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Update use of gpu_id in Jenkins
2018-03-20
Mark Abraham
Up
d
ate
use
o
f gpu_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Berk Hess
D
isallow single
simulation with
multisim
commit
|
commitdiff
|
tree
2018-03-19
Mark
A
b
raham
Fix VSX SIMD wi
t
h gcc 8
commit
|
commitdiff
|
tree
2018-03-16
Ber
k
He
s
s
Correct PMF sign er
r
or in AWH bias sharing
commit
|
commitdiff
|
tree
2018-03-14
Ber
k
H
ess
Impr
o
v
e
i
n
ter-sim
u
latio
n
signa
l
ing
commit
|
commitdiff
|
tree
2018-03-14
Berk Hess
Fix
mdrun si
g
nall
i
ng
w
i
t
h
A
WH bias sharin
g
commit
|
commitdiff
|
tree
2018-03-13
Berk
Hess
Add
A
W
H
fixes
t
o release note
s
commit
|
commitdiff
|
tree
2018-03-13
Ber
k
Hess
F
i
x AWH e
n
semble chec
k
pointing
commit
|
commitdiff
|
tree
2018-03-13
Berk He
s
s
Fix
AWH
deconvolution when sharing a bia
s
commit
|
commitdiff
|
tree
2018-03-13
Szilárd P
á
ll
Fix c
l
ang 6
.
0 with CUDA 9
.
0
commit
|
commitdiff
|
tree
2018-03-09
Berk Hess
C
orrect
p
d
b
2gmx -
m
issing option
commit
|
commitdiff
|
tree
2018-03-06
Mark Abraham
Fix
e
d d
v
dlambd
a
for
SHAKE + F
E
commit
|
commitdiff
|
tree
2018-03-05
Szil
á
rd Páll
A
d
d to
t
he contributor section
commit
|
commitdiff
|
tree
2018-03-01
Berk Hess
Detect AMD SMT topology
commit
|
commitdiff
|
tree
2018-02-27
Mark Abra
h
a
m
Fix GPU utils test
commit
|
commitdiff
|
tree
2018-02-26
Mark Abraham
Permit define
.
mdp
f
ield to as
s
ign values
commit
|
commitdiff
|
tree
2018-02-26
Mark Abraha
m
Organize fo
r
re
c
ording 2
0
16
-
e
r
a release notes and
a
dd
.
.
.
commit
|
commitdiff
|
tree
2018-02-23
Berk He
s
s
Fix md inte
g
r
a
tor wi
t
h Nose-Hoove
r
coupl
i
ng
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Merge branch re
l
e
a
s
e-2016 in
t
o
releas
e
-2018
commit
|
commitdiff
|
tree
2018-02-16
M
ark
Abr
a
ham
B
umped patch ver
s
ion
f
or next re
l
ease
commit
|
commitdiff
|
tree
2018-02-16
Ber
k
Hess
Correct mul
t
isim MPI ba
r
rier
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Version 2016
.
5
commit
|
commitdiff
|
tree
2018-02-14
Mark Abr
a
ham
Merge bra
n
c
h
release-2016 into
r
e
lease-2
0
18
commit
|
commitdiff
|
tree
2018-02-14
Berk
Hess
Fix range b
u
g in add_selection
_
g
r
oups i
n
t
n
gio
.
cpp
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Fix grompp net charge check
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Fix grompp
net char
g
e check
commit
|
commitdiff
|
tree
2018-02-14
Mark Ab
r
aham
Pr
e
pare rel
e
a
se
notes
f
or 2
0
18
.
1
commit
|
commitdiff
|
tree
2018-02-13
M
ark
Abraham
Use
death test only wh
e
n
s
upported
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Me
r
ge "
M
erge branch rel
e
a
s
e-2016
in
t
o release-2018
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mark Abr
a
h
a
m
Merge branch r
e
l
ease-2016
i
nto relea
s
e-2018
commit
|
commitdiff
|
tree
2018-02-06
Mark
Abraham
Preve
n
t log file
e
n
e
rg
y
average printing
d
ivi
d
ing by
.
.
