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Enable group-scheme SIMD kernels on recent AVX extensions
2017-09-07
Mark Abraham
Enable group-scheme SIMD kernels on rec
e
nt AVX extensions
commit
|
commitdiff
|
tree
2017-09-05
Mark A
b
r
aham
Fixes for Solaris
commit
|
commitdiff
|
tree
2017-09-03
Mark Abr
a
h
a
m
Fix compiler fl
a
gs for using
MKL
commit
|
commitdiff
|
tree
2017-09-03
Mark A
b
rah
a
m
Mer
g
e branch r
e
lease
-
5
-
1 into
r
elease-20
1
6
commit
|
commitdiff
|
tree
2017-08-25
Mark Abraham
Fix flat-bottomed po
s
ition re
s
t
r
aints
w
i
th mul
t
iple
.
.
.
commit
|
commitdiff
|
tree
2017-08-21
Ma
r
k Abr
a
ham
Fix compil
a
tion issues with ARM SIMD
commit
|
commitdiff
|
tree
2017-08-15
Mark Abrah
a
m
M
e
r
g
e
branch release-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-08-15
M
ark Abraham
Fix
value
o
f Ewald shif
t
commit
|
commitdiff
|
tree
2017-08-06
Mark Ab
r
aha
m
R
emoved unused host-side allocati
o
n
c
od
e
commit
|
commitdiff
|
tree
2017-06-28
Mark Abrah
a
m
F
i
x spe
c
ification for
gcc-6
commit
|
commitdiff
|
tree
2017-06-27
M
ark Abraham
Minor improvements
t
o
t
est
c
onfigs
commit
|
commitdiff
|
tree
2017-05-30
M
a
rk Abraham
Fix NVML
error
m
essage
s
commit
|
commitdiff
|
tree
2017-05-26
Mark Abraham
Test invsi
x
throot function as intended
commit
|
commitdiff
|
tree
2017-05-15
M
a
rk A
b
raham
Updated use of gcc-5
s
pecifiers
commit
|
commitdiff
|
tree
2017-05-09
Mark A
b
raham
Fix formatting of MKL cmake doc
s
commit
|
commitdiff
|
tree
2017-04-17
M
a
rk Abraha
m
P
r
opose
a post-submit matr
i
x
commit
|
commitdiff
|
tree
2017-03-29
Mark Abraham
F
i
x parameter descripti
o
n f
o
r
d
ihed
r
al_
r
estraints
commit
|
commitdiff
|
tree
2017-03-22
M
a
rk Ab
r
a
h
am
Add section to user guide for ma
n
aging si
m
ulations
commit
|
commitdiff
|
tree
2017-03-19
Mark
Abraham
F
i
x string hand
l
ing
for gcc
7
commit
|
commitdiff
|
tree
2017-03-14
Mark
A
braham
B
umped v
e
rsion to prepare for next patch
r
elease
commit
|
commitdiff
|
tree
2017-03-13
Mark Abra
h
am
V
ersion 2016
.
3
commit
|
commitdiff
|
tree
2017-03-07
Mark Abraham
Fix min
o
r issues in gmx tra
j
-av -af
commit
|
commitdiff
|
tree
2017-03-04
Mark Ab
r
aham
Fixes for xl compilers 13
.
1
.
5
o
n Power8
commit
|
commitdiff
|
tree
2017-02-15
Mark Abraham
Merge branch r
e
lease-5
-
1
into release-2016
commit
|
commitdiff
|
tree
2017-02-14
M
a
rk Abr
a
h
a
m
F
i
x
h
andling of previous viri
a
ls
commit
|
commitdiff
|
tree
2017-02-10
Mark A
b
rah
a
m
Co
r
rected outp
u
t of gmx do_dssp
-sc
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Re
m
ove docs for unimplemen
t
e
d trjconv
-
clusterc
e
nter
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
B
u
mped version to
p
repare
f
or next patch release
commit
|
commitdiff
|
tree
2017-02-07
Mar
k
Ab
r
aham
Introdu
c
ed
s
ystem
p
reparati
o
n
s
e
c
t
ion to use
r
gui
d
e
commit
|
commitdiff
|
tree
2017-02-07
M
a
r
k Abraham
Version 2016
.
