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Fix compiler flags for using MKL
2017-09-03
Mark Abraham
Fi
x
compiler flag
s
f
o
r using MKL
commit
|
commitdiff
|
tree
2017-08-21
Mark Abraham
Fix compilat
i
o
n
i
s
sues with ARM
S
IMD
commit
|
commitdiff
|
tree
2017-08-15
M
ark Abraham
Me
r
ge
b
ranc
h
r
elease-5-1 into r
e
lease-2016
commit
|
commitdiff
|
tree
2017-08-15
Mark A
b
raham
Fi
x
value
o
f Ewald shift
commit
|
commitdiff
|
tree
2017-08-06
Mark Abraham
Remove
d
unus
e
d host-side allocation co
d
e
commit
|
commitdiff
|
tree
2017-06-28
Mark Abraham
Fix specificatio
n
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
e
rror messages
commit
|
commitdiff
|
tree
2017-05-26
Mark Abraham
Test invsixthroo
t
f
unct
i
on as inten
d
ed
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Updated
u
s
e
of g
c
c
-
5 specifiers
commit
|
commitdiff
|
tree
2017-05-09
Mark
Abr
a
h
a
m
Fix f
o
rm
a
t
t
i
n
g
of
MKL cmake docs
commit
|
commitdiff
|
tree
2017-04-17
Mark
A
braham
Propose
a
post-submit
m
atrix
commit
|
commitdiff
|
tree
2017-03-29
Mark Abraham
Fix p
a
rameter description
for dihedra
l
_restrai
n
ts
commit
|
commitdiff
|
tree
2017-03-22
Mark Abraham
Add s
e
ction to user guide for m
a
naging simulations
commit
|
commitdiff
|
tree
2017-03-19
M
a
rk Abr
a
h
a
m
Fix string
h
a
ndling for gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraham
Bumped ve
r
sion to p
r
epare fo
r
next patch release
commit
|
commitdiff
|
tree
2017-03-13
M
ark A
b
r
a
ham
Version 2016
.
3
commit
|
commitdiff
|
tree
2017-03-07
Mark Abraha
m
Fi
x
minor is
s
u
e
s in gmx traj
-av
-a
f
commit
|
commitdiff
|
tree
2017-03-04
Mark Abraham
Fixe
s
for xl compi
l
ers 13
.
1
.
5 on Power8
commit
|
commitdiff
|
tree
2017-02-15
Mark Abra
h
am
Merge bran
c
h
r
ele
a
s
e-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraham
Fix handling of
previous virials
commit
|
commitdiff
|
tree
2017-02-10
Mark Abraham
Corre
c
t
e
d outpu
t
of gmx
d
o_d
s
s
p -sc
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Remove docs for unimplemented
t
r
j
conv -cluster
c
ente
r
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
B
u
mp
e
d version to prepare f
o
r next pat
c
h release
commit
|
commitdiff
|
tree
2017-02-07
Mark
Abraham
Introd
u
c
ed system prepar
a
tion section t
o
u
ser
g
u
i
d
e
commit
|
commitdiff
|
tree
2017-02-07
M
a
rk
A
braham
Version
2
016
.
2
commit
|
commitdiff
|
tree
2017-02-05
Mark Abraham
Me
r
ge branch
r
el
e
as
e
-
5-1
int
o
release-2016
commit
|
commitdiff
|
tree
2017-02-02
Mark
Abraham
C
l
a
r
i
f
y
use
o
f
tau
-
p and
p
c
oupltype
commit
|
commitdiff
|
tree
2017-01-31
Mark Abraham
Merge br
a
nch release-
5
-1
into
release-20
1
6
commit
|
commitdiff
|
tree
2017-01-30
Mark Ab
r
aham
Fix multi-
d
omain reruns
commit
|
commitdiff
|
tree
2017-01-30
Mark
A
braham
Don't print invalid perf
o
rmance data
commit
|
commitdiff
|
tree
2017-01-22
Mark
A
braham
Fi
x
ed
g
mx rmsf -q
-oq
.