.
commit
|
commitdiff
|
tree
2018-01-24
Mark
A
braha
m
Move Windows ic
c
config to post-submit test
i
ng
commit
|
commitdiff
|
tree
2018-01-18
B
e
rk He
s
s
Fix COMM removal on part of
the system
commit
|
commitdiff
|
tree
2018-01-17
Al
e
ksei
Iu
p
i
n
ov
Fi
x
box scaling in PM
E
mixed mode
commit
|
commitdiff
|
tree
2018-01-17
Be
r
k
Hess
Re-
e
nable GPU with wa
l
ls and 1 energy group
commit
|
commitdiff
|
tree
2018-01-16
Be
r
k Hess
Avoid mdru
n
echoi
n
g "No op
t
io
n
-mu
l
ti
"
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
Bumped
v
ersio
n
for next patch release
commit
|
commitdiff
|
tree
2018-01-11
M
ark Abraham
Ve
r
s
ion 2018
commit
|
commitdiff
|
tree
2018-01-11
M
ark Abraham
Announce in use
r
log files that features
are depre
c
a
t
ed
.
commit
|
commitdiff
|
tree
2018-01-11
Roland Sc
h
ul
z
Fix GM
X
_ENA
B
LE_AVX512_TES
T
S being
internal
commit
|
commitdiff
|
tree
2018-01-10
Mark Abraha
m
Fix automated GPU ID assignment
commit
|
commitdiff
|
tree
2018-01-10
Szilárd Páll
User guide
u
pdates to
GPU
s
ec
t
i
o
n
commit
|
commitdiff
|
tree
2018-01-10
Szilárd P
á
ll
Re
l
ease notes t
w
e
a
ks
commit
|
commitdiff
|
tree
2018-01-10
Mark A
b
raham
Add
release
n
otes to s
o
urce repo
commit
|
commitdiff
|
tree
2018-01-10
E
r
i
k Lind
a
hl
Improv
e
pdb2
g
mx for nonstandard residue
t
ypes
commit
|
commitdiff
|
tree
2018-01-10
Szilár
d
Páll
Ins
t
all gui
d
e updates
commit
|
commitdiff
|
tree
2018-01-10
Szilárd
Páll
Enviro
n
ment variable
docs maintena
n
ce
commit
|
commitdiff
|
tree
2018-01-10
Aleksei I
u
p
inov
Do no
t
p
r
i
nt
P
M
E counter b
r
eakdown if it's empty
commit
|
commitdiff
|
tree
2018-01-10
Ma
r
k Abraha
m
Ha
n
dle erro
n
eous c
o
mma
n
d
lin
e
args bett
e
r
commit
|
commitdiff
|
tree
2018-01-10
Erik
L
i
nda
h
l
Clarif
i
ed g
m
x rmsf documentation
commit
|
commitdiff
|
tree
2018-01-09
M
a
r
k Abraham
Clean up u
s
er guide for re
l
ease
commit
|
commitdiff
|
tree
2018-01-09
Mark Abraham
M
erge branch re
l
ease
-
2016 into release-2018
commit
|
commitdiff
|
tree
2018-01-09
Berk He
s
s
Do not
turn
o
n DLB at re
p
lica excha
n
ge
commit
|
commitdiff
|
tree
2018-01-04
Erik Lind
a
hl
Implement ch
a
nges for CMake poli
c
y 0068
commit
|
commitdiff
|
tree
2018-01-04
Mark Ab
r
ah
a
m
Add tes
t
c
onfig of GPU build
o
n
s
l
a
ve wi
t
hout GPU
commit
|
commitdiff
|
tree
2018-01-04
Paul
B
auer
F
i
x gmx
m
s
d
when usi
n
g CO
M
r
e
moval an
d
molecules
commit
|
commitdiff
|
tree
2018-01-03
Erik L
i
ndahl
Fix index error in gmx chi
commit
|
commitdiff
|
tree
2018-01-03
Paul Bauer
Correct dihedral restrai
n
t s
e
ction
i
n
Manu
a
l
commit
|
commitdiff
|
tree
2018-01-03
E
rik
L
indahl
Avoid
FTZ triggeri
n
g
s
i
md tes
t
failures
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Fix
OpenCL
c
o
m
piles on Mac OS
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
I
m
prove manual from com
m
e
nts by
G
ang
L
iu
commit
|
commitdiff
|
tree
2018-01-02
Er
i
k Lindahl
Ma
k
e it explicit t
h
a
t time units ap
p
ly
t
o begin/end
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
E
r
ik L
i
nd
a
hl
D
o
n't require matching names bet
w
een rtp and tdb files
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
D
o
n't
w
rite reference pull group 0 to log
commit
|
commitdiff
|
tree
2017-12-30
Mark Ab
r
aham
Fi
r
st
r
ele
a
se ca
n
did
a
t
e
f
o
r version 2018
commit
|
commitdiff
|
tree
2017-12-26
Erik
L
inda
h
l
Fix bu
i
l
ds on ARM
&
clari
f
y (ARM) GPU sup
p
ort
commit
|
