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Fix mdrun -nb auto -pme auto when GPUs are absent
2017-12-05
M
a
rk
A
braham
Fix mdrun -nb au
t
o
-
p
m
e au
t
o when GPUs
a
r
e abse
n
t
commit
|
commitdiff
|
tree
2017-11-12
Erik Lindahl
Only iss
u
e
FFT
w
ar
n
ing
m
essages on changes
commit
|
commitdiff
|
tree
2017-10-25
Mark Abrah
a
m
Teach
t
h
e copy
r
ight ch
e
cker about template
.
cpp
commit
|
commitdiff
|
tree
2017-10-06
Berk Hess
A
dd acceleratio
n
c
o
rrect
i
on VCM mode
commit
|
commitdiff
|
tree
2017-09-25
Berk
H
es
s
Put rerun
state
p
reparation
in a functi
o
n
commit
|
commitdiff
|
tree
2017-09-25
Berk Hess
Set global sta
t
e
on m
a
ste
r
rank onl
y
commit
|
commitdiff
|
tree
2017-09-06
Mark Abraham
Prepare Verlet sch
e
m
e later in ru
n
ner
commit
|
commitdiff
|
tree
2017-09-04
Erik Linda
h
l
More
S
IMD math ar
g
ument che
c
king
,
ad
d
ed unsafe opt
i
ons
commit
|
commitdiff
|
tree
2017-09-03
B
erk
H
e
ss
Pu
t
mdrun
options in structs
commit
|
commitdiff
|
tree
2017-09-02
Berk Hess
Fix m
d
run -nb o
p
tion pointer
commit
|
commitdiff
|
tree
2017-09-02
M
.
Eric Ir
r
g
ang
mak
e
a box para
m
e
te
r
cons
t
commit
|
commitdiff
|
tree
2017-08-31
M
.
Er
i
c Irrgang
Add more git
i
gnores
commit
|
commitdiff
|
tree
2017-08-30
M
.
Eric Irrgang
normalize some C header i
n
cludes
commit
|
commitdiff
|
tree
2017-08-30
M
.
Eric Irrgang
small precaution
i
n case *argc == 0
commit
|
commitdiff
|
tree
2017-08-29
Berk Hes
s
Mak
e
pull potential re
g
ist
r
ati
o
n thread-saf
e
commit
|
commitdiff
|
tree
2017-08-16
Mark Abraham
Remove duplicate GPU non-usage
hi
n
t
commit
|
commitdiff
|
tree
2017-08-16
Mark
A
b
ra
h
a
m
M
oved logging functi
o
n
alit
y
into GP
U
usag
e
report
commit
|
commitdiff
|
tree
2017-08-15
Berk Hess
Ad
d
O
penM
P
for ori
e
nt
a
t
i
o
n restraints
commit
|
commitdiff
|
tree
2017-08-15
B
erk Hess
Us
e
graph wit
h
o
r
ientation r
e
st
r
ai
n
ts
commit
|
commitdiff
|
tree
2017-08-15
Vedran Milet
i
ć
Mi
g
rate some
o
f the t
e
rminol
o
g
y pages
commit
|
commitdiff
|
tree
2017-08-15
V
e
dra
n
Milet
i
ć
Migrate th
e
documentation of the run-ti
m
e e
r
rors
commit
|
commitdiff
|
tree
2017-08-10
Mark Abraham
Clarify
dat
a
flow in GPU ta
s
k assignment
commit
|
commitdiff
|
tree
2017-08-07
Mark Abr
a
ham
Simplified handling o
f
GPU device IDs
commit
|
commitdiff
|
tree
2017-08-06
M
a
r
k
Abraham
Split
printha
r
dware from detecthardware
commit
|
commitdiff
|
tree
2017-08-03
Be
r
k Hess
Fix orientation rest
r
aint r
e
fere
n
ce
commit
|
commitdiff
|
tree
2017-07-27
M
.
