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Fix genion charge summation accuracy
2017-11-01
Mark Abraham
Fix thread-MPI
rank choi
c
e
f
or
o
rien
t
atio
n
restraints
commit
|
commitdiff
|
tree
2017-10-20
M
ark Abraham
Clarify docs
f
or Fmax
i
n EM
commit
|
commitdiff
|
tree
2017-09-15
Mar
k
Ab
r
aham
B
u
mped
p
atch ve
r
sion for next re
l
ease
commit
|
commitdiff
|
tree
2017-09-15
Mark
A
braham
V
e
rsion 2
0
16
.
4
commit
|
commitdiff
|
tree
2017-09-07
Mar
k
A
b
raham
Ena
b
le group-scheme SIM
D
kernels
o
n recent A
V
X
extensions
commit
|
commitdiff
|
tree
2017-09-05
Mar
k
Abraham
Fix
e
s fo
r
Solaris
commit
|
commitdiff
|
tree
2017-09-03
Mark
Abraham
Fix co
m
pil
e
r fla
g
s
for usin
g
MKL
commit
|
commitdiff
|
tree
2017-09-03
Ma
r
k A
b
raham
Merge branch re
l
e
a
se-5-1 i
n
t
o
r
e
lease-2016
commit
|
commitdiff
|
tree
2017-08-25
Mark Abraham
F
i
x fl
a
t-bottomed
po
s
ition r
e
straints with multiple
.
.
.
commit
|
commitdiff
|
tree
2017-08-21
Mark Abra
h
am
Fix c
o
m
p
ilation issue
s
with
ARM S
I
MD
commit
|
commitdiff
|
tree
2017-08-15
Mark Ab
r
a
h
am
M
erge branch release-5
-
1 int
o
rel
e
ase-2
0
16
commit
|
commitdiff
|
tree
2017-08-15
Mark Abraham
Fix v
a
l
u
e
o
f Ewald shift
commit
|
commitdiff
|
tree
2017-08-06
M
a
r
k
Abraham
Rem
o
ved unus
e
d hos
t
-side
a
l
locat
i
on
code
commit
|
commitdiff
|
tree
2017-06-28
Mark Abraham
Fix specification f
o
r gcc-6
commit
|
commitdiff
|
tree
2017-06-27
Mark Abraham
M
i
nor improvements
t
o test configs
commit
|
commitdiff
|
tree
2017-05-30
Mark Abraham
Fix NVML error messages
commit
|
commitdiff
|
tree
2017-05-26
Ma
r
k Abra
h
a
m
Test in
v
sixthroot
function as intended
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Updated use o
f
gcc-5 s
p
ecifi
e
rs
commit
|
commitdiff
|
tree
2017-05-09
M
a
rk Abraham
Fix formatting of MKL cmake docs
commit
|
commitdiff
|
tree
2017-04-17
Mark
A
b
r
a
ha
m
P
ropose
a
p
ost
-
subm
i
t
matrix
commit
|
commitdiff
|
tree
2017-03-29
M
a
rk Ab
r
a
h
am
Fix p
a
rameter descrip
t
io
n
for dihedral_restraints
commit
|
commitdiff
|
tree
2017-03-22
Mark
Abrah
a
m
Add section to user guide for managing simulations
commit
|
commitdiff
|
tree
2017-03-19
Mark Ab
r
aha
m
Fix
st
r
in
g
han
d
l
i
ng f
o
r
g
c
c
7
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraham
Bumped versio
n
t
o
prepare for next patc
h
r
e
lea
s
e
commit
|
commitdiff
|
tree
2017-03-13
Mark Abraham
Version 2016
.
3
commit
|
commitdiff
|
tree
2017-03-07
Mark Abraham
Fix minor i
s
s
u
e
s in
gmx traj -av -
a
f
commit
|
commitdiff
|
tree
2017-03-04
Mark
A
bra
h
am
Fixes for x
l
compi
l
ers 13
.
1
.
5
o
n Power8
commit
|
commitdiff
|
tree
2017-02-15
Mark
A
b
rah
a
m
Merge branch release-5-1 into release-20
1
6
commit
|
commitdiff
|
tree
2017-02-14
Mar
k
A
braham
Fix handling of previous virials
commit
|
commitdiff
|
tree
2017-02-10
Mark A
b
r
ah
a
m
Corrected output of gmx do_dssp -sc
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Remove
d
ocs fo
r
unim
p
lemented
t
rjconv -clustercen
t
er
commit
|
commitdiff
|
tree
2017-02-07
Mark Abra
h
a
m
B
u
mped version to prepare for
n
e
x
t
patch release
commit
|
commitdiff
|
tree
2017-02-07
Mark
Abraham
Introduced system pr
e
para
t
ion section to use
r
guide
commit
|
commitdiff
|
tree
2017-02-07
Mark
Abr
a
ham
Vers
i
on 2
0
16
.