commitdiff
|
tree
2017-12-22
Mark Abraham
Merg
e
branch release-20
1
6 into release-2018
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Me
r
ge branch rel
e
ase-5-1 into relea
s
e-2016
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Bump mino
r
vers
i
on for theoretical new
release
commit
|
commitdiff
|
tree
2017-12-21
Pascal
Merz
Docu
m
entatio
n
and fixes for physi
c
al vali
d
ation
commit
|
commitdiff
|
tree
2017-12-21
Ma
r
k Abraham
Update do
u
ble-prec
i
sion test configura
t
ion
s
commit
|
commitdiff
|
tree
2017-12-21
Roland Sc
h
ulz
Update c
h
e
c
k
s for Bui
l
d
OwnFFT
commit
|
commitdiff
|
tree
2017-12-20
Mark Abraham
Use new defaultRealTolera
n
ce() to s
t
abilise some
t
ests
commit
|
commitdiff
|
tree
2017-12-20
Mark
Abrah
a
m
Merge "Merge bra
n
ch release-201
6
into
r
el
e
ase-2
0
18
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Mark
A
braham
Merge bra
n
ch releas
e
-20
1
6 into release-2018
commit
|
commitdiff
|
tree
2017-12-19
Mark A
b
raham
Th
i
rd
beta release
o
f 2018
commit
|
commitdiff
|
tree
2017-12-19
Mark
A
braham
F
i
x table tests and improve table constructi
o
n
commit
|
commitdiff
|
tree
2017-12-19
B
erk
Hess
M
ake oversubs
c
ription warning co
n
s
i
stent
commit
|
commitdiff
|
tree
2017-12-19
Carsten
K
utzner
Fi
x
electri
c
f
iel
d
.
mdp documentation
commit
|
commitdiff
|
tree
2017-12-19
Eri
k
L
i
ndahl
Use reduced de
f
ault tolerances for tpx comparis
o
n
commit
|
commitdiff
|
tree
2017-12-18
Roland Schu
l
z
Fix cma
k
e
erro
r
with em
a
cs
l
ock f
i
les in plac
e
commit
|
commitdiff
|
tree
2017-12-17
Rolan
d
S
ch
u
lz
C
h
ange avx_128_fma bu
i
ld
to double
commit
|
commitdiff
|
tree
2017-12-17
R
o
la
n
d Schulz
Support Simd4N for
S
i
m
dRealWidth<4
commit
|
commitdiff
|
tree
2017-12-14
Er
i
k Lin
d
ahl
Fix P
B
C error in gmx_spat
i
al
commit
|
commitdiff
|
tree
2017-12-14
Mark Abraham
Merge
"
Merge
b
r
anch r
e
lease-2016
into release-2
0
1
8
.
.
.
commit
|
commitdiff
|
tree
2017-12-12
Erik Lindahl
Disallow a
s
c
i
i form
a
ts for gmx trjcat
commit
|
commitdiff
|
tree
2017-12-12
Mark Abraham
Improve grompp
m
is
s
ing-par
a
m
eters err
o
r message
commit
|
commitdiff
|
tree
2017-12-12
Mark Ab
r
aham
M
er
g
e branch
r
e
lease-2016 into re
l
ease-201
8
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Secon
d
b
eta release of 201
8
commit
|
commitdiff
|
tree
2017-12-11
Erik
Lin
d
a
h
l
Remo
v
e
d
uplicated lines fro
m
O
P
LS ffbonded
.
itp
commit
|
commitdiff
|
tree
2017-12-11
Roland S
c
hulz
Replace intrinsic with
i
nl
i
ne
a
s
m
for AVX512 un
i
t test
commit
|
commitdiff
|
tree
2017-12-11
Erik Lindah
l
Don't wa
r
n about NVML cl
o
cks
that are at m
a
x
commit
|
commitdiff
|
tree
2017-12-11
Berk Hess
Add
grompp note
for PR pcouple + position
restraints
commit
|
commitdiff
|
tree
2017-12-10
Eri
k
Li
n
dahl
Revert "Disable
default-on NVM
L
support
in C
M
ake"
commit
|
commitdiff
|
tree
2017-12-07
E
rik
Lindahl
Added c
o
ol quote from
Viveca's
d
efense
commit
|
commitdiff
|
tree
2017-12-07
Roland S
c
h
u
lz
Fix AWH te
s
t accuracy
commit
|
commitdiff
|
tree
2017-12-07
Berk
H
e
ss
Choose faster n
b
n
x
n SIMD ker
n
e
ls on AMD Zen
commit
|
commitdiff
|
tree
2017-12-07
Roland
Schulz
Fix
exp
t
e
st for ICC in double
commit
|
commitdiff
|
tree
2017-12-07
Rolan
d
Schulz
Fix RelWi
t
h
As
s
ert with ICC
commit
|
commitdiff
|
tree
2017-12-07
A
l
e
ks
e
i
Iupinov
Relaxed precision in spline
i
nterpolation tests
commit
|
commitdiff
|
tree
next