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Add option for external pull potential
2016-03-31
Berk
H
ess
Add
o
ption for external pul
l
p
otential
commit
|
commitdiff
|
tree
2016-03-31
Szilárd Páll
refactor CUDA texture-ba
s
ed table initial
i
z
ation
commit
|
commitdiff
|
tree
2016-03-31
Szilard
P
all
a
v
o
id CPU oversub
s
cripti
o
n wit
h
GPUs
commit
|
commitdiff
|
tree
2016-03-30
Szil
á
r
d Páll
L
J
combination rule
ker
n
els for O
p
en
C
L
commit
|
commitdiff
|
tree
2016-03-30
Szil
á
rd Páll
Re-enable i-atom type lo
c
al mem prefetch in OpenCL
commit
|
commitdiff
|
tree
2016-03-30
Teemu Murtola
Make in
c
lud
e
sorter
.
p
y
work with
D
oxygen 1
.
8
.
10+
commit
|
commitdiff
|
tree
2016-03-30
S
z
ilár
d
Páll
Describe
A
M
D
APPSDK
3
.
0 i
s
sues in the guide
commit
|
commitdiff
|
tree
2016-03-30
Te
e
mu
M
u
rtola
Fix e
r
r
o
r reporting
f
or docum
e
n
tation build
commit
|
commitdiff
|
tree
2016-03-30
Mark
Ab
r
aham
Clean up vsi
t
e
c
o
de
commit
|
commitdiff
|
tree
2016-03-22
C
a
rsten Kutzner
Clean-u
p
code for swap
c
oords
.
commit
|
commitdiff
|
tree
2016-03-22
Berk Hess
L
J combination rule kernels f
o
r C
U
D
A
commit
|
commitdiff
|
tree
2016-03-19
Mark A
b
raham
Add
more con
s
t
c
orrectness
commit
|
commitdiff
|
tree
2016-03-19
M
ark
A
braham
I
mprov
e
d some mdrun int
e
g
ration test
s
commit
|
commitdiff
|
tree
2016-03-18
Viveca Lind
a
hl
Added pu
l
l coordina
t
e geometry a
n
g
l
e
.
commit
|
commitdiff
|
tree
2016-03-18
David
van de
r
S
p
oel
Fix
e
d division by z
e
r
o in po
l
arize
.
commit
|
commitdiff
|
tree
2016-03-18
Nicholas Bree
n
V
arious mino
r
spelling fi
x
es - messages and code com
m
en
t
s
.
.
.
commit
|
commitdiff
|
tree
2016-03-17
C
a
rsten Kutzner
Fix membed ini
t
ializ
a
tion
commit
|
commitdiff
|
tree
2016-03-10
M
a
rk Abraham
Require 2015 versio
n
for MSVC
commit
|
commitdiff
|
tree
2016-02-27
Berk Hess
Remove
epsfa
c
f
r
om
GPU
k
e
rn
e
l inner-loops
commit
|
commitdiff
|
tree
2016-02-23
M
a
rk A
b
r
a
ham
Replace cpp
c
heck suppression in ch
e
ckpoint code
commit
|
commitdiff
|
tree
2016-02-16
Mark Abraham
Merge
branch
r
ele
a
se-5-0 i
n
to relea
s
e
-
5-1
commit
|
commitdiff
|
tree
2016-02-14
M
a
rk Abraham
Re-gene
r
ate
d
eps for fi
g
ure 4
.
8
commit
|
commitdiff
|
tree
2016-02-10
Ma
r
k Abra
h
am
Re-remove
*
_s
t
ochd_state f
u
n
c
t
ion
de
c
larations
commit
|
commitdiff
|
tree
2016-02-10
Erik Lind
a
hl
S
c
alar functions mimic
k
ing
t
he SIM
D
i
nte
r
f
ace
commit
|
commitdiff
|
tree
2016-02-08
Mark Abraham
Merg
e
branch rel
e
ase-5
-
0 into release-
5
-1
commit
|
commitdiff
|
tree
2016-02-06
Mark
A
braham
Me
r
g
e branch re
l
ease-5-1
commit
|
commitdiff
|
tree
2016-02-03
M
a
rk Abraham
Bumpe
d
patch number
t
o prepare for futu
r
e 5
.
1
.
3 re
l
e
a
se
commit
|
commitdiff
|
tree
2016-02-03
Mar
k
Abraham
V
er
s
io
n
5
.
1
.
