
|
tree
2017-02-07
Mark Abrah
a
m
Ver
s
ion 2016
.
2
commit
|
commitdiff
|
tree
2017-02-07
Be
r
k Hess
Add m
d
p option che
c
k
wi
t
h decoupl
e
d modes
commit
|
commitdiff
|
tree
2017-02-05
M
ark
Abrah
a
m
M
erg
e
branch release-5-1 in
t
o r
e
lease-2016
commit
|
commitdiff
|
tree
2017-01-31
Mar
k
Abraham
Me
r
ge branc
h
releas
e
-5
-
1 i
n
to release
-
2016
commit
|
commitdiff
|
tree
2017-01-22
Mark Abraha
m
F
i
xed gmx
r
msf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-20
Berk H
e
ss
Di
s
allow
overwriting of dihedra
l
type 9
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraham
Sto
p
trying to use objdump --reloc on
M
ac
commit
|
commitdiff
|
tree
2017-01-03
Mark A
b
r
aham
M
erge branc
h
r
elease-5-1
i
nto relea
s
e-
2
016
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Correc
t
ed
d
ocumen
t
ati
o
n about ei
g
envalue
h
andl
i
ng
commit
|
commitdiff
|
tree
2016-12-10
Teemu Murt
o
l
a
Build sc
r
ipt
s
for improved release
w
orkf
l
ow
commit
|
commitdiff
|
tree
2016-12-09
Szilárd Páll
Turn off hwloc su
p
port
w
hen s
t
atic lib foun
d
commit
|
commitdiff
|
tree
2016-12-08
T
eem
u
Murtola
Fix possible mem
o
r
y
error wi
t
h long selections
commit
|
commitdiff
|
tree
2016-12-07
T
e
emu Murtola
Fix use of
p
osition variables wit
h
p
lus/m
e
rge
commit
|
commitdiff
|
tree
2016-12-07
M
a
rk Abra
h
am
F
i
x memory
h
andling in gmx
dump of
TNG fil
e
s
commit
|
commitdiff
|
tree
2016-12-05
Mark Abraham
R
e
move
undue narr
o
w
i
ng
of integer in
T
NG re
a
ding
commit
|
commitdiff
|
tree
2016-12-01
Mark
A
b
raha
m
Fi
x
minor trjconv bug
commit
|
commitdiff
|
tree
2016-11-16
Carsten Kutzner
In
c
r
e
ased t
h
e defau
l
t re
s
et step to 1500 in
gmx t
u
ne_pme
commit
|
commitdiff
|
tree
2016-11-08
D
a
n Hor
á
k
Fi
x
x8
6
con
d
itional
commit
|
commitdiff
|
tree
2016-10-28
Mark
A
braham
Bumped versi
o
n to pr
e
pare for next
p
atch releas
e
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraham
V
e
r
s
ion 201
6
.
1
commit
|
commitdiff
|
tree
2016-10-28
Be
r
k Hess
D
L
B can now tur
n
off, whe
n
slower
commit
|
commitdiff
|
tree
2016-10-28
Szi
l
á
r
d Páll
GPU-related ad
d
i
t
ions to th
e
i
nstall/user guide
commit
|
commitdiff
|
tree
2016-10-28
B
e
rk Hess
Fix
D
L
B
t
iming w
i
th CUDA and OpenCL
commit
|
commitdiff
|
tree
2016-10-27
Szilárd
P
áll
M
a
ke -cl-fast-relaxed
-
math de
f
ault
commit
|
commitdiff
|
tree
2016-10-21
Mark
Abraham
Update i
n
stall gu
i
de
commit
|
commitdiff
|
tree
2016-10-18
Mark Abraham
Fix SIMD sugg
e
stion for VMX
commit
|
commitdiff
|
tree
2016-10-12
Berk Hes
s
Fixed pri
n
t bug in gmx wham
commit
|
commitdiff
|
tree
2016-10-11
James
W
.
