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Separated responsibility for consistency checking
2017-07-24
M
a
rk
Abraham
Separated responsibi
l
i
t
y for consis
t
e
n
cy c
h
e
c
k
ing
commit
|
commitdiff
|
tree
2017-07-24
Mark Abraham
R
e
move unnecessary
G
PU checking code
commit
|
commitdiff
|
tree
2017-07-20
Mark
Abrah
a
m
Cleaned up
b
UseGpu
i
n r
u
nner
commit
|
commitdiff
|
tree
2017-07-20
P
e
ter Kasson
Rework a
n
d ren
a
m
e gmx
_
sel
e
c
t_gpu_ids
commit
|
commitdiff
|
tree
2017-07-20
Mark A
b
raham
Sto
p
dupl
i
cate printi
n
g
of det
e
cted GPUs
commit
|
commitdiff
|
tree
2017-07-20
Mark
A
b
raha
m
Fix use of GMX_
S
IM
D
in own-fftw build
commit
|
commitdiff
|
tree
2017-07-18
Ma
r
k Abraham
C
onv
e
rted some const poi
n
t
e
rs into
c
on
s
t ref
e
re
n
ces
.
.
.
commit
|
commitdiff
|
tree
2017-07-18
Mark Abraham
Eliminated pick
_
nbnxn_resou
r
ces
commit
|
commitdiff
|
tree
2017-07-13
Mark
Abraham
More u
p
dates
to t
e
s
t
ing matrix
commit
|
commitdiff
|
tree
2017-07-10
Cars
t
en Kutzner
Ad
d
ed m
i
s
s
ing
.
mdp f
i
le doc
u
men
t
ation for the enforced
.
.
.
commit
|
commitdiff
|
tree
2017-06-09
Ca
r
sten Kutzner
Moved e
s
sential dyna
m
ics initi
a
lization
c
all
i
nto do
_
md
(
)
commit
|
commitdiff
|
tree
2017-06-09
Berk
Hess
Replace iso
b
y in
s
t
e
ad of
commit
|
commitdiff
|
tree
2017-06-09
Carsten Kutzner
A
dop
t
and
d
ocum
e
nt imp
l
ementati
o
n policy for M
D
modules
commit
|
commitdiff
|
tree
2017-06-08
B
erk Hess
Fix COM p
u
ll for
c
e with SD
commit
|
commitdiff
|
tree
2017-06-07
Berk Hess
Avoid grompp charge warning
with roundin
g
commit
|
commitdiff
|
tree
2017-06-05
Szilárd
Páll
Add CUDA
8
.
0 + SIMD pr
e
-submit test
commit
|
commitdiff
|
tree
2017-06-04
Ber
k
Hess
Fi
x
chec
k
point reading
w
i
thout energy his
t
ory
commit
|
commitdiff
|
tree
2017-05-30
M
ark Abraham
Fix NVML error messages
commit
|
commitdiff
|
tree
2017-05-29
Jiri
K
r
aus
Update Find
N
VML to fix #2061
commit
|
commitdiff
|
tree
2017-05-27
Be
r
k Hess
Made duplicate atoms in bonde
d
s an e
r
ror
commit
|
commitdiff
|
tree
2017-05-23
Erik Lindahl
Updated
coo
l
qu
o
tes
commit
|
commitdiff
|
tree
2017-05-23
Berk Hess
Ad
d
conserv
e
d qua
n
t
it
y
f
o
r Berendsen P-couple
commit
|
commitdiff
|
tree
2017-05-23
Szilárd Páll
A
dd ba
s
ic doxy
g
en for
th
e
Verlet no
n
b
onded module
commit
|
commitdiff
|
tree
2017-05-23
Berk
He
s
s
Add conserve
d
q
.
for PR and Berendsen T-coup
l
e
commit
|
commitdiff
|
tree
2017-05-23
Berk Hess
Make DD setup obey PME restrictions
commit
|
commitdiff
|
tree
2017-05-22
B
e
rk Hess
I
ntrod
u
c
e ObservablesHistory con
t
ainer
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
F
i
x LYN charges in amber03
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Fi
x
amber
0
3
HIP charges
commit
|
commitdiff
|
tree
2015-07-05
T
e
emu Mu
r
t
ola
Improve g
m
x help
-
export Sphinx rebu
i
ld behavi
o
r
commit
|
commitdiff
|
tree
2014-01-08
Peter
K
asson
C
heckpointing fix for
N
ative
C
l
i
ent
commit
|
commitdiff
|
tree
2013-12-29
Peter Kasson
Patch f
o
r
N
ative C
l
ient bui
l
ds
.
commit
|
commitdiff
|
tree
2013-02-28
Peter Kasson
Declarat
i
on-definition consistency nbxn_cuda_wait_
g
pu
.
commit
|
commitdiff
|
tree