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Fix cmake policy warning
2019-02-04
Roland Schulz
F
ix cmake
policy war
n
ing
commit
|
commitdiff
|
tree
2019-01-28
Roland Schulz
Resolve C++14 TODOs
commit
|
commitdiff
|
tree
2019-01-28
M
ar
k
Abraham
Bump CUDA requirem
e
nt to 9
.
0
commit
|
commitdiff
|
tree
2019-01-26
R
oland Schulz
Fix clang
w
arning
commit
|
commitdiff
|
tree
2019-01-25
Ro
l
and S
c
hu
l
z
Requ
i
re
C
++14
commit
|
commitdiff
|
tree
2019-01-25
Mark Abra
h
am
Require clang 3
.
6
commit
|
commitdiff
|
tree
2019-01-25
Mark A
b
raham
F
ix po
s
t
-su
b
m
it build
commit
|
commitdiff
|
tree
2019-01-25
Mark Ab
r
ah
a
m
Bu
m
p
r
e
quired
gcc compile
r
t
o
5
.
1
commit
|
commitdiff
|
tree
2019-01-25
M
a
rk A
b
raham
U
s
e native cmake C++11 supp
o
rt
commit
|
commitdiff
|
tree
2019-01-24
Paul
B
auer
Change
gcov to run on bs-mic
commit
|
commitdiff
|
tree
2019-01-23
Rolan
d
S
c
hulz
Rename gmx V
a
riant to An
y
commit
|
commitdiff
|
tree
2019-01-23
C
hristian B
l
au
Mult
i
dime
n
sional data in
c
ano
n
ical layout
.
commit
|
commitdiff
|
tree
2019-01-23
Paul Bauer
Introduce string c
o
mp
a
riso
n
function
commit
|
commitdiff
|
tree
2019-01-22
Berk Hess
Add u
t
ilit
y
method to NbnxnPairlis
t
G
p
u
commit
|
commitdiff
|
tree
2019-01-22
Berk Hess
Remove now usused GPU a
l
loc/free functio
n
s
commit
|
commitdiff
|
tree
2019-01-22
Ber
k
H
e
s
s
Convert Nbn
x
n
P
airlistG
p
u to C++
commit
|
commitdiff
|
tree
2019-01-22
M
a
r
k
Abrah
a
m
Remove ini
t
_md and
improve in
i
t_em
commit
|
commitdiff
|
tree
2019-01-22
Chris
t
o
p
h Junghans
g
m
x
ManageLmfi
t
.
cmake: enforce
u
sage of 7
.
0
commit
|
commitdiff
|
tree
2019-01-21
Szilárd Pá
l
l
Add CUDA
CC
7
.
5 (Turing)
s
u
p
p
ort with nvcc
commit
|
commitdiff
|
tree
2019-01-21
Berk Hess
Con
v
e
r
t nbnxn_atomda
t
a_
t
to C++
commit
|
commitdiff
|
tree
2019-01-21
Paul Baue
r
Refa
c
t
or Re
s
i
d
ueTypes
commit
|
commitdiff
|
tree
2019-01-18
P
aul Bauer
Ch
a
nge on
e
gmx_mt
o
p
_t
a
tom loop to C++
commit
|
commitdiff
|
tree
2019-01-18
Mark Ab
r
ah
a
m
Remo
v
e ctest
sec
t
i
o
n called simple
commit
|
commitdiff
|
tree
2019-01-18
M
.
Eric Irrgang
Remove
.
t
r
a
vis
.
yml Travis
-
CI c
o
nfig file
.
commit
|
commitdiff
|
tree
2019-01-17
Paul Ba
u
er
Change ResidueTypes to
c
lass
commit
|
commitdiff
|
tree
2019-01-16
M
a
r
k Abrah
a
m
Migrate test configuration off bs_mac
commit
|
commitdiff
|
tree
2019-01-16
Mark
Abra
h
am
Remo
v
e seve
r
al u
n
necess
a
ry
t
hings
commit
|
commitdiff
|
tree
2019-01-16
Be
r
k H
e
ss
Rename HostVector to PaddedHostVec
t
o
r
commit
|
commitdiff
|
tree
2019-01-15
M
a
rk Abraham
R
e
verted standar
d
Ext
e
r
n
alProject for FFTW download
commit
|
commitdiff
|
tree
2019-01-15
Roland Schulz
Req
u
ire c
m
ake 3
.
9
.
