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Test invsixthroot function as intended
2017-05-26
Mark Abraham
Test invsixthroot function as intended
commit
|
commitdiff
|
tree
2017-05-15
Ma
r
k
Abraham
U
p
dated use of gcc-5 speci
f
iers
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
F
i
x formatting of MKL cmake
d
o
c
s
commit
|
commitdiff
|
tree
2017-04-17
Mark Abraham
P
ropose a pos
t
-sub
m
it matr
i
x
commit
|
commitdiff
|
tree
2017-03-29
Mark Abraham
Fix para
m
et
e
r description for dihedra
l
_
restraints
commit
|
commitdiff
|
tree
2017-03-22
Mark A
b
raham
Add
sectio
n
to u
s
er
g
uide for manag
i
n
g
s
imulations
commit
|
commitdiff
|
tree
2017-03-19
Mark Abraham
Fix string han
d
ling for gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraham
Bumped vers
i
on to
prepare for next patch
release
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Version 2016
.
3
commit
|
commitdiff
|
tree
2017-03-07
Mark
A
braham
Fix minor issu
e
s in
g
mx traj -
a
v -af
commit
|
commitdiff
|
tree
2017-03-04
M
ark Abraham
Fixes for
x
l c
o
mpilers 13
.
1
.
5 on Power
8
commit
|
commitdiff
|
tree
2017-02-15
Mark Abraham
Merge branch release-5-1 into rele
a
se-2016
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraha
m
Fix handling of previous virials
commit
|
commitdiff
|
tree
2017-02-10
Ma
r
k Abraham
Cor
r
ected
o
utput
of gmx do_dssp
-
sc
commit
|
commitdiff
|
tree
2017-02-08
Mar
k
Abraham
Remov
e
docs for unimplemented trjc
o
nv -clustercenter
commit
|
commitdiff
|
tree
2017-02-07
M
a
rk
Abraham
Bumped version to prep
a
re for nex
t
pa
t
ch release
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
I
n
troduced
s
y
st
e
m prepar
a
tion section t
o
u
ser guide
commit
|
commitdiff
|
tree
2017-02-07
M
ark
Abra
h
am
Version
2
016
.
2
commit
|
commitdiff
|
tree
2017-02-05
M
ark Abrah
a
m
Merge b
r
anch release-5-1 into releas
e
-2016
commit
|
commitdiff
|
tree
2017-02-02
Mark
A
braham
Clarify
use
o
f
tau
-
p
a
nd pcoupltyp
e
commit
|
commitdiff
|
tree
2017-01-31
M
a
rk Abr
a
ham
Mer
g
e
branc
h
release-5-1 i
n
t
o
r
e
lease-2016
commit
|
commitdiff
|
tree
2017-01-30
Mar
k
Abraham
Fi
x
multi-domain reruns
commit
|
commitdiff
|
tree
2017-01-30
Mar
k
A
braham
Do
n
't print invalid per
f
ormance data
commit
|
commitdiff
|
tree
2017-01-22
M
ark Ab
r
aham
F
ixed gmx
r
msf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-04
M
a
rk Ab
r
aham
Stop
tr
y
ing to use objdump --
r
e
l
oc on
M
ac
commit
|
commitdiff
|
tree
2017-01-03
Mark A
b
raham
M
e
r
ge branch
r
eleas
e
-
5-
1
int
o
relea
s
e-201
6
commit
|
commitdiff
|
tree
2016-12-20
Mark A
b
raham
Corr
e
cted docume
n
tat
i
on about ei
g
envalu
e
handling
commit
|
commitdiff
|
tree
2016-12-20
M
ark Abr
a
ham
I
m
prove build system for
p
lu
g
in support
commit
|
commitdiff
|
tree
2016-12-15
Mark Abraham
Handle warninp co
r
rectly in xpm2ps an
d
membed
commit
|
commitdiff
|
tree
2016-12-14
Mark Abr
a
ham
Fix misl
e
ading parallel
i
zation docs f
o
r gmx wham
commit
|
commitdiff
|
tree
2016-12-09
M
ark
Abra
h
am
F
i
x
logic of TRR reading
commit
|
commitdiff
|
tree
2016-12-07
Mark Abra
h
am
F
i
x
m
emory
handling in g
m
x dump of TNG
f
i
l
es
commit
|
commitdiff
|
tree
2016-12-05
Mark Abraham
Remove undue narro
w
ing of integ
e
r in TNG reading
commit
|
commitdiff
|
tree
2016-12-01
Mar
k
Ab
r
aham
Fi
x
minor trjconv bug
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraha
m
Bumped version
t
o prepare for next p
a
tch release
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraham
Version 2016
.