2
commit
|
commitdiff
|
tree
2016-02-03
M
ark Abraha
m
Merge re
l
ease-5-0 into release-5-1
commit
|
commitdiff
|
tree
2016-01-28
Mark Abraham
Merge
branch release
-
5-1
commit
|
commitdiff
|
tree
2016-01-28
M
a
rk Abraham
Avoid FP exception
commit
|
commitdiff
|
tree
2016-01-27
Mark Abraham
Merge branch releas
e
-
5
-
1
commit
|
commitdiff
|
tree
2016-01-27
M
a
r
k Abraham
Remov
e
bNotLastFrame
commit
|
commitdiff
|
tree
2016-01-26
Mark Abrah
a
m
Fix
d
e
f
ault
f
or GMX_USE_
N
V
M
L
commit
|
commitdiff
|
tree
2016-01-25
Mark Abraham
Merge bran
c
h relea
s
e-5
-
1
commit
|
commitdiff
|
tree
2016-01-12
Mark Abraham
Me
r
ge
b
ra
n
ch r
e
lease-
5
-0 into rele
a
se-5-
1
commit
|
commitdiff
|
tree
2016-01-08
Mark
Abraham
Mer
g
e br
a
nch
release
-
5-1
commit
|
commitdiff
|
tree
2016-01-07
Mark A
b
ra
h
am
Fix some mdrun head
e
r depende
n
cie
s
commit
|
commitdiff
|
tree
2016-01-07
M
ark
A
b
raha
m
Avoid mo
r
e C++
bindings for
M
PI
commit
|
commitdiff
|
tree
2016-01-07
Mark
Abraham
Stop usi
n
g
U
N
DE
F
INED as
name of a symbo
l
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraham
R
e
move fields used
o
nly for
S
D2
commit
|
commitdiff
|
tree
2016-01-07
Mark Ab
r
a
h
am
Bac
k
por
t
m
d
-
vv fixes
commit
|
commitdiff
|
tree
2016-01-06
Mark Abraham
Fix spuri
o
us gcc warning
commit
|
commitdiff
|
tree
2015-12-29
Berk
H
ess
Correct vector
c
h
eck of gmx
c
heck
commit
|
commitdiff
|
tree
2015-12-29
Tee
m
u Murtola
P
ackagi
n
g bui
l
d script for web site
commit
|
commitdiff
|
tree
2015-12-28
Mark Abraham
Merg
e
branch release-
5
-1
commit
|
commitdiff
|
tree
2015-12-27
Mark Abraham
Fix some OpenCL i
s
sues
commit
|
commitdiff
|
tree
2015-12-27
Berk
H
ess
Reorganized domdec init
i
aliz
a
tion
commit
|
commitdiff
|
tree
2015-12-24
Mark A
b
r
aham
Shel
l
code clea
n
up
commit
|
commitdiff
|
tree
2015-12-24
E
rik Lind
a
hl
IBM Power6 VMX ex
t
ended SIM
D
commit
|
commitdiff
|
tree
2015-12-17
M
a
rk Abrah
a
m
Simplified energy-s
u
m
m
ation code
commit
|
commitdiff
|
tree
2015-12-16
Berk H
e
ss
Add one eleme
n
t to st
a
te rvec arrays
commit
|
commitdiff
|
tree
2015-12-15
Erik Lindahl
C++ m
a
t
h function cleanup
commit
|
commitdiff
|
tree
2015-12-15
Teemu
Murtola
Move mai
n
.
*
, s
p
litter
.
*, gmx_omp_nth
r
eads
.
* to mdlib
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtol
a
Move readinp
.
* and warninp
.
* to
fileio/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murt
o
la
Move hardware
detection to h
a
r
d
ware/
commit
|
commitdiff
|
tree
2015-12-15
Teem
u
Murtola
Move
some
m
drun code
out of g
m
x
l
i
b/
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
Move disre
.
* and orires
.
* to listed-forces/
commit
|
commitdiff
|
tree
2015-12-12
Teemu
M
urt
o
la
Move put
_
atoms_in_box_omp() to s
i
m
_
util
.
*
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtol
a
R
e
m
ove topo
l
ogy -> fileio dependency
commit
|
commitdiff
|
tree
2015-12-10
Mark A
b
rah
a
m
Merge branch 'orig
i
n/release-5-1'
commit
|
commitdiff
|
tree
2015-12-08
M
a
rk Abraham
Merge branch 'r
e
l
e
ase-5-0' into
release-5-1
commit
|
commitdiff
|
tree
2015-12-08
Mark Ab
r
aham
F
i
x Trotter
i
ntegration
commit
|
commitdiff
|
tree
2015-12-03
M
a
r
k A
b
raham
R
e
mo
v
e mdrun -c
o
mpact
commit
|
commitdiff
|
tree
2015-12-03
T
e
emu Murto
l
a
Move str
d
b
.
*
t
o ut
i
lit
y
/
commit
|
commitdiff
|
tree
2015-12-02
Berk H
e
s
s
M
ade
t_input
r
ec cons
t
in PME load balancing
commit
|
commitdiff
|
tree
2015-12-02
Mar
k
Abraham
Remove twin-range scheme
commit
|
commitdiff
|
tree
2015-11-30
Mark Abra
h
am
Refactor hardware inf
o
rmation man
a
ge
m
ent
commit
|
commitdiff
|
tree
2015-11-25
Elton Car
v
alho
Rotate
Figure 8
.
