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Add description of relocatable binaries
2015-06-05
Mark Abrah
a
m
Remove gmx_simd_c
h
ec
k
_and_reset_
o
verflo
w
commit
|
commitdiff
|
tree
2015-06-04
M
a
rk Abraham
Fix naming fro
m
"Gromacs" to "G
R
OMA
C
S"
commit
|
commitdiff
|
tree
2015-05-27
Mark
A
braham
Fix
warnings fro
m
G
CC
5
commit
|
commitdiff
|
tree
2015-05-26
Mark Abrah
a
m
A
v
o
id possibl
e
float
i
ng-point exception
commit
|
commitdiff
|
tree
2015-05-26
Mar
k
A
b
raham
C
o
n
vert ewa
l
d module to C++
commit
|
commitdiff
|
tree
2015-05-26
Mark Abraham
Fix use o
f
ha
r
d-
c
oded
temp
o
rary filename
commit
|
commitdiff
|
tree
2015-05-23
Mark Abraham
Fix
misuse of gmx_simd
_
c
h
eck_and_r
e
set_overflow
commit
|
commitdiff
|
tree
2015-05-21
Mark
Abraham
A
d
d integra
t
ion test for
e
mpty domain
commit
|
commitdiff
|
tree
2015-05-19
Ma
r
k Ab
r
aham
Add c
h
e
c
ks
for correct use of
S
IMD headers
.
commit
|
commitdiff
|
tree
2015-05-19
Mark Abraham
Refactor FFTW s
e
tup
commit
|
commitdiff
|
tree
2015-05-17
Mark Ab
r
aham
M
e
rge branch
origin/rel
e
as
e
-5-0
commit
|
commitdiff
|
tree
2015-05-16
Mark Abraham
S
uppre
s
s GCC
5
warnings with in
t
ernal Boost
commit
|
commitdiff
|
tree
2015-05-14
Mark Abraham
F
i
x
own-FFTW build
commit
|
commitdiff
|
tree
2015-05-13
Mark Abr
a
ham
Vers
i
on b
u
mps a
f
ter new release
commit
|
commitdiff
|
tree
2015-05-13
Mark Abraham
Version 5
.
0
.
5
commit
|
commitdiff
|
tree
2015-05-12
M
a
rk
Ab
r
aham
Fix uninitialized
f
ields i
n
grompp
t
_st
a
t
e
commit
|
commitdiff
|
tree
2015-05-11
Mark Abraham
Work around g
c
c 5 wa
r
nings wit
h
G
oogle Test
commit
|
commitdiff
|
tree
2015-05-10
Ma
r
k Abra
h
am
M
e
rge "Merge branch release-5-0"
commit
|
commitdiff
|
tree
2015-05-09
Mark Abraham
Merge
branch rele
a
se-
5
-
0
commit
|
commitdiff
|
tree
2015-05-06
Mark Abraham
Fixed rec
e
n
tly-intro
d
uced couple-lambda w
a
rnin
g
m
e
ssa
g
e
commit
|
commitdiff
|
tree
2015-05-06
M
a
rk
Abraha
m
Fix SIM
D
u
n
it t
e
s
t
s
o
n BG/Q
commit
|
commitdiff
|
tree
2015-05-05
Mark Ab
r
a
h
am
M
e
rge release-4-6 i
n
to release-5-0
commit
|
commitdiff
|
tree
2015-04-30
Mark Abraham
M
o
v
e
GPU impl
e
mentation to new interface
commit
|
commitdiff
|
tree
2015-04-28
Ma
r
k A
b
raham
Add ap
p
lic
a
t
ion-clock NVML
-
based s
u
pport for Quadro
.
.
.
commit
|
commitdiff
|
tree
2015-04-27
Ma
r
k A
b
ra
h
am
Cl
e
an up
r
e
mnants in m
d
run
commit
|
commitdiff
|
tree
2015-04-24
Ma
r
k
Abraham
A
dd develo
p
e
r
doc
s
for n
e
w
docum
e
ntation inf
r
a
structure
commit
|
commitdiff
|
tree
2015-04-23
Mark
A
brah
a
m
First beta release
of 5
.