Eric Irrgang
Prov
i
de ST
L
m
ake_unique
template f
u
nction
.
commit
|
commitdiff
|
tree
2017-07-24
Mark Abra
h
a
m
Separated responsibili
t
y for cons
i
stency
checking
commit
|
commitdiff
|
tree
2017-07-24
Mark
Abraham
R
e
mo
v
e unne
c
essary GPU ch
e
cking code
commit
|
commitdiff
|
tree
2017-07-20
Mark Abr
a
h
am
Clea
n
ed up bUs
e
G
p
u
in runner
commit
|
commitdiff
|
tree
2017-07-20
Pete
r
Kasson
Rework and r
e
nam
e
gmx
_
s
el
e
c
t
_
gpu_
i
ds
commit
|
commitdiff
|
tree
2017-07-20
Mark Abraham
Stop
d
upli
c
ate printing of detected GPUs
commit
|
commitdiff
|
tree
2017-07-20
M
a
rk A
b
r
a
h
am
Fix
u
se of GMX_SIMD in own-f
f
tw
b
u
ild
commit
|
commitdiff
|
tree
2017-07-18
Mark Abraham
Conver
t
ed
some const pointers
i
nto const refer
e
n
c
e
s
.
.
.
commit
|
commitdiff
|
tree
2017-07-18
Mark Abraham
Elimina
t
ed pick_nbnxn_resources
commit
|
commitdiff
|
tree
2017-07-13
Ma
r
k
A
b
ra
h
a
m
More
up
d
at
e
s to testing
matrix
commit
|
commitdiff
|
tree
2017-07-10
C
ar
s
ten Kut
z
ner
Added missing
.
mdp file
documentation for
t
he enforced
.
.
.
commit
|
commitdiff
|
tree
2017-06-09
Car
s
ten Kutzner
Mo
v
ed esse
n
tial dynamics ini
t
iali
z
at
i
on
c
a
l
l
into
do_md()
commit
|
commitdiff
|
tree
2017-06-09
Berk Hess
Replac
e
iso by instead of
commit
|
commitdiff
|
tree
2017-06-09
Carsten Kutzn
e
r
Adopt an
d
docum
e
nt impleme
n
tatio
n
p
olicy for MD
m
odules
commit
|
commitdiff
|
tree
2017-06-08
Berk Hess
Fix COM pull force w
i
t
h
SD
commit
|
commitdiff
|
tree
2017-06-07
Berk H
e
ss
Avoid gr
o
mpp charge warning wi
t
h rounding
commit
|
commitdiff
|
tree
2017-06-05
Szilárd
P
áll
A
dd
CU
D
A
8
.
0 + SIMD
p
r
e
-subm
i
t
t
e
s
t
commit
|
commitdiff
|
tree
2017-06-04
Berk Hess
Fix
ch
e
ckpoint re
a
ding without en
e
rgy history
commit
|
commitdiff
|
tree
2017-05-30
Mark Ab
r
aham
Fix NVML
e
rro
r
me
s
sage
s
commit
|
commitdiff
|
tree
2017-05-29
Ji
r
i Kra
u
s
Updat
e
F
i
ndNVML to f
i
x #2061
commit
|
commitdiff
|
tree
2017-05-27
Berk Hess
Made
duplicate atoms in bondeds an
err
o
r
commit
|
commitdiff
|
tree
2017-05-23
Eri
k
Li
n
dahl
Updated cool quotes
commit
|
commitdiff
|
tree
2017-05-23
Berk Hess
Add conserv
e
d qua
n
tity for Bere
n
d
s
en
P-couple
commit
|
commitdiff
|
tree
2017-05-23
S
zilárd Páll
Add
b
a
sic d
o
xyge
n
f
or the Verlet nonbonded
m
odule
commit
|
commitdiff
|
tree
2017-05-23
Berk
Hess
Add con
s
erved
q
.
for
P
R
and Berendsen T-coupl
e
commit
|
commitdiff
|
tree
2017-05-23
Berk Hess
M
a
ke
DD setup
o
bey PME
r
estric
t
ions
commit
|
commitdiff
|
tree
2017-05-22
Berk Hess
Introdu
c
e ObservablesHistor
y
container
commit
|
commitdiff
|
tree
2016-09-07
M
ar
k
Abraham
Fix LYN charges in amber03
commit
|
commitdiff
|
tree
2016-09-07
Mar
k
Abraham
Fix amber03 HIP cha
r
ges
commit
|
commitdiff
|
tree
2015-07-05
Teemu Murtola
Improv
e
gmx help -export
Sp
h
inx
re
b
u
i
ld behavi
o
r
commit
|
commitdiff
|
tree
2014-01-08
Peter K
a
s
son
Ch
e
ckpointi
n
g fix
f
o
r
Native
C
l
ient
commit
|
commitdiff
|
tree
2013-12-29
Peter Kasson
Patch for Native Cl
i
e
n
t builds
.
commit
|
commitdiff
|
tree
2013-02-28
Peter Kasson
Declaration-definition consistency nbxn_cuda_wait_g
p
u
.
commit
|
commitdiff
|
tree