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Re-implement gmx tune_pme -cpi
2015-03-03
Mar
k
Abr
a
ham
Re-implement gmx t
u
ne_pme -cpi
commit
|
commitdiff
|
tree
2015-03-03
Mark
A
br
a
ham
Move
m
drun sig
n
alling code
commit
|
commitdiff
|
tree
2015-03-03
Mark Abraha
m
Add tes
t
that
plain multi-simulation works
commit
|
commitdiff
|
tree
2015-03-02
Mark Abra
h
a
m
Ru
n
replica-exc
h
ange tes
t
s with MPI
e
n
a
b
led
commit
|
commitdiff
|
tree
2015-03-02
Mark Abrah
a
m
Add infra
s
tructure for running
MPI
i
ntegration tests
commit
|
commitdiff
|
tree
2015-02-25
Mark
A
braham
New and
re
o
rgani
z
e
d documentation
commit
|
commitdiff
|
tree
2015-02-25
Ma
r
k Abraham
Add
c
ontent to
use
r
guide
commit
|
commitdiff
|
tree
2015-02-25
Mark Abraham
S
p
l
it pm
e
.
c into
m
ultiple files
commit
|
commitdiff
|
tree
2015-02-25
Mark Ab
r
a
ham
Add mdp-o
p
tions to user guide
commit
|
commitdiff
|
tree
2015-02-18
Mark Abraham
Ree
n
able
SIMD for R-B
dihed
r
als
commit
|
commitdiff
|
tree
2015-02-13
Mark Abraha
m
Fix
m
d
run-only bui
l
d
commit
|
commitdiff
|
tree
2015-02-13
Ma
r
k Abra
h
am
Imp
l
emented documentat
i
on
w
ith sph
i
nx
commit
|
commitdiff
|
tree
2015-02-04
Mark Ab
r
a
h
am
I
m
pl
e
men
t
u
ser guide
commit
|
commitdiff
|
tree
2015-02-02
Mark
A
braham
Merge br
a
nch re
l
ease-5-
0
commit
|
commitdiff
|
tree
2015-02-02
Mark
A
braha
m
A
v
oid near-silent generat
i
on of zero
e
nergies
commit
|
commitdiff
|
tree
2015-02-02
Mark Abraham
Fix use of simd
.
h
commit
|
commitdiff
|
tree
2015-01-23
Mark Abraham
Chan
g
e
some
l
i
ste
d
-forces
h
eader
s
to be lib
r
ary-only
commit
|
commitdiff
|
tree
2015-01-23
M
ark Ab
r
aham
Upda
t
e FindCUDA work-around
commit
|
commitdiff
|
tree
2015-01-20
Mark Abraham
Removed
g
mx_h
e
a
der_config
.
h
commit
|
commitdiff
|
tree
2015-01-16
Mark Abraham
Fix BlueGene/Q bui
l
d with recent CMake
commit
|
commitdiff
|
tree
2015-01-15
M
a
rk Abraha
m
Merge b
r
anch
r
ele
a
se-5-0
commit
|
commitdiff
|
tree
2015-01-14
M
a
rk Abraham
Fi
x
and suppre
s
s warning
s
on BlueGene/Q
commit
|
commitdiff
|
tree
2015-01-14
Mark Abrah
a
m
Re
f
a
ctor OpenMP initializa
t
ion
commit
|
commitdiff
|
tree
2015-01-14
Mark
A
b
raham
Remov
e
temporary symlinks from pre-5
.
0 tool n
a
m
e
s
commit
|
commitdiff
|
tree
2015-01-09
Mark Abr
a
ham
Remove md
r
un -testverlet
commit
|
commitdiff
|
tree
2015-01-08
Mark
A
b
raha
m
Handl
e
ivec* correctly
i
n D
D
error
message
commit
|
commitdiff
|
tree
2015-01-08
Ma
r
k A
b
raham
Fix
float
i
ng-point exception
commit
|
commitdiff
|
tree
2014-12-16
M
ar
k
Abraham
Move code to prepare for GPU in
t
erfac
e
rework
commit
|
commitdiff
|
tree
2014-12-15
Mar
k
Abraham
Mer
g
e
b
ranch 'release-5-0'
commit
|
commitdiff
|
tree
2014-12-15
Mark Abraha
m
R
emovin
g
iteration + constraints frame
w
ork
commit
|
commitdiff
|
tree
2014-12-15
Mark Abrah
a
m
V
e
r
s
i
on
b
umps after new relea
s
e
commit
|
commitdiff
|
tree
2014-12-15
Mar
k
A
braham
V
e
rsion 5
.
0
.