B
arnett
fix
typo
commit
|
commitdiff
|
tree
2016-10-07
Mark Abraham
Add scrip
t
for Jenkins regressiontest update job
commit
|
commitdiff
|
tree
2016-10-06
Car
l
o Camilloni
Alw
a
ys update mdatom
s
when d
o
ing energy m
i
nimisation
commit
|
commitdiff
|
tree
2016-10-03
Mark A
b
raham
Merge bran
c
h re
l
ease-5-
1
into relea
s
e
-2016
commit
|
commitdiff
|
tree
2016-10-03
M
a
r
k Abraham
Replace us
e
of deprecat
e
d r
e
addir_
r
commit
|
commitdiff
|
tree
2016-09-28
Jochen Hu
b
Fixed bug in gmx wham for
reading pullx files
.
commit
|
commitdiff
|
tree
2016-09-27
David
van der Spoel
Fixed script xpl
o
r2gmx
.
p
l to work with GMXDATA
commit
|
commitdiff
|
tree
2016-09-08
M
a
rk A
b
r
a
ha
m
Merg
e
bra
n
ch
release-5-1 into release-
2
016
commit
|
commitdiff
|
tree
2016-09-08
M
ar
k
Abraham
Bumped patch n
u
mbe
r
to
p
repare for future 5
.
1
.
5
re
l
eas
e
commit
|
commitdiff
|
tree
2016-09-07
Ma
r
k Abraham
V
e
rsi
o
n
5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark
Abr
a
ham
Remove
d
H
I
S1 from
o
plsaa and
charmm definitions
commit
|
commitdiff
|
tree
2016-09-06
Mark Ab
r
aham
Work aro
u
nd
g
libc 2
.
23
with
C
U
D
A
commit
|
commitdiff
|
tree
2016-09-02
Ber
k
Hess
Fix
P
arrin
e
llo-Rahman with
n
stpcouple>
1
commit
|
commitdiff
|
tree
2016-08-30
Berk H
e
ss
Mak
e
vir
i
al reproducible
commit
|
commitdiff
|
tree
2016-08-15
Mark Abraham
F
ixes for
B
G/Q p
l
atfo
r
m files and
install guide
commit
|
commitdiff
|
tree
2016-08-15
Berk H
e
s
s
Reduce FE p
a
ir-
l
ist
memory
u
sage
commit
|
commitdiff
|
tree
2016-08-12
Mark
A
braham
Bump number
t
o prepare fo
r
f
irst patch re
l
e
ase
commit
|
commitdiff
|
tree
2016-08-04
Mark Ab
r
aham
Ve
r
sion 2016
commit
|
commitdiff
|
tree
2016-08-03
Davi
d
van
d
er Spoel
Three
n
ew qu
o
tes
.
commit
|
commitdiff
|
tree
2016-08-03
Vedran Miletić
U
se only l
e
gal
c
haracters in Ope
n
CL cache file
n
a
me
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraham
Improve handling of gmock and gcc6
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraham
Merge
b
r
a
nch release
-
5-
1
in
t
o
re
l
ease-2016
commit
|
commitdiff
|
tree
2016-07-29
David v
a
n d
e
r Spoe
l
Fixes incorrect
c
harges in
OPLS/AA-L f
o
r HI
S
D
a
nd HISE
commit
|
commitdiff
|
tree
2016-07-28
Mark
A
b
r
aham
Add toolchai
n
flags
f
or SSE2 compil
a
tion
commit
|
commitdiff
|
tree
2016-07-21
Mark Abraham
Bumped
p
at
c
h number
to
p
r
e
pare for futur
e
5
.
1
.