1
commit
|
commitdiff
|
tree
2016-10-21
Mark Abraham
Update
insta
l
l
g
uide
commit
|
commitdiff
|
tree
2016-10-18
Mark Abraham
Fix SIMD suggestion fo
r
VMX
commit
|
commitdiff
|
tree
2016-10-11
Mark Abraham
U
p
date for FFTW
3
.
3
.
5
commit
|
commitdiff
|
tree
2016-10-07
Mark
Abraham
Add scri
p
t for Jenkin
s
regr
e
ssiontest update job
commit
|
commitdiff
|
tree
2016-10-03
Mar
k
Abraham
Merge b
r
an
c
h r
e
lease-5-1 in
t
o re
l
ease-2016
commit
|
commitdiff
|
tree
2016-10-03
Mark Abra
h
am
R
e
place
u
s
e of deprecated
re
a
ddir_r
commit
|
commitdiff
|
tree
2016-09-08
Mark Abraha
m
Merge
b
r
a
nch rel
e
ase-5-1
into release-2016
commit
|
commitdiff
|
tree
2016-09-08
Mark A
b
raham
Bum
p
ed pa
t
c
h
nu
m
ber to pr
e
pare for future 5
.
1
.
5 relea
s
e
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraha
m
Versi
o
n 5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mar
k
A
b
raham
Rem
o
ved HIS1
f
rom oplsaa and charmm defin
i
t
ions
commit
|
commitdiff
|
tree
2016-09-07
Mark
A
braham
Fix L
Y
N cha
r
ges in am
b
er03
commit
|
commitdiff
|
tree
2016-09-07
M
a
r
k Ab
r
ah
a
m
Fix amber0
3
HIP charges
commit
|
commitdiff
|
tree
2016-09-06
Mark Abraham
Work around gli
b
c 2
.
2
3 with
CUDA
commit
|
commitdiff
|
tree
2016-08-27
Mark Abraham
Stop using gmx_fatal i
n
gro
m
pp
commit
|
commitdiff
|
tree
2016-08-15
M
a
rk Abraham
Fixes f
o
r BG/Q platform
f
il
e
s and install g
u
ide
commit
|
commitdiff
|
tree
2016-08-12
Mark Abraham
Bump number to p
r
epare f
o
r first patc
h
r
e
l
ease
commit
|
commitdiff
|
tree
2016-08-04
Mark Abraham
Versi
o
n 2016
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraham
Improv
e
handling of gmock and gcc6
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraham
Merge branc
h
relea
s
e-5-1 into
release-2016
commit
|
commitdiff
|
tree
2016-07-28
Mark Abra
h
am
A
d
d toolchain flag
s
for
S
SE2 com
p
il
a
tion
commit
|
commitdiff
|
tree
2016-07-21
Mark Ab
r
a
ham
Bumped patch number
t
o
pre
p
are
f
o
r
fu
t
ure 5
.
1
.
4 release
commit
|
commitdiff
|
tree
2016-07-14
Mar
k
Abraham
Fix issues with using int
f
or nu
m
ber of
s
teps
commit
|
commitdiff
|
tree
2016-07-13
M
a
rk
Abraham
Versi
o
n 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
Mark Abraham
Fix trr magic n
u
m
ber readin
g
commit
|
commitdiff
|
tree
2016-07-11
Ma
r
k
Abraham
Fix gmx mdrun -membed -ntmpi -1
commit
|
commitdiff
|
tree
2016-07-11
Ma
r
k Abrah
a
m
Fix regressiontest dow
n
load md5sum
commit
|
commitdiff
|
tree
2016-07-09
Mark Abr
a
ham
F
irst 2016 release
c
a
n
didate
commit
|
commitdiff
|
tree
2016-07-08
Mark Abr
a
ham
M
e
rge branch r
e
lease-5-1 into rel
e
a
s
e
-
2
016
commit
|
commitdiff
|
tree
2016-07-08
Ma
r
k Abraham
Simp
l
if
y
SI
M
D compiler
f
l
a
g cons
t
ructi
o
n
commit
|
commitdiff
|
tree
2016-07-07
Mark Abr
a
ham
Move c
o
nsistency c
h
ec
k
for
number of threads
commit
|
commitdiff
|
tree
2016-07-07
M
ark
Abraha
m
Fix
b
uil
d
if libcuda
i
s found bu
t
nvcc is
n
ot
commit
|
commitdiff
|
tree
2016-07-04
Mark Abraham
Fixes for Po
w
e
r
7 big-e
n
d
i
an
commit
|
commitdiff
|
tree
2016-07-01
Mark
Abraham
Fix use of
_POSI
X
_THREAD*
commit
|
commitdiff
|
tree
2016-06-30
Mark
A
braham
Merge branch
r
elease-5-
1
into
r
elease-2016
commit
|
commitdiff
|
tree
2016-06-29
Mark Abr
a
h
a
m
Refactor sysconf
c
h
ecki
n
g
commit
|
commitdiff
|
tree
2016-06-29
Mark Abraha
m
Work ar
o
und
g
libc 2
.
