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Fix thread-MPI rank choice for orientation restraints
2017-11-01
Mark Abraham
F
ix threa
d
-MPI rank choice f
o
r orien
t
ation restraints
commit
|
commitdiff
|
tree
2017-10-20
Mark Abraham
C
larify
d
ocs for Fmax i
n
EM
commit
|
commitdiff
|
tree
2017-09-15
Mar
k
Abraham
Bumped
p
a
tch version for next rel
e
ase
commit
|
commitdiff
|
tree
2017-09-15
Mark
A
br
a
h
a
m
V
ersion 2016
.
4
commit
|
commitdiff
|
tree
2017-09-07
Mark Abraham
Enable
g
r
o
up-scheme SIMD kernels on recent AVX exten
s
ions
commit
|
commitdiff
|
tree
2017-09-05
Mark
A
b
raham
F
ixe
s
for Solar
i
s
commit
|
commitdiff
|
tree
2017-09-03
Mar
k
A
braham
Fix compil
e
r flags fo
r
using MKL
commit
|
commitdiff
|
tree
2017-09-03
Mark Abraham
Merge
b
ranch
release-5-1 into
r
el
e
ase-2016
commit
|
commitdiff
|
tree
2017-08-25
Ma
r
k
Abraham
F
ix f
l
at-bottome
d
position r
e
straints wit
h
mu
l
tiple
.
.
.
commit
|
commitdiff
|
tree
2017-08-21
Mark A
b
raham
Fix c
o
mpilation issue
s
w
ith
A
RM SIMD
commit
|
commitdiff
|
tree
2017-08-15
Mark Abraham
M
e
r
ge
b
ra
n
ch relea
s
e-5-1 into release-
2
016
commit
|
commitdiff
|
tree
2017-08-15
Mark Abraham
Fi
x
value of
Ewald shift
commit
|
commitdiff
|
tree
2017-08-06
Mark
A
braham
Removed unused h
o
s
t-side all
o
cation co
d
e
commit
|
commitdiff
|
tree
2017-06-28
Ma
r
k Abraham
Fix specifi
c
ation for gcc-6
commit
|
commitdiff
|
tree
2017-06-27
Mark Abraham
Minor improvements to test configs
commit
|
commitdiff
|
tree
2017-05-30
Mark Abraham
Fix NVML error
messages
commit
|
commitdiff
|
tree
2017-05-26
Mark Abraha
m
T
e
st invsixthroot fu
n
ction a
s
in
t
end
e
d
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Update
d
use of
g
c
c
-5 specif
i
ers
commit
|
commitdiff
|
tree
2017-05-09
Mark Abrah
a
m
Fix formattin
g
of MKL cmake docs
commit
|
commitdiff
|
tree
2017-04-17
M
ark Abraham
Prop
o
se
a
post-
s
ubmit matr
i
x
commit
|
commitdiff
|
tree
2017-03-29
Mark
Abraham
F
i
x p
a
rameter descriptio
n
for dihedral_
r
est
r
aint
s
commit
|
commitdiff
|
tree
2017-03-22
Mark
A
br
a
ham
A
dd
s
ection t
o
user guide fo
r
managing simu
l
ation
s
commit
|
commitdiff
|
tree
2017-03-19
Mark Abraham
Fix st
r
ing handlin
g
for gc
c
7
commit
|
commitdiff
|
tree
2017-03-14
Mar
k
Abr
a
ham
Bumped v
e
rsion to pr
e
pare for next
patch
r
elease
commit
|
commitdiff
|
tree
2017-03-13
Mark A
b
raham
Version 2016
.
3
commit
|
commitdiff
|
tree
2017-03-07
Mar
k
Abraham
Fix
m
inor iss
u
es in gmx
traj -av
-
af
commit
|
commitdiff
|
tree
2017-03-04
Mark Abraham
F
ixes
for xl compilers 13
.
1
.
5
on Power8
commit
|
commitdiff
|
tree
2017-02-15
Mark Abraham
Merge branch release-5-1 into release-201
6
commit
|
commitdiff
|
tree
2017-02-14
Mar
k
Abraha
m
Fix ha
n
dling of previo
u
s viri
a
ls
commit
|
commitdiff
|
tree
2017-02-10
M
ark Abraham
Cor
r
ected output of gm
x
do_dssp -sc
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Remo
v
e d
o
cs for
u
n
im
p
lemented trjconv -c
l
ustercenter
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Bumped version
t
o prepare
for next patch release
commit
|
commitdiff
|
tree
2017-02-07
M
ark Abr
a
ham
Introd
u
ce
d
sys
t
em preparat
i
on s
e
c
tion to
u
ser g
u
ide
commit
|
commitdiff
|
tree
2017-02-07
Ma
r
k Abr
a
ham
Version 2016
.