2
commit
|
commitdiff
|
tree
2017-02-05
M
a
rk Abra
h
a
m
Merge branch r
e
lease-
5
-1 into releas
e
-20
1
6
commit
|
commitdiff
|
tree
2017-02-02
Mark Ab
r
a
h
a
m
Cla
r
ify use of ta
u
-p and pc
o
upltype
commit
|
commitdiff
|
tree
2017-01-31
Mark Abraham
M
erge bran
c
h relea
s
e
-5-1 into rele
a
se-2016
commit
|
commitdiff
|
tree
2017-01-30
Mark Abraham
F
ix m
u
lti-domain
r
eruns
commit
|
commitdiff
|
tree
2017-01-30
Ma
r
k Abraham
Don't
p
rint invalid performan
c
e data
commit
|
commitdiff
|
tree
2017-01-22
Mark Abraham
F
i
x
ed gmx rmsf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraham
S
t
o
p tryi
n
g to use objdum
p
--reloc
o
n
M
a
c
commit
|
commitdiff
|
tree
2017-01-03
Mark Abraham
Merge
b
r
a
n
c
h
re
l
ease-5-1
i
nto release-20
1
6
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
C
o
rr
e
c
t
ed
d
o
c
u
mentatio
n
a
b
out e
i
ge
n
value
h
a
ndling
commit
|
commitdiff
|
tree
2016-12-20
M
a
rk Ab
r
aham
Im
p
rove buil
d
system for plugin supp
o
rt
commit
|
commitdiff
|
tree
2016-12-15
Mark Abraham
Handle w
a
rnin
p
c
orrectly
in xpm
2
ps
a
nd m
e
mbed
commit
|
commitdiff
|
tree
2016-12-14
Mar
k
Abraham
Fix misl
e
adi
n
g par
a
lle
l
ization docs for gmx wh
a
m
commit
|
commitdiff
|
tree
2016-12-09
Mar
k
Abraham
F
i
x
logic of T
R
R reading
commit
|
commitdiff
|
tree
2016-12-07
M
a
r
k Abraham
Fix memory ha
n
dlin
g
in gmx dump of TNG file
s
commit
|
commitdiff
|
tree
2016-12-05
Mark A
b
raham
Remo
v
e u
n
due narrowing o
f
in
t
eger in TNG reading
commit
|
commitdiff
|
tree
2016-12-01
M
ark Abraham
Fix minor tr
j
conv bug
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraham
Bumped version to prep
a
r
e
for nex
t
patch release
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraham
Version 2016
.
1
commit
|
commitdiff
|
tree
2016-10-21
M
ark Abra
h
a
m
Update
i
nstal
l
guide
commit
|
commitdiff
|
tree
2016-10-18
Mark Abraha
m
Fix SI
M
D
suggesti
o
n for VMX
commit
|
commitdiff
|
tree
2016-10-11
Mark
A
braha
m
Update
for FFTW 3
.
3
.
5
commit
|
commitdiff
|
tree
2016-10-07
Mark A
b
raham
A
d
d
script
for Jen
k
ins regressiontest update job
commit
|
commitdiff
|
tree
2016-10-03
Mark
A
braham
Merge
b
ranch release-5
-
1 into release-2016
commit
|
commitdiff
|
tree
2016-10-03
M
ark Abraham
Replace us
e
of deprecated readdir_r
commit
|
commitdiff
|
tree
2016-09-08
Ma
r
k Abraha
m
Me
r
ge branch relea
s
e-5-1 into
release-
2
016
commit
|
commitdiff
|
tree
2016-09-08
Mark Abraham
B
u
mped pat
c
h
n
u
mber to prepare for fut
u
r
e
5
.
1
.
5 re
l
ease
commit
|
commitdiff
|
tree
2016-09-07
Mark Ab
r
aham
Versi
o
n
5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Removed
H
IS1 fro
m
oplsaa and
c
har
m
m defini
t
ions
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraha
m
Fix LYN charges in amber03
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Fi
x
am
b
er
0
3
H
IP charges
commit
|
commitdiff
|
tree
2016-09-06
Mark Abraham
Work around glibc 2
.