1
commit
|
commitdiff
|
tree
2015-04-21
M
a
rk A
b
r
a
ham
Merge "Merge b
r
an
c
h re
l
ease-5-0"
commit
|
commitdiff
|
tree
2015-04-17
Mark
Abraham
A
d
d comment ab
o
u
t
And
e
r
s
e
n
t
hemo
s
t
at
and constr
a
ints
commit
|
commitdiff
|
tree
2015-04-09
M
ark A
b
raham
M
e
rge br
a
nch re
l
ease-
5
-
0
commit
|
commitdiff
|
tree
2015-04-08
M
a
r
k Abraham
Update md
r
un Doxyg
e
n
commit
|
commitdiff
|
tree
2015-04-08
Mark
A
b
raham
Made pme_work_t opaque
commit
|
commitdiff
|
tree
2015-04-01
Ma
r
k Abraham
Initia
l
ize n
_
tricvec fi
e
ld of t_pbc alw
a
y
s
commit
|
commitdiff
|
tree
2015-03-30
Mark
Abraham
Improved ma
n
-pag
e
mach
i
nery
commit
|
commitdiff
|
tree
2015-03-19
M
ark A
b
raham
Made error message more generic
commit
|
commitdiff
|
tree
2015-03-19
Mark Abr
a
ham
Ex
t
en
d
F
o
rce sub-counters
commit
|
commitdiff
|
tree
2015-03-13
M
a
r
k Abraham
Made GPU wa
r
ning messages more user frie
n
dl
y
commit
|
commitdiff
|
tree
2015-03-06
Mark Abraha
m
R
estore wallcycle subcou
n
ter n
a
m
e to "Bonded F"
commit
|
commitdiff
|
tree
2015-03-05
Mark A
b
ra
h
am
Fix Andersen the
r
mostats
commit
|
commitdiff
|
tree
2015-03-03
M
a
rk Abr
a
ham
Re-implem
e
nt gmx tun
e
_
pme -c
p
i
commit
|
commitdiff
|
tree
2015-03-03
Mark Abraham
Move mdru
n
signal
l
ing co
d
e
commit
|
commitdiff
|
tree
2015-03-03
Mark Abra
h
am
Add test that pla
i
n
multi-simulation works
commit
|
commitdiff
|
tree
2015-03-02
Mar
k
Ab
r
aham
Run replica-exchange
t
ests with MPI enabled
commit
|
commitdiff
|
tree
2015-03-02
Mark Abraham
Add
i
nfrastructure for running MPI integration tests
commit
|
commitdiff
|
tree
2015-02-25
Mark
A
braham
New an
d
reorgani
z
ed doc
u
mentation
commit
|
commitdiff
|
tree
2015-02-25
Mark Abraha
m
Add content to
user
g
uid
e
commit
|
commitdiff
|
tree
2015-02-25
Ma
r
k Abraha
m
Split pme
.
c i
n
to mu
l
ti
p
le files
commit
|
commitdiff
|
tree
2015-02-25
Mar
k
Abraham
Add
mdp-options
to
use
r
guide
commit
|
commitdiff
|
tree
2015-02-18
Mark
A
b
r
aham
Reenable SIMD for R-B dihedrals
commit
|
commitdiff
|
tree
2015-02-13
Mark Abraham
Fix
mdr
u
n
-
only build
commit
|
commitdiff
|
tree
2015-02-13
Mark A
b
raham
Implemented documentatio
n
w
ith sphi
n
x
commit
|
commitdiff
|
tree
2015-02-04
Ma
r
k Abraham
Im
p
le
m
ent user g
u
i
d
e
commit
|
commitdiff
|
tree
2015-02-02
M
a
rk Abraham
Merg
e
b
r
anch release-5-0
commit
|
commitdiff
|
tree
2015-02-02
Mark Abraham
Avoid
near-si
l
e
n
t
g
enera
t
ion
o
f ze
r
o
e
ner
g
ies
commit
|
commitdiff
|
tree
2015-02-02
Mark
Abraham
Fix use of
simd
.
h
commit
|
commitdiff
|
tree
2015-01-23
Mar
k
Abraham
C
h
an
g
e
s
o
me listed-forces headers
to be library-only
commit
|
commitdiff
|
tree
2015-01-23
M
a
rk Abraham
Update FindC
U
DA
work-around
commit
|
commitdiff
|
tree
2015-01-20
Mark Abraha
m
Removed gmx_head
e
r
_
c
onfig
.
h
commit
|
commitdiff
|
tree
2015-01-16
Mark Abr
a
ham
Fix Bl
u
eGe
n
e/Q build w
i
th rec
e
nt
C
M
a
ke
commit
|
commitdiff
|
tree
2015-01-15
M
ark Abraham
M
e
rg
e
br
a
nch releas
e
-5-0
commit
|
commitdiff
|
tree
2015-01-14
Mark
Abraham
Fix and suppress warnings
on Blu
e
Gene/Q
commit
|
commitdiff
|
tree
2015-01-14
Mark Abra
h
am
Re
f
actor
Op
e
nM
P
initializa
t
io
n
commit
|
commitdiff
|
tree
2015-01-14
Mark Abraham
R
em
o
ve te
m
porary syml
i
nk
s
from p
r
e
-5
.
0 too
l
n
a
mes
commit
|
commitdiff
|
tree
2015-01-09
Mark Abraham
Remove m
d
run -testverlet
commit
|
commitdiff
|
tree
2015-01-08
Mark Abra
h
am
Handle ivec* co
r
rectly
i
n DD error message
commit
|
commitdiff
|
tree
2015-01-08
Ma
r
k
A
b
r
aham
Fix floatin
g
-poin
t
ex
c
ep
t
io
n
commit
|
commitdiff
|
tree
2014-12-16
Mar
k
A
braham
Mo
v
e
c
ode to
prepare for GPU interfa
c
e rew
o
r
k
commit
|
commitdiff
|
tree
2014-12-15
Mark Abraham
Mer
g
e branch 'release-5-0'
commit
|
commitdiff
|
tree
2014-12-15
Mark Abraham
Rem
o
ving
i
te
r
ation + constraints f
r
amework
commit
|
commitdiff
|
tree
2014-12-15
Mar
k
Abraham
Vers
i
on bumps
a
f
t
e
r
new rel
e
ase
commit
|
commitdiff
|
tree
2014-12-15
Mark Abraham
Vers
i
o
n
5
.