4
r
elease
commit
|
commitdiff
|
tree
2016-07-14
Mark Abraham
Fix is
s
u
es w
i
th using i
n
t fo
r
number of steps
commit
|
commitdiff
|
tree
2016-07-13
Mark Abraham
Version 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
Mark Abrah
a
m
Fix trr magic
n
umber readin
g
commit
|
commitdiff
|
tree
2016-07-11
M
a
rk A
b
raham
Fix gmx mdrun -membed -ntmpi -
1
commit
|
commitdiff
|
tree
2016-07-11
Erik Lindahl
Fix mem
b
ed wi
t
h
partial revert
o
f 29943
f
commit
|
commitdiff
|
tree
2016-07-11
Mic
h
ael Shirts
Fix for incorrectly setting expanded ense
m
ble w
h
en
.
.
.
commit
|
commitdiff
|
tree
2016-07-11
Mark
Ab
r
aham
Fix regre
s
siontest download md5sum
commit
|
commitdiff
|
tree
2016-07-09
Mark Ab
r
a
h
am
F
i
r
st 2016 release candida
t
e
commit
|
commitdiff
|
tree
2016-07-09
Erik
L
i
n
dahl
Hardwar
e
d
e
t
ection clean-up and pre/post-proc
e
ssin
g
commit
|
commitdiff
|
tree
2016-07-08
J
ochen H
u
b
U
pdated g_wham for th
e
new pull setup
commit
|
commitdiff
|
tree
2016-07-08
Mark Abr
a
ham
Merge
br
a
nch rel
e
ase-5-1 into
r
elease-2016
commit
|
commitdiff
|
tree
2016-07-08
D
av
i
d van
der
S
poel
Introduce fatal error for too few
frames
i
n
gmx
d
o
s
.
commit
|
commitdiff
|
tree
2016-07-08
M
ark Abraham
Simplify SIM
D
co
m
piler flag co
n
struction
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Add detection for ARMv7 cycle co
u
n
te
r
support
commit
|
commitdiff
|
tree
2016-07-07
Mark Abraham
Move consistency
c
heck for nu
m
ber of thre
a
ds
commit
|
commitdiff
|
tree
2016-07-04
Mark A
b
raham
F
ixes for Power7 big-endian
commit
|
commitdiff
|
tree
2016-07-04
Szilá
r
d Páll
Disable NV
I
DIA JIT cache with OpenC
L
commit
|
commitdiff
|
tree
2016-06-30
Mark Abraha
m
Merge branch rele
a
se
-
5-1 into release-2016
commit
|
commitdiff
|
tree
2016-06-29
Mark Abraham
Refacto
r
syscon
f
checking
commit
|
commitdiff
|
tree
2016-06-29
Mark Abraham
Work around glib
c
2
.
23 w
i
th CUDA
commit
|
commitdiff
|
tree
2016-06-28
Berk Hess
Properly reset CUD
A
application clocks
commit
|
commitdiff
|
tree
2016-06-28
M
a
rk
Abraham
Update to include a gcc 6
.
1 configuration
commit
|
commitdiff
|
tree
2016-06-28
Mark
A
brah
a
m
Fix SIMD configu
r
atio
n
management
commit
|
commitdiff
|
tree
2016-06-27
Ma
r
k Abrah
a
m
Removed unne
c
essary inter-simulation signalling
commit
|
commitdiff
|
tree
2016-06-27
Berk
Hess
Use sysc
o
nf(
_
SC_NPROCESS
O
R
S
_
ONLN)
commit
|
commitdiff
|
tree
2016-06-27
Mark Abraham
Merge bran
c
h
release-
5
-1 into release-201
6
commit
|
commitdiff
|
tree
2016-06-24
Berk Hess
Fix Verl
e
t buf
f
er calculation w
i
th
n
stlist=1
commit
|
commitdiff
|
tree
2016-06-23
Berk Hess
More accu
r
a
t
e
GPU
l
ist split
t
ing
commit
|
commitdiff
|
tree
2016-06-23
Mark A
b
r
aham
Allow
use of ex
t
e
r
nal l
m
fit pack
a
ge
commit
|
commitdiff
|
tree
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