2
commit
|
commitdiff
|
tree
2017-02-05
Mark
A
braham
Merge br
a
nch
r
elea
s
e-5-1
i
nto release-2016
commit
|
commitdiff
|
tree
2017-02-02
Mark Abr
a
ham
Cl
a
r
ify use of tau-p and
p
coupltype
commit
|
commitdiff
|
tree
2017-01-31
Mark Ab
r
ah
a
m
M
e
rge branch r
e
lease-5-
1
into release-20
1
6
commit
|
commitdiff
|
tree
2017-01-30
Mark Abraham
Fi
x
mult
i
-domain rer
u
ns
commit
|
commitdiff
|
tree
2017-01-30
Mark
A
br
a
ham
Do
n
'
t
p
r
int inval
i
d pe
r
formance
data
commit
|
commitdiff
|
tree
2017-01-22
Mark A
b
raham
Fixed
g
m
x rmsf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-04
Mark
A
b
r
a
ham
Stop t
r
ying to
u
se obj
d
ump --reloc on Mac
commit
|
commitdiff
|
tree
2017-01-03
Mark Abrah
a
m
Merge bra
n
c
h rele
a
se-5-1 int
o
re
l
ease-2016
commit
|
commitdiff
|
tree
2016-12-20
Ma
r
k Abraha
m
Corrected document
a
tion
a
b
o
u
t eigenvalue han
d
l
i
ng
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Improve bu
i
ld s
y
ste
m
f
o
r plugi
n
support
commit
|
commitdiff
|
tree
2016-12-15
Mark Abraham
H
and
l
e warnin
p
c
orrectly in xpm2p
s
a
n
d
mem
b
ed
commit
|
commitdiff
|
tree
2016-12-14
Mark Abraham
Fix
mis
l
e
ading parallelization doc
s
for gmx wham
commit
|
commitdiff
|
tree
2016-12-09
Mark Abraham
Fix
lo
g
ic of
T
RR reading
commit
|
commitdiff
|
tree
2016-12-07
Mar
k
A
b
raham
F
ix memory
h
andling in gmx
dum
p
of T
N
G files
commit
|
commitdiff
|
tree
2016-12-05
M
ark Ab
r
aham
R
e
move undu
e
narrowing of integer in
T
N
G reading
commit
|
commitdiff
|
tree
2016-12-01
Mark A
b
raham
Fix m
i
nor trj
c
onv bug
commit
|
commitdiff
|
tree
2016-10-28
Mark
Abraham
Bumped vers
i
on
to p
r
epare for next patch rele
a
se
commit
|
commitdiff
|
tree
2016-10-28
Mark Abr
a
ham
V
e
r
s
ion 2016
.
1
commit
|
commitdiff
|
tree
2016-10-21
M
ark Abra
h
am
Update install gui
d
e
commit
|
commitdiff
|
tree
2016-10-18
M
ark Abraham
Fix
S
IMD sugge
s
tion for VMX
commit
|
commitdiff
|
tree
2016-10-11
Mar
k
Abraham
Update fo
r
FFTW 3
.
3
.
5
commit
|
commitdiff
|
tree
2016-10-07
Mar
k
Abra
h
a
m
A
d
d
s
c
ript
fo
r
J
e
nki
n
s regres
s
iontest update job
commit
|
commitdiff
|
tree
2016-10-03
Mark Abraham
Merge branc
h
releas
e
-5-1 into re
l
ease-2016
commit
|
commitdiff
|
tree
2016-10-03
Ma
r
k A
b
raham
Replac
e
use
of deprecated readdir_r
commit
|
commitdiff
|
tree
2016-09-08
Mar
k
Abraham
M
erge branch release-5-1 into
r
elea
s
e-2016
commit
|
commitdiff
|
tree
2016-09-08
Ma
r
k A
b
raham
Bumped p
a
t
ch number to p
r
e
p
are for future 5
.
1
.
5 release
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
V
ersion 5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mar
k
Abraham
Removed H
I
S1 from op
l
saa and char
m
m d
e
finit
i
ons
commit
|
commitdiff
|
tree
2016-09-07
Mark
Abrah
a
m
Fix LYN charges in amber03
commit
|
commitdiff
|
tree
2016-09-07
M
a
rk Abrah
a
m
F
i
x ambe
r
03 HIP ch
a
r
g
e
s
commit
|
commitdiff
|
tree
2016-09-06
Mark Abraham
Work ar
o
und gli
b
c 2
.