0
.
4
commit
|
commitdiff
|
tree
2014-12-15
Mar
k
Abra
h
a
m
Fix constraints che
c
ks in
grompp
commit
|
commitdiff
|
tree
2014-12-15
Mark
A
br
a
ham
Merge "Merge
release-
4
-6 int
o
release-5-0" into r
e
le
a
se-5-0
commit
|
commitdiff
|
tree
2014-12-13
M
ark Abr
a
h
a
m
Remov
e
he
u
r
istic group
-
s
cheme neighbour-lis
t
updates
commit
|
commitdiff
|
tree
2014-12-13
Mark Abraham
Fix latent bug
i
n OpenMP initi
a
lization
commit
|
commitdiff
|
tree
2014-12-12
Mark Abraham
Add StringFor
m
atter
a
nd formatAndJo
i
n to stringutil
commit
|
commitdiff
|
tree
2014-12-11
Mark Abraham
M
erg
e
r
e
lea
s
e-4-6 into re
l
ease-5-0
commit
|
commitdiff
|
tree
2014-12-09
Mark
A
bra
h
am
Version bu
m
ps
a
f
ter
ne
w
release
commit
|
commitdiff
|
tree
2014-12-09
M
a
rk Abraham
V
e
r
s
i
on 5
.
0
.
3
commit
|
commitdiff
|
tree
2014-12-08
Mark Abraham
M
e
r
g
e "M
e
rge rel
e
ase-5-0 into master"
commit
|
commitdiff
|
tree
2014-12-08
Mark Abraham
Fix gro
u
p-sch
e
me
b
ug w
i
t
h
changing LJ parameters in FE
commit
|
commitdiff
|
tree
2014-12-08
Mark Ab
r
a
ham
A
d
d
basic GPU sup
p
ort f
o
r gmx tune-pme
commit
|
commitdiff
|
tree
2014-12-05
Mark Abraham
Clean up non-PME part of ewald module
commit
|
commitdiff
|
tree
2014-12-05
Mar
k
Abraham
Make mdr
u
n
p
r
int the
l
ist
o
f compatible
G
PUs
commit
|
commitdiff
|
tree
2014-12-05
Mark Abraham
Mov
e
th
r
eading support into li
s
ted-forces m
o
dule
commit
|
commitdiff
|
tree
2014-12-05
Mark Ab
r
a
h
am
Crea
t
ed do_force_listed and moved
cod
e
to the
module
commit
|
commitdiff
|
tree
2014-11-27
Ma
r
k Abraham
Convert remaining callers of do_force to
C++
commit
|
commitdiff
|
tree
2014-11-27
Mark Abrah
a
m
Remo
v
e
use of interaction_mask_indices on BG/Q
commit
|
commitdiff
|
tree
2014-11-27
Mar
k
Ab
r
a
ham
Merge branch releas
e
-
4-6 into
release-5-0
commit
|
commitdiff
|
tree
2014-11-27
Ma
r
k Abraham
Merge "Me
r
ge r
e
lease-5-0 into
m
aster
"
commit
|
commitdiff
|
tree
2014-11-26
M
a
rk Abraham
F
i
x
trjconv
m
o
difyin
g
fr
.
time un
n
e
c
essarily
commit
|
commitdiff
|
tree
2014-11-26
Mark Abraham
Move code to
domdec module
fo
l
d
e
r
commit
|
commitdiff
|
tree
2014-10-17
Mark
A
b
raham
Extend gmock to turn off socket listener
commit
|
commitdiff
|
tree
2014-10-17
Mark Abraham
Mo
v
e co
d
e to
wh
a
t
w
ill be
c
ome the ewald modu
l
e
commit
|
commitdiff
|
tree
2014-10-15
M
ar
k
A
b
r
a
h
am
Convert
e
d ma
n
y integra
t
or-lo
o
p files
to
C++
commit
|
commitdiff
|
tree
2014-10-13
M
a
rk Abraham
M
erge releas
e
-
4-6 into release-5
-
0
commit
|
commitdiff
|
tree
2014-10-09
M
a
rk Abraham
Fixed minor iss
u
e
with NPT conser
v
ed energ
y
commit
|
commitdiff
|
tree
2014-10-09
Mark Abraham
Clean up cshake
(
) and resolve old is
s
ues
commit
|
commitdiff
|
tree
2014-10-06
Mark Abraham
Fix trjconv -split
n
o
t
closing files
commit
|
commitdiff
|
tree
2014-10-03
Mark Abra
h
am
Mo
v
e pair
-
inte
r
action
c
ode
i
n
t
o
l
isted-forces modu
l
e
commit
|
commitdiff
|
tree
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