commit
|
commitdiff
|
tree
2017-01-04
Mark Ab
r
aham
Stop tryi
n
g t
o
use objdum
p
-
-
re
l
oc
o
n Mac
commit
|
commitdiff
|
tree
2017-01-03
Mark Abraham
M
erge branch
r
elease-5-1 in
t
o release-2016
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Corrected docu
m
e
n
ta
t
i
o
n
a
b
o
ut
eigenvalue h
a
ndl
i
ng
commit
|
commitdiff
|
tree
2016-12-20
Mark
A
braham
Improve build system f
o
r
plugin suppo
r
t
commit
|
commitdiff
|
tree
2016-12-15
Mark Abra
h
am
Hand
l
e warninp correctly in xpm2ps a
n
d memb
e
d
commit
|
commitdiff
|
tree
2016-12-14
Mark Abraham
F
i
x
mislead
i
n
g
par
a
lleliz
a
tion docs for gmx w
h
am
commit
|
commitdiff
|
tree
2016-12-09
Mark A
b
raham
Fix
l
o
gic of
T
RR r
e
ading
commit
|
commitdiff
|
tree
2016-12-07
Mark
A
braham
F
i
x memory h
a
ndli
n
g in gmx dump of TNG files
commit
|
commitdiff
|
tree
2016-12-05
Mark Ab
r
aham
Remove u
n
d
u
e narrowing of integer in TNG
r
e
ading
commit
|
commitdiff
|
tree
2016-12-01
Mark A
b
r
a
h
a
m
Fix minor trjconv bug
commit
|
commitdiff
|
tree
2016-10-28
Ma
r
k
Ab
r
a
ham
Bumpe
d
versi
o
n
t
o
p
repare
for next patch
release
commit
|
commitdiff
|
tree
2016-10-28
Mark Abr
a
ham
Version 2
0
16
.
1
commit
|
commitdiff
|
tree
2016-10-21
Ma
r
k
Abraham
Update inst
a
ll guide
commit
|
commitdiff
|
tree
2016-10-18
M
a
rk A
b
raham
Fix
S
IMD suggest
i
on for VMX
commit
|
commitdiff
|
tree
2016-10-11
Mark
Abrah
a
m
Update f
o
r F
F
TW
3
.
3
.
5
commit
|
commitdiff
|
tree
2016-10-07
Mark Abraham
A
d
d script for Jenkin
s
r
e
g
r
essiontest update job
commit
|
commitdiff
|
tree
2016-10-03
M
ark Abraham
Merge branch release-5-1 into rel
e
ase-201
6
commit
|
commitdiff
|
tree
2016-10-03
Mark
Abraham
Replace
use of depreca
t
ed rea
d
dir_r
commit
|
commitdiff
|
tree
2016-09-08
M
ark Ab
r
aham
Mer
g
e branch relea
s
e-
5
-1 into r
e
lease-2016
commit
|
commitdiff
|
tree
2016-09-08
Mark
A
braham
Bu
m
pe
d
patch numbe
r
to pr
e
p
a
r
e
for future 5
.
1
.
5 release
commit
|
commitdiff
|
tree
2016-09-07
M
a
r
k
Abra
h
am
Ver
s
ion 5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark
A
braham
R
e
m
o
ved HIS1
f
rom opls
a
a
a
nd
c
harmm definitions
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
F
ix
LYN char
g
e
s in amber03
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Fix amber03 HIP charges
commit
|
commitdiff
|
tree
2016-09-06
Mark Abrah
a
m
W
ork arou
n
d
glibc 2
.
23 with CUDA
commit
|
commitdiff
|
tree
2016-08-27
Mark Abraham
Stop using gmx_fatal in grom
p
p
commit
|
commitdiff
|
tree
2016-08-15
Mark Abraham
Fixes f
o
r BG/Q platfo
r
m files and ins
t
all guide
commit
|
commitdiff
|
tree
2016-08-12
Mark Abraham
Bump
n
u
mber to p
r
epare f
o
r
f
i
r
s
t pa
t
ch re
l
ease
commit
|
commitdiff
|
tree
2016-08-04
Mark Abrah
a
m
Version 2016
commit
|
commitdiff
|
tree
2016-07-29
Mark Abr
a
ha
m
Impr
o
v
e hand
l
ing of gmock
a
nd gcc6
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraham
Merge branch rel
e
ase-5-
1
int
o
re
l
ease-2016
commit
|
commitdiff
|
tree
2016-07-28
Mark Abraham
Add tool
c
hain
f
lags for SSE
2
co
m
pilatio
n
commit
|
commitdiff
|
tree
2016-07-21
M
ark Abraham
Bumped patch number to prepa
r
e for future 5
.
1
.