23 with CU
D
A
commit
|
commitdiff
|
tree
2016-08-27
M
a
r
k
Abraham
S
t
o
p
u
s
i
n
g gmx_f
a
tal in
grompp
commit
|
commitdiff
|
tree
2016-08-15
Mark
A
braham
F
i
x
es for BG/Q
platform files and
i
nsta
l
l g
u
ide
commit
|
commitdiff
|
tree
2016-08-12
M
a
rk Abraham
Bump number to pre
p
are
for f
i
rst patch release
commit
|
commitdiff
|
tree
2016-08-04
Mark Abraham
Version 2016
commit
|
commitdiff
|
tree
2016-07-29
Mark Abr
a
ham
Improve handling of gmock
an
d
gcc
6
commit
|
commitdiff
|
tree
2016-07-29
Mark Ab
r
aham
Merge
branch r
e
lease-5-1 i
n
t
o
release-2016
commit
|
commitdiff
|
tree
2016-07-28
Ma
r
k A
b
raham
Add toolchain
flag
s
f
or SSE2 compi
l
ation
commit
|
commitdiff
|
tree
2016-07-21
Mark A
b
raham
Bum
p
ed pat
c
h number
t
o
p
repa
r
e
for future 5
.
1
.
4
r
elease
commit
|
commitdiff
|
tree
2016-07-14
Ma
r
k
A
b
raham
F
i
x
i
ss
u
es
w
ith using int for number of steps
commit
|
commitdiff
|
tree
2016-07-13
Ma
r
k
Abra
h
am
Versi
o
n
5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
Mark Abraha
m
Fix t
r
r magic number reading
commit
|
commitdiff
|
tree
2016-07-11
Mark A
b
raham
F
ix
gmx m
d
run -me
m
b
e
d -nt
m
pi -
1
commit
|
commitdiff
|
tree
2016-07-11
Ma
r
k Ab
r
a
ham
Fix regressiontes
t
download md5sum
commit
|
commitdiff
|
tree
2016-07-09
Mark Abraham
First 2016 release candidate
commit
|
commitdiff
|
tree
2016-07-08
Mark
A
braham
Merge b
r
a
n
c
h release-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-07-08
Mark Abr
a
ham
S
i
mplify SIMD com
p
iler fl
a
g c
o
n
struction
commit
|
commitdiff
|
tree
2016-07-07
Mark Abraham
Move consi
s
tency check for number of threads
commit
|
commitdiff
|
tree
2016-07-07
Mark Abraham
Fix build i
f
libcuda is found but nvcc is not
commit
|
commitdiff
|
tree
2016-07-04
Mark Abraham
Fixes
f
o
r
Po
w
er7 big-endian
commit
|
commitdiff
|
tree
2016-07-01
Mark Abraham
F
ix u
s
e of _POSIX_THREAD*
commit
|
commitdiff
|
tree
2016-06-30
Mark Ab
r
ah
a
m
Merge branch rel
e
ase
-
5-1 i
n
to releas
e
-2016
commit
|
commitdiff
|
tree
2016-06-29
M
a
rk Abrah
a
m
Refacto
r
sys
c
onf
ch
e
cking
commit
|
commitdiff
|
tree
2016-06-29
M
a
rk Abrah
a
m
Work arou
n
d glibc 2
.
23
w
i
t
h
CUDA
commit
|
commitdiff
|
tree
2016-06-28
Mark Ab
r
aham
Up
d
ate to include a gcc 6
.
1 configuration
commit
|
commitdiff
|
tree
2016-06-28
Mark Abraham
Fix SIM
D
configuration
m
an
a
g
ement
commit
|
commitdiff
|
tree
2016-06-27
Mark Abraham
Rem
o
ved unnecessary inter-simulation signalling
commit
|
commitdiff
|
tree
2016-06-27
M
ark Abra
h
a
m
Merge
branch re
l
ease
-
5-
1
int
o
release-2016
commit
|
commitdiff
|
tree
2016-06-23
M
a
r
k
A
br
a
ham
Al
l
ow
use o
f
extern
a
l lmfi
t
package
commit
|
commitdiff
|
tree
2016-06-23
Mark Abraham
Pr
e
vent use
of mdrun -maxh -
m
ulti
commit
|
commitdiff
|
tree
2016-06-22
Mark
A
b
r
aha
m
F
ix conf
i
gura
t
ion-time cpui
n
fo
c
ode
commit
|
commitdiff
|
tree
2016-06-22
M
ark Abrah
a
m
Merge branch releas
e
-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-06-22
Mark Abraham
A
d
j
ust and document
C
++11 com
p
iler
tests
commit
|
commitdiff
|
tree
2016-06-20
Mark A
b
raham
Up
d
ate pr
e
-
submit matrix conte
n
ts
commit
|
commitdiff
|
tree
2016-06-19
Mark Abraham
Improve d
o
cs
f
or linking stdlibc++ needed by icc
commit
|
commitdiff
|
tree
2016-06-17
Mark
Abraham
Merge branch release-5-
1
into rel
e
a
se-
2
016
commit
|
commitdiff
|
tree
next