4
commit
|
commitdiff
|
tree
2014-12-15
Mark Abraham
Fix constraints checks in g
r
ompp
commit
|
commitdiff
|
tree
2014-12-15
Mark
A
braham
Merge "M
e
rge release-
4
-6 into
rele
a
se-5-0" into rele
a
se-5-0
commit
|
commitdiff
|
tree
2014-12-13
Mark Abraham
Remove
heuri
s
t
ic group-s
c
heme neigh
b
our-list
u
p
d
ates
commit
|
commitdiff
|
tree
2014-12-13
Mark Abra
h
am
Fix l
a
tent bug i
n
Op
e
nMP initi
a
lization
commit
|
commitdiff
|
tree
2014-12-12
Mark
A
bra
h
am
Add String
F
ormatter an
d
form
a
tAndJoi
n
t
o stringutil
commit
|
commitdiff
|
tree
2014-12-11
M
ark Abraham
M
e
r
g
e
r
e
l
e
ase-4-6 i
n
to
releas
e
-5-0
commit
|
commitdiff
|
tree
2014-12-09
M
ark Abraham
Version bumps
a
fte
r
new relea
s
e
commit
|
commitdiff
|
tree
2014-12-09
Mark
A
braham
Version 5
.
0
.
3
commit
|
commitdiff
|
tree
2014-12-08
Mark
Abraham
Merge "Merge rel
e
ase-5-0 into mas
t
er
"
commit
|
commitdiff
|
tree
2014-12-08
Mark Abra
h
am
Fix group
-
scheme bu
g
with changing
L
J parameters in F
E
commit
|
commitdiff
|
tree
2014-12-08
Mark
A
braham
Add basic GPU
support fo
r
g
m
x tune-pme
commit
|
commitdiff
|
tree
2014-12-05
Mark Abraham
Clean u
p
non-PM
E
part of ewald module
commit
|
commitdiff
|
tree
2014-12-05
Mark Abraham
Make mdrun p
r
int the list o
f
compatible G
P
U
s
commit
|
commitdiff
|
tree
2014-12-05
Mark Abraham
Move threading sup
p
ort into
listed-fo
r
ces modul
e
commit
|
commitdiff
|
tree
2014-12-05
M
ark Abraham
Created do_f
o
rce_li
s
ted and m
o
ved code
t
o the module
commit
|
commitdiff
|
tree
2014-11-27
Ma
r
k Ab
r
a
ham
Conve
r
t remai
n
ing cal
l
ers
of do_
f
orce to C++
commit
|
commitdiff
|
tree
2014-11-27
Mark Abra
h
am
Remove
u
se of
i
nteraction_mask_indices on BG/Q
commit
|
commitdiff
|
tree
2014-11-27
Ma
r
k
A
braham
Merge bra
n
c
h re
l
e
a
se-4-6 into re
l
ea
s
e-5-0
commit
|
commitdiff
|
tree
2014-11-27
M
a
rk Abra
h
am
Me
r
g
e "Merge release
-
5-0 into master"
commit
|
commitdiff
|
tree
2014-11-26
Ma
r
k Abraham
Fi
x
trjconv modifying f
r
.
tim
e
u
n
n
eces
s
ar
i
ly
commit
|
commitdiff
|
tree
2014-11-26
Mark Abraham
M
o
ve code to d
o
mdec module folder
commit
|
commitdiff
|
tree
2014-10-17
Mark Abraham
Ex
t
e
n
d gmock to
turn off s
o
c
k
et listener
commit
|
commitdiff
|
tree
2014-10-17
Mark Abra
h
a
m
Move co
d
e
to wha
t
will beco
m
e the ewald m
o
dule
commit
|
commitdiff
|
tree
2014-10-15
Mark Abraham
Convert
e
d m
a
ny integrator-loop fil
e
s
to C
+
+
commit
|
commitdiff
|
tree
2014-10-13
Mark Ab
r
ah
a
m
Merge release-4-
6
i
nt
o
relea
s
e-5-0
commit
|
commitdiff
|
tree
2014-10-09
M
ar
k
Abrah
a
m
Fixed minor issu
e
with NP
T
conserved en
e
rgy
commit
|
commitdiff
|
tree
2014-10-09
Mark A
b
r
aham
Cl
e
an up cshake() an
d
resolve
o
ld iss
u
e
s
commit
|
commitdiff
|
tree
2014-10-06
Mark A
b
raham
Fix trj
c
o
n
v -split not closing files
commit
|
commitdiff
|
tree
2014-10-03
Mark Abraham
Move pair-inte
r
action
c
ode into list
e
d-forces mod
u
l
e
commit
|
commitdiff
|
tree
2014-10-03
Mark Abraham
Uni
t
e code for h
a
ndling listed pairs
commit
|
commitdiff
|
tree
2014-10-01
Mar
k
Abraham
Merge relea
s
e-5-0 into
m
aster
commit
|
commitdiff
|
tree
2014-10-01
Mark Abra
h
am
Versi
o
n bumps after new release
commit
|
commitdiff
|
tree
2014-10-01
Mark Abr
a
h
am
Ver
s
i
o
n 5
.
0
.