23 with CUDA
commit
|
commitdiff
|
tree
2016-06-28
Mar
k
Abraha
m
U
pdate to inc
l
ude a
g
cc
6
.
1
co
n
figur
a
tion
commit
|
commitdiff
|
tree
2016-06-28
M
ar
k
Abraham
Fi
x
SI
M
D
c
onfiguration ma
n
age
m
ent
commit
|
commitdiff
|
tree
2016-06-27
Mark Abraham
Removed unnecessary inter-simulation
s
i
gnalling
commit
|
commitdiff
|
tree
2016-06-27
Mark Abraha
m
M
erge branch release-5-
1
i
n
t
o
rel
e
a
se-
2
0
1
6
commit
|
commitdiff
|
tree
2016-06-23
Mark Abraham
Allow use o
f
exter
n
al lmfit
p
ackage
commit
|
commitdiff
|
tree
2016-06-23
M
ark Abraham
Prevent use of mdrun -maxh -multi
commit
|
commitdiff
|
tree
2016-06-22
M
a
rk A
b
r
a
ham
F
i
x configurat
i
on-time cpuinfo c
o
de
commit
|
commitdiff
|
tree
2016-06-22
Mark
A
b
raham
Merge b
r
a
n
ch
release
-
5-1 into
re
l
ease-2016
commit
|
commitdiff
|
tree
2016-06-22
Ma
r
k Abraham
Adj
u
st and d
o
cument C++11 co
m
piler tests
commit
|
commitdiff
|
tree
2016-06-20
M
a
rk Abraham
Up
d
at
e
pre-s
u
b
m
i
t
m
a
tr
i
x conte
n
ts
commit
|
commitdiff
|
tree
2016-06-19
M
a
r
k Abrah
a
m
Improve docs for linking stdlibc++ neede
d
by icc
commit
|
commitdiff
|
tree
2016-06-17
M
a
rk A
b
raham
M
e
rge branch re
l
ease-5-1 into r
e
lease-2016
commit
|
commitdiff
|
tree
2016-06-17
Mark Abraham
Fix
m
ulti-s
i
m + DD
+
sim
p
le
d
is
t
ance rest
r
a
i
nts
commit
|
commitdiff
|
tree
2016-06-10
Mark Abraham
Find
p
yth
o
n
for
d
ocs build quietly
commit
|
commitdiff
|
tree
2016-06-08
Mark A
b
rah
a
m
Merge b
r
a
n
ch re
l
e
as
e
-5-1 into releas
e
-2016
commit
|
commitdiff
|
tree
2016-06-07
Mark Abrah
a
m
R
e
-add support for linking against
e
xternal TinyXML-2
commit
|
commitdiff
|
tree
2016-06-07
Mark Abraham
Upda
t
e
s
to documentat
i
on
commit
|
commitdiff
|
tree
2016-06-02
Mark Abraham
F
i
x co
m
patibili
t
y wit
h
older CMake
commit
|
commitdiff
|
tree
2016-06-02
Mark Abraham
M
ake m
o
re CMa
k
e variables advanced
commit
|
commitdiff
|
tree
2016-06-02
Mark Ab
r
aham
Ignore
s
tderr when detecti
n
g SIMD
and build in
f
o
commit
|
commitdiff
|
tree
2016-05-31
Mark Abraham
Fix reference t
o
vmdio
.
c to be vmdio
.
cpp
commit
|
commitdiff
|
tree
2016-05-31
Mar
k
A
b
raham
Secon
d
2016 beta rele
a
se
commit
|
commitdiff
|
tree
2016-05-29
Mar
k
A
b
r
aham
Simpl
i
fied and updated OpenCL co
m
pila
t
ion
commit
|
commitdiff
|
tree
2016-05-27
Ma
r
k Abr
a
ham
Fix
reading o
f
b
o
nded tabl
e
s
commit
|
commitdiff
|
tree
2016-05-26
M
ark Abraham
N
e
w quote
commit
|
commitdiff
|
tree
2016-05-12
M
ark A
b
ra
h
am
M
e
rge bran
c
h release-5-1 into r
e
l
e
ase-20
1
6
commit
|
commitdiff
|
tree
2016-05-12
M
ark
Abrah
a
m
GROM
A
CS
2016
b
eta1 release
commit
|
commitdiff
|
tree
2016-05-10
M
a
rk Abraham
Bump cla
n
g static
analyzer to version 3
.
8
commit
|
commitdiff
|
tree
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