2
commit
|
commitdiff
|
tree
2017-02-05
M
a
r
k
A
b
raham
Merge br
a
nch
r
ele
a
s
e-
5
-1
into release-2016
commit
|
commitdiff
|
tree
2017-02-02
Mar
k
Abr
a
ham
C
larify use of t
a
u-p and
p
co
u
pltype
commit
|
commitdiff
|
tree
2017-01-31
Mark Abr
a
ham
Mer
g
e
branch r
e
lease-5-1 in
t
o release-2016
commit
|
commitdiff
|
tree
2017-01-30
Mark Abraham
Fix multi-doma
i
n reruns
commit
|
commitdiff
|
tree
2017-01-30
M
a
r
k
Abrah
a
m
Don
'
t p
r
i
nt inval
i
d performance data
commit
|
commitdiff
|
tree
2017-01-22
Ma
r
k Abraham
Fi
x
ed gm
x
rmsf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-04
Mark A
b
raham
Stop tr
y
ing to use objdump --reloc on Mac
commit
|
commitdiff
|
tree
2017-01-03
M
a
rk A
b
r
a
ham
Mer
g
e branch release-5-1
i
n
to
release-20
1
6
commit
|
commitdiff
|
tree
2016-12-20
Mark A
b
raham
Corre
c
t
ed
d
ocum
e
n
t
ation about eigen
v
al
u
e handling
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Improv
e
build
s
y
st
e
m
f
or plugin support
commit
|
commitdiff
|
tree
2016-12-15
Mark Abraham
Handle warninp co
r
rectly i
n
xpm2p
s
and mem
b
ed
commit
|
commitdiff
|
tree
2016-12-14
Mark Ab
r
aham
F
ix m
i
sleadi
n
g parallelization d
o
cs
f
or gmx w
h
am
commit
|
commitdiff
|
tree
2016-12-09
Mark Abr
a
ham
Fix logi
c
of TR
R
r
e
ading
commit
|
commitdiff
|
tree
2016-12-07
Ma
r
k A
b
raham
F
i
x
memory handling in gmx du
m
p of TNG
f
iles
commit
|
commitdiff
|
tree
2016-12-05
Mar
k
Abraham
Remove undue narrowing of integer in TNG r
e
a
d
ing
commit
|
commitdiff
|
tree
2016-12-01
Mark Abrah
a
m
Fix minor trjconv bug
commit
|
commitdiff
|
tree
2016-10-28
Mark
A
braham
Bumped v
e
r
s
ion to prepare for next patch
release
commit
|
commitdiff
|
tree
2016-10-28
Mark Abra
h
am
Version
2
016
.
1
commit
|
commitdiff
|
tree
2016-10-21
Mark Abraham
Updat
e
install guide
commit
|
commitdiff
|
tree
2016-10-18
M
a
r
k
A
b
r
aham
Fix SIMD
s
u
g
g
estion
f
o
r
VMX
commit
|
commitdiff
|
tree
2016-10-11
Mar
k
A
braham
Upda
t
e for FFTW 3
.
3
.
5
commit
|
commitdiff
|
tree
2016-10-07
Ma
r
k
Abra
h
am
Add script
f
or J
e
nkins
r
e
g
ressio
n
te
s
t upda
t
e
j
ob
commit
|
commitdiff
|
tree
2016-10-03
Mark Abraham
Merge branch
r
elease-5-1 in
t
o release-2016
commit
|
commitdiff
|
tree
2016-10-03
Mark Abra
h
a
m
Repl
a
ce
u
se of deprec
a
ted readdir_r
commit
|
commitdiff
|
tree
2016-09-08
M
ar
k
Ab
r
a
ham
M
e
rge br
a
nc
h
release-5-1 into release-
2
016
commit
|
commitdiff
|
tree
2016-09-08
Ma
r
k Abraham
B
umped patch number to prepare for future 5
.
1
.
5 release
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Ve
r
sion 5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Removed
HIS1 f
r
o
m op
l
saa
a
nd charmm d
e
f
inition
s
commit
|
commitdiff
|
tree
2016-09-07
Mark
A
braham
Fi
x
LYN charg
e
s in amber03
commit
|
commitdiff
|
tree
2016-09-07
Ma
r
k Abraham
Fi
x
amber03 HIP charge
s
commit
|
commitdiff
|
tree
2016-09-06
Mark Abr
a
ham
W
o
rk around g
l
ibc 2
.
23
w
ith CUDA
commit
|
commitdiff
|
tree
2016-08-27
Mark Abraham
Sto
p
usi
n
g gmx_fatal i
n
grompp
commit
|
commitdiff
|
tree
2016-08-15
Mark A
b
rah
a
m
Fixes f
o
r BG/Q
pl
a
t
f
orm files an
d
install guide
commit
|
commitdiff
|
tree
2016-08-12
Mark Abraham
Bump number to
p
repare for firs
t
patch rel
e
as
e
commit
|
commitdiff
|
tree
2016-08-04
Mark Abra
h
am
Version 2016
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraham
Impro
v
e h
a
n
dling of
g
mock and gcc6
commit
|
commitdiff
|
tree
2016-07-29
Mark Ab
r
aham
Merge bran
c
h
release-5-1
i
n
to r
e
lease-2
0
16
commit
|
commitdiff
|
tree
2016-07-28
Mark Abraham
A
dd
toolchain flags for SSE2 compil
a
tion
commit
|
commitdiff
|
tree
2016-07-21
Mark
A
braham
Bump
e
d p
a
t
c
h
n
umbe
r
to
p
rep
a
re
f
or future 5
.