2
in man
u
a
l
.
commit
|
commitdiff
|
tree
2015-11-24
Mark Abraham
Fix error in
m
ulti-sim comm
u
n
i
c
a
tio
n
commit
|
commitdiff
|
tree
2015-11-23
Mark Abraham
Update
a
nd expand pre-submit comm
i
t
matrix
commit
|
commitdiff
|
tree
2015-11-16
M
a
rk
A
braham
Remove t_adress
commit
|
commitdiff
|
tree
2015-11-16
Mark Abraham
Removed state_global f
r
om mdrun ener
g
y-summation
commit
|
commitdiff
|
tree
2015-11-16
Mark Abraham
Mer
g
e b
r
anch release-5-1
commit
|
commitdiff
|
tree
2015-11-15
Mark Ab
r
aham
Remo
v
e
AdResS
commit
|
commitdiff
|
tree
2015-11-11
Mark Abra
h
am
M
e
rge release-5
-
0 in
t
o
r
e
lease-
5
-1
commit
|
commitdiff
|
tree
2015-11-10
Mark A
b
raham
Bum
p
patch ve
r
sio
n
to pr
e
pare for 5
.
1
.
2
commit
|
commitdiff
|
tree
2015-11-04
Mark Abrah
a
m
Merg
e
bra
n
ch re
l
ease
-
5-1
commit
|
commitdiff
|
tree
2015-11-04
Mark Abraham
Even less moving from unique_ptr
commit
|
commitdiff
|
tree
2015-11-04
Mark Abr
a
ham
Version 5
.
1
.
1
commit
|
commitdiff
|
tree
2015-10-28
Mark Abraham
Suppr
e
ss warnings w
h
e
n
we ha
v
e Op
e
n
CL 2
.
0
s
u
p
port
commit
|
commitdiff
|
tree
2015-10-15
Sz
i
lárd Páll
Add CUDA nvcc
>
=7
.
0 support
commit
|
commitdiff
|
tree
2015-10-14
Mark
Abraham
Merge
release-5-0 into r
e
l
e
ase
-
5
-1
commit
|
commitdiff
|
tree
2015-10-14
Mark
Abraham
Version bumps a
f
ter release
commit
|
commitdiff
|
tree
2015-10-14
M
a
r
k Abraham
S
i
m
p
lif
y
genconf
commit
|
commitdiff
|
tree
2015-10-14
Ma
r
k
A
braha
m
Version 5
.
0
.
7
commit
|
commitdiff
|
tree
2015-10-13
Mark Abraham
Merge branch release-
4
-
6
into release-5-0
commit
|
commitdiff
|
tree
2015-10-13
Erik Lindahl
Replace GROMACS-sp
e
cific m
a
th funct
i
ons
w
ith C
+
+11
.
.
.
commit
|
commitdiff
|
tree
2015-10-07
Mark Ab
r
aha
m
Me
r
ge branc
h
release-5-
1
in
t
o master
commit
|
commitdiff
|
tree
2015-10-07
M
a
rk
Abraha
m
F
i
xe
d
FFTW detection status messa
g
e
l
ocatio
n
commit
|
commitdiff
|
tree
2015-10-05
Mar
k
A
b
raham
Merge rel
e
ase-5-0 into r
e
lease-5-1
commit
|
commitdiff
|
tree
2015-10-02
Mark Abraham
Temporarily test on a machine
w
ith
o
n
l
y
t
w
o
GPUs
commit
|
commitdiff
|
tree
2015-09-28
Mark
Ab
r
a
h
am
Elim
i
n
ate us
e
of typedefs
.
h
i
n kernel C code
commit
|
commitdiff
|
tree
2015-09-26
M
a
rk
Abraham
Fix reaction-field warn
i
ng messa
g
e
commit
|
commitdiff
|
tree
2015-09-22
Teemu Murtola
Move oenv
.
*
t
o fileio/
commit
|
commitdiff
|
tree
2015-09-16
Mark Abraham
R
emove GMX
_
NO
C
HARGEGROUPS
commit
|
commitdiff
|
tree
2015-09-16
Szilard Pal
l
Fix OpenCL build
commit
|
commitdiff
|
tree
2015-09-15
Mark Abraham
Merge branch release-
5
-1
commit
|
commitdiff
|
tree
2015-09-10
David van de
r
Spoel
Moved content from mdrun
.
h
t
o
sepa
r
ate headers
.
commit
|
commitdiff
|
tree
2015-09-08
Teemu
Murtola
Reduce coupling
betw
e
en refdat
a
and libxm
l
2
commit
|
commitdiff
|
tree
next