23
with CU
D
A
commit
|
commitdiff
|
tree
2016-08-27
Mark Abraham
Stop using gmx
_
fatal in
grompp
commit
|
commitdiff
|
tree
2016-08-15
Mark Abraham
Fixes fo
r
B
G/Q plat
f
orm f
i
les and
i
nstall gu
i
de
commit
|
commitdiff
|
tree
2016-08-12
M
a
rk
A
b
raham
Bum
p
nu
m
be
r
to
prepare for first patch release
commit
|
commitdiff
|
tree
2016-08-04
Mark
Abraham
Version 2016
commit
|
commitdiff
|
tree
2016-07-29
Mark
Abraha
m
Im
p
rove handli
n
g of gmo
c
k and
g
cc6
commit
|
commitdiff
|
tree
2016-07-29
M
a
r
k
A
braha
m
Merge bra
n
ch rele
a
se-5
-
1 int
o
release
-
2
0
16
commit
|
commitdiff
|
tree
2016-07-28
Mark Abraham
Add toolchain
f
lags for SSE2 compilation
commit
|
commitdiff
|
tree
2016-07-21
M
a
rk Abra
h
am
Bumped
patch number to prepare for future 5
.
1
.
4
release
commit
|
commitdiff
|
tree
2016-07-14
Mark
A
bra
h
am
Fix issue
s
with usi
n
g
i
n
t for number of steps
commit
|
commitdiff
|
tree
2016-07-13
Mark Abraham
Ve
r
sion 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
M
a
r
k Abraham
Fix trr ma
g
i
c
numbe
r
re
a
di
n
g
commit
|
commitdiff
|
tree
2016-07-11
Mark A
b
raham
F
ix g
m
x
mdrun -membed -ntmpi -1
commit
|
commitdiff
|
tree
2016-07-11
Mark A
b
raham
Fix regressiontest down
l
oad md5sum
commit
|
commitdiff
|
tree
2016-07-09
Mark
A
braham
First 2016 releas
e
candidat
e
commit
|
commitdiff
|
tree
2016-07-08
Mark Abraha
m
Merge
b
ranch release
-
5-1 in
t
o rel
e
ase-2016
commit
|
commitdiff
|
tree
2016-07-08
Mark Ab
r
aham
Simpli
f
y SIMD co
m
pi
l
e
r
f
lag constructio
n
commit
|
commitdiff
|
tree
2016-07-07
Mark Abrah
a
m
Move
c
o
n
sistency chec
k
for number of threads
commit
|
commitdiff
|
tree
2016-07-07
Ma
r
k Abraham
Fi
x
build if libcuda is fo
u
nd but nvcc is
not
commit
|
commitdiff
|
tree
2016-07-04
Mark
Abrah
a
m
Fixe
s
for
P
ower7 big-endian
commit
|
commitdiff
|
tree
2016-07-01
M
a
r
k
Ab
r
aham
F
ix use of _POSIX_THR
E
AD*
commit
|
commitdiff
|
tree
2016-06-30
Mark Abrah
a
m
Merge br
a
n
c
h
r
e
lease-5-1 into release-2
0
1
6
commit
|
commitdiff
|
tree
2016-06-29
Mark Abraham
Refactor s
y
scon
f
checkin
g
commit
|
commitdiff
|
tree
2016-06-29
Mar
k
Abraham
Work around glibc 2
.
23 wi
t
h CUDA
commit
|
commitdiff
|
tree
2016-06-28
M
a
rk Abraham
Upd
a
te to
i
nclude a g
c
c 6
.
1 c
o
nf
i
gura
t
i
o
n
commit
|
commitdiff
|
tree
2016-06-28
Mark
Abrah
a
m
Fix SIMD
c
onfig
u
rat
i
o
n
ma
n
agement
commit
|
commitdiff
|
tree
2016-06-27
Mark Abraham
Removed unnec
e
ssary inter-simu
l
ation signalling
commit
|
commitdiff
|
tree
2016-06-27
Mark Abraham
M
erge br
a
n
ch release-5-
1
i
n
to release-2016
commit
|
commitdiff
|
tree
2016-06-23
Ma
r
k Abraham
Al
l
ow use of external
l
mfit packa
g
e
commit
|
commitdiff
|
tree
2016-06-23
M
a
rk Abraham
Prevent use of mdrun -maxh -mult
i
commit
|
commitdiff
|
tree
2016-06-22
Ma
r
k Abraha
m
Fix configuration
-
time
c
puinfo code
commit
|
commitdiff
|
tree
2016-06-22
Mark Abra
h
am
Merge
b
r
anch release-5-
1
into
r
e
leas
e
-2016
commit
|
commitdiff
|
tree
2016-06-22
Mark Abraham
Adj
u
st
and docume
n
t
C
++11 c
o
mpiler
t
ests
commit
|
commitdiff
|
tree
2016-06-20
Mark Abr
a
h
a
m
Update
pre-submit matr
i
x conten
t
s
commit
|
commitdiff
|
tree
2016-06-19
Mar
k
Ab
r
aham
Improve docs for
link
i
n
g
std
l
ibc++ needed b
y
i
cc
commit
|
commitdiff
|
tree
2016-06-17
Mark A
b
ra
h
am
M
erge branch release-5-1 into rele
a
se-2016
commit
|
commitdiff
|
tree
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