1
.
4
r
elease
commit
|
commitdiff
|
tree
2016-07-14
Mark
Abr
a
ha
m
Fix issues with u
s
ing i
n
t for
n
umber of steps
commit
|
commitdiff
|
tree
2016-07-13
Mark Abraham
Vers
i
on 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
Mark Abraham
Fix trr
magic n
u
mb
e
r reading
commit
|
commitdiff
|
tree
2016-07-11
Mark
A
br
a
ham
Fix gmx mdr
u
n -membed -nt
m
pi
-1
commit
|
commitdiff
|
tree
2016-07-11
Mark Abraham
F
i
x
regressiontest download md5sum
commit
|
commitdiff
|
tree
2016-07-09
Mark Abraham
First 2016 release candi
d
a
t
e
commit
|
commitdiff
|
tree
2016-07-08
Mark Abrah
a
m
M
erge
b
r
a
nch release-5-1 int
o
release-2016
commit
|
commitdiff
|
tree
2016-07-08
Mark
A
braham
Simplif
y
S
IMD compiler
flag
c
onst
r
u
ction
commit
|
commitdiff
|
tree
2016-07-07
Mark
A
braham
Move c
o
nsist
e
ncy ch
e
ck
f
o
r number of
t
hre
a
ds
commit
|
commitdiff
|
tree
2016-07-07
Mar
k
Abraham
Fix build if l
i
bcu
d
a is f
o
und but
nvcc
i
s not
commit
|
commitdiff
|
tree
2016-07-04
Mar
k
Abrah
a
m
F
i
xes f
o
r
Power7
b
ig-endian
commit
|
commitdiff
|
tree
2016-07-01
Mark
A
braha
m
Fi
x
use of
_
P
OSIX_THREAD*
commit
|
commitdiff
|
tree
2016-06-30
Mar
k
Abrah
a
m
Merge bra
n
ch r
e
l
e
as
e
-5-1 into
r
el
e
ase-2
0
1
6
commit
|
commitdiff
|
tree
2016-06-29
Mark Abraham
Refactor sysconf c
h
ecking
commit
|
commitdiff
|
tree
2016-06-29
Mark Abraham
W
o
rk around glibc 2
.
23 with CUDA
commit
|
commitdiff
|
tree
2016-06-28
Mark Abr
a
ha
m
Update to
i
n
clude
a gcc 6
.
1 confi
g
uratio
n
commit
|
commitdiff
|
tree
2016-06-28
Ma
r
k
Abraham
Fix S
I
MD confi
g
uration managem
e
nt
commit
|
commitdiff
|
tree
2016-06-27
Mark Abraham
Removed u
n
necessary inter-sim
u
lation signall
i
ng
commit
|
commitdiff
|
tree
2016-06-27
M
ark Abra
h
am
Merge branc
h
r
e
l
e
a
s
e-
5
-
1 into release-2016
commit
|
commitdiff
|
tree
2016-06-23
Mark Abraham
All
o
w use o
f
e
x
ternal lmfit pack
a
ge
commit
|
commitdiff
|
tree
2016-06-23
Mark Abraham
Pre
v
ent use of mdrun
-
m
a
x
h -multi
commit
|
commitdiff
|
tree
2016-06-22
Mark Abr
a
ham
F
ix configurat
i
on-t
i
me cpuinfo code
commit
|
commitdiff
|
tree
2016-06-22
Mark Abrah
a
m
Me
r
ge branch releas
e
-
5
-1 into
release-2016
commit
|
commitdiff
|
tree
2016-06-22
Mark Abr
a
ham
Adju
s
t
and
d
ocument C++11 compiler tests
commit
|
commitdiff
|
tree
2016-06-20
M
a
rk Ab
r
aham
Updat
e
pre-sub
m
it matrix c
o
nte
n
ts
commit
|
commitdiff
|
tree
2016-06-19
Mark
Abraham
Improve docs for linkin
g
stdlib
c
++ needed by icc
commit
|
commitdiff
|
tree
2016-06-17
Mark Abraham
Me
r
ge bran
c
h release-5
-
1 int
o
release-2016
commit
|
commitdiff
|
tree
2016-06-17
Mark Abraham
F
i
x multi-sim + DD + sim
p
l
e d
i
stance restr
a
ints
commit
|
commitdiff
|
tree
2016-06-10
Mark Abraham
Find python fo
r
docs build quietly
commit
|
commitdiff
|
tree
2016-06-08
Mark Abr
a
ham
Merge branch
release-5-1 into release-20
1
6
commit
|
commitdiff
|
tree
2016-06-07
Mark Ab
r
aham
Re-add
s
u
p
port for
link
i
n
g
against ext
e
rnal Ti
n
yXM
L
-
2
commit
|
commitdiff
|
tree
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