2
commit
|
commitdiff
|
tree
2014-09-29
M
ar
k
Abraham
Mer
g
e "M
e
rge release-4-6 into releas
e
-
5
-0" into release-5-0
commit
|
commitdiff
|
tree
2014-09-23
M
ark Abraham
Ren
a
med bo
n
ded module as
'
listed-forces'
commit
|
commitdiff
|
tree
2014-09-23
Mark
Abraham
Re
f
actor mdr
u
n in
t
egrat
i
on
tests
commit
|
commitdiff
|
tree
2014-09-22
Mar
k
Abraham
Mo
r
e quotes
commit
|
commitdiff
|
tree
2014-09-18
Ma
r
k A
b
rah
a
m
Merge br
a
nch release-4-6 into re
l
e
a
se-5-0
commit
|
commitdiff
|
tree
2014-09-13
Mark A
b
raham
Teach git that some
files are bina
r
y
commit
|
commitdiff
|
tree
2014-09-12
Mark Abrah
a
m
Minor changes to mdrun -h
des
c
ripti
o
ns
commit
|
commitdiff
|
tree
2014-09-11
Mark Abraham
Remove doc
u
men
t
a
tion re
f
eren
c
es to optimize-fft
commit
|
commitdiff
|
tree
2014-09-11
M
a
r
k
Abrah
a
m
Convert domdec code to C++
commit
|
commitdiff
|
tree
2014-09-05
Mark Abraham
Ver
s
ion bumps
after
new release
commit
|
commitdiff
|
tree
2014-09-05
Mark Abrah
a
m
Version 5
.
0
.
1
commit
|
commitdiff
|
tree
2014-09-04
M
a
r
k Abr
a
ham
Created
b
o
nde
d
mod
u
le
commit
|
commitdiff
|
tree
2014-09-03
Mar
k
Abraham
Fix m
i
s-use of fa
b
s in
LAP
A
CK
commit
|
commitdiff
|
tree
2014-09-03
Mark
A
braha
m
More hacking to g
e
t
t
h
e template to dete
c
t and build
commit
|
commitdiff
|
tree
2014-09-01
Ma
r
k Abraham
F
ix and
d
ocument issues with template
.
cpp
commit
|
commitdiff
|
tree
2014-09-01
Mark
A
br
a
ham
Merge "Merge
b
ranch rele
a
se-4-6 in
t
o release-5-0" int
o
.
.
.
commit
|
commitdiff
|
tree
2014-09-01
Mark Abraham
Fixes and updates to B
l
u
e
G
e
ne/Q support
commit
|
commitdiff
|
tree
2014-09-01
Mark Ab
r
aham
Mer
g
e branch release-4
-
6 into
release-5-0
commit
|
commitdiff
|
tree
2014-09-01
Ma
r
k Abraham
Merge "
M
e
rge
br
a
n
c
h rele
a
se-4-6 into re
l
ea
s
e-5-0
"
in
t
o
.
.
.
commit
|
commitdiff
|
tree
2014-08-29
Mark Abraham
Ve
r
sio
n
bump a
f
ter
4
.
6
.
7
commit
|
commitdiff
|
tree
2014-08-29
Mark Abraham
Me
r
ge branch release-4
-
6
into
r
elease-5-0
commit
|
commitdiff
|
tree
2014-08-23
Mark Abra
h
am
Generalize markdown configuration
machinery
commit
|
commitdiff
|
tree
2014-08-23
M
a
r
k
Abraham
Unif
y
docume
n
tation for webpage build
commit
|
commitdiff
|
tree
2014-08-22
Ma
r
k Abraham
F
ix zli
b
usage
with TNG
commit
|
commitdiff
|
tree
2014-08-21
Mark Abraham
Fix mis-use of fab
s
in
L
APACK
commit
|
commitdiff
|
tree
2014-08-17
Ma
r
k Abraham
Remove mdrun -seppot
commit
|
commitdiff
|
tree
2014-08-16
Mark Abra
h
am
Fix g
m
x tune_pme
w
it
h
LJ-PME
commit
|
commitdiff
|
tree
2014-08-16
Mark Abra
h
am
Fix wallcycle cou
n
ti
n
g w
i
th md-vv,
s
d and sd2
commit
|
commitdiff
|
tree
2014-08-11
Mark Abra
h
am
Add depressin
g
quot
e
commit
|
commitdiff
|
tree
2014-07-29
Mark A
b
raham
Converted md_support
.
c to C++
commit
|
commitdiff
|
tree
2014-07-16
Mark Ab
r
aham
Quiet
g
cc-4
.
8 warni
n
gs ab
o
ut unused results
commit
|
commitdiff
|
tree
2014-07-09
Mark Abraham
Name
t
he tar
b
all how we like it
commit
|
commitdiff
|
tree
2014-07-09
Mark
A
braha
m
Quie
t
en repeated cmake
r
uns
commit
|
commitdiff
|
tree
2014-07-08
Mark Abraham
Remove bOK fr
o
m MD loop
commit
|
commitdiff
|
tree
2014-07-07
Ma
r
k Abra
h
am
Fix tarball
and i
n
stall, particularly for I
N
STALL
commit
|
commitdiff
|
tree
next