4 relea
s
e
commit
|
commitdiff
|
tree
2016-07-14
Mark Abra
h
am
Fix issues with
using int
fo
r
num
b
er of st
e
p
s
commit
|
commitdiff
|
tree
2016-07-13
M
ark Abrah
a
m
V
e
r
sion 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
Mark
A
braham
F
ix trr
magic number re
a
d
i
ng
commit
|
commitdiff
|
tree
2016-07-11
M
a
rk Abrah
a
m
Fix
g
m
x mdrun
-
mem
b
ed -ntmpi -1
commit
|
commitdiff
|
tree
2016-07-11
M
ark Abrah
a
m
Fix
r
e
gre
s
siontest download md5sum
commit
|
commitdiff
|
tree
2016-07-09
M
a
rk Abraham
F
irst 2016 release candid
a
te
commit
|
commitdiff
|
tree
2016-07-08
M
a
rk Abraham
Merge b
r
anch release-5-
1
int
o
release-2016
commit
|
commitdiff
|
tree
2016-07-08
Mark
Abra
h
a
m
Simpli
f
y SIMD
co
m
p
iler flag cons
t
ruction
commit
|
commitdiff
|
tree
2016-07-07
M
a
rk Abraham
Move cons
i
stency check f
o
r number of threads
commit
|
commitdiff
|
tree
2016-07-07
Mark Abra
h
am
Fix build if libcuda is found
but nvcc is not
commit
|
commitdiff
|
tree
2016-07-04
Mark Abr
a
ham
Fixes for Power7 big
-
end
i
a
n
commit
|
commitdiff
|
tree
2016-07-01
Mark Abraham
Fix us
e
of
_POSIX_TH
R
E
AD*
commit
|
commitdiff
|
tree
2016-06-30
Mark Abraham
Merge branc
h
relea
s
e-5-1 into r
e
l
ease-
2
016
commit
|
commitdiff
|
tree
2016-06-29
Mar
k
Abraham
Refactor
s
ys
c
onf checkin
g
commit
|
commitdiff
|
tree
2016-06-29
Mark Abr
a
ham
Work a
r
ound g
l
i
b
c 2
.
23
with CU
D
A
commit
|
commitdiff
|
tree
2016-06-28
Mar
k
Abrah
a
m
Update
t
o inc
l
ude a g
c
c 6
.
1 configur
a
t
ion
commit
|
commitdiff
|
tree
2016-06-28
M
a
r
k Ab
r
aham
F
i
x
S
I
MD configur
a
tion management
commit
|
commitdiff
|
tree
2016-06-27
M
a
rk Abra
h
am
Removed unne
c
essary i
n
ter-simu
l
at
i
on
s
igna
l
ling
commit
|
commitdiff
|
tree
2016-06-27
Mark Abraham
Merg
e
b
ranch
r
e
l
e
a
s
e-5-1 i
n
to release-2016
commit
|
commitdiff
|
tree
2016-06-23
Mark
A
b
rah
a
m
Allow use of external lmfit p
a
ckage
commit
|
commitdiff
|
tree
2016-06-23
Mark Ab
r
ah
a
m
Prevent use of mdrun -maxh -m
u
lti
commit
|
commitdiff
|
tree
2016-06-22
Mar
k
A
b
raham
F
ix
c
o
n
figu
r
ation-ti
m
e cpuinfo
c
ode
commit
|
commitdiff
|
tree
2016-06-22
Mark Ab
r
a
ham
Merge branch release-5-1 into
r
elease-2016
commit
|
commitdiff
|
tree
2016-06-22
Ma
r
k
Abraham
Adjust a
n
d docum
e
nt C
+
+11 compiler tests
commit
|
commitdiff
|
tree
2016-06-20
Mar
k
Abraham
U
p
date p
r
e
-submi
t
matrix contents
commit
|
commitdiff
|
tree
2016-06-19
Mark Abraham
Improve d
o
cs for li
n
kin
g
stdlibc++
needed by icc
commit
|
commitdiff
|
tree
2016-06-17
Mark A
b
rah
a
m
Me
r
g
e branch releas
e
-5-1 into r
e
lease-20
1
6
commit
|
commitdiff
|
tree
2016-06-17
Mark
A
bra
h
am
Fix mul
t
i-sim +
DD +
simple
d
i
sta
n
c
e
restraints
commit
|
commitdiff
|
tree
2016-06-10
Mark Ab
r
aham
F
ind pyth
o
n for docs build quietly
commit
|
commitdiff
|
tree
2016-06-08
Mark Abraham
Me
r
g
e
bran
c
h
release-5-1 in
t
o
r
elease-20
1
6
commit
|
commitdiff
|
tree
2016-06-07
Mar
k
Abraham
Re-add support fo
r
lin
k
ing a
g
ainst external Ti
n
yXML-2
commit
|
commitdiff
|
tree
2016-06-07
Mark
A
braham
Upda
t
es to documentation
commit
|
commitdiff
|
tree
2016-06-02
M
a
rk Ab
r
aham
Fix
compatibi
l
ity
w
ith older C
M
ake
commit
|
commitdiff
|
tree
2016-06-02
Ma
r
k Abr
a
ham
Make mor
e
C
M
ake variables
a
dvanced
commit
|
commitdiff
|
tree
2016-06-02
Mark Abraham
I
gnor
e
stderr when
d
etecting
SIMD and build in
f
o
commit
|
commitdiff
|
tree
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