6
commit
|
commitdiff
|
tree
2019-01-15
Pa
u
l
Baue
r
Remo
v
e raw
p
oint
e
rs
i
n
index handli
n
g
commit
|
commitdiff
|
tree
2019-01-14
K
e
vin Boyd
Partial conversion
of gmx ms
d
to std::vector
commit
|
commitdiff
|
tree
2019-01-14
Paul Bauer
Refactor AtomPropertie
s
into C++
commit
|
commitdiff
|
tree
2019-01-13
K
evin Boyd
Add gr
o
mpp check fo
r
usage
of "
d
efine
"
field i
n
mdp
commit
|
commitdiff
|
tree
2019-01-11
P
a
ul
Ba
u
er
M
a
ke AtomProper
t
ies
c
l
a
ss
w
ith
Impl
commit
|
commitdiff
|
tree
2019-01-11
Mar
k
Abraham
Use
enum cl
a
ss f
o
r
grom
p
p d
i
rect
i
ves
commit
|
commitdiff
|
tree
2019-01-11
Mark Abraham
F
ix t
y
p
o
in release no
t
es
commit
|
commitdiff
|
tree
2019-01-11
Mark Abraham
A
d
d helper function
a
lity
for safer enum
e
rations
commit
|
commitdiff
|
tree
2019-01-11
Da
v
id van der Sp
o
el
Ad
d
ed
low-l
e
vel tests for improp
e
r dih
e
drals
.
commit
|
commitdiff
|
tree
2019-01-10
M
a
rk Abraha
m
Add
more checks for
d
ivisio
n
b
y zero
commit
|
commitdiff
|
tree
2019-01-10
Berk Hess
Split nbnxn_atomdata_ini
t
()
commit
|
commitdiff
|
tree
2019-01-10
Be
r
k
Hess
Change gri
d
p
ointe
r
s in nbnxn search to
r
eferen
c
es
commit
|
commitdiff
|
tree
2019-01-10
Berk Hess
S
p
lit
nbnxn_l
i
st_work_t and
c
hange to C++
commit
|
commitdiff
|
tree
2019-01-10
Paul Bauer
Add mtop compa
r
ison
function
commit
|
commitdiff
|
tree
2019-01-10
Berk H
e
s
s
U
se std::vector in NbnxnPairlistCpu
commit
|
commitdiff
|
tree
2019-01-09
Mark
A
bra
h
am
Fix eioNa
m
es
commit
|
commitdiff
|
tree
2019-01-09
Berk He
s
s
Fix g
c
c-8 release warnings in tng_io
commit
|
commitdiff
|
tree
2019-01-09
Berk Hess
Add
e
d
D
efau
l
tIni
t
ializati
o
nAllo
c
a
t
or
commit
|
commitdiff
|
tree
2019-01-09
Kevin
Boyd
C
l
ean up
P
ME load
b
a
la
n
cing struct
commit
|
commitdiff
|
tree
2019-01-07
Mark Abraham
Fi
n
ish rem
o
ving group
-
scheme
all-vs-a
l
l sup
p
or
t
commit
|
commitdiff
|
tree
2019-01-04
Berk
H
ess
Split nbnxn pairlist types
fo
r
CPU
a
nd GPU
commit
|
commitdiff
|
tree
2019-01-04
Berk
H
ess
Replace N
B
NXN_CPU_CLU
S
TER_I
_
SIZE by c_
n
b
n
xnCpuIClu
s
terSize
commit
|
commitdiff
|
tree
2019-01-04
Pau
l
B
a
uer
Change gm
x
_loc
a
ltop_t to
C+
+
commit
|
commitdiff
|
tree
2019-01-04
Szilárd Páll
Fix f
o
rmatting
w
arning
commit
|
commitdiff
|
tree
2019-01-04
Christoph J
u
nghan
s
g
mx
M
anageLmf
i
t
.
cmak
e
: e
n
force usage of 7
.
0
commit
|
commitdiff
|
tree
2018-12-30
David van der Spoel
Implemented native
n
o
rmal
mode ana
l
ysis t
e
sts
.
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
R
emove unused function
d
e
c
larations in update
.
h
commit
|
commitdiff
|
tree
2018-12-22
Paul Bauer
Fix mdrun -nb
GPU on non-gpu
builds
commit
|
commitdiff
|
tree
2018-12-22
Mark Abraham
F
ix u
n
u
sed
pa
r
ameter warnin
g
commit
|
commitdiff
|
tree
2018-12-22
Aleksei Iupino
v
Add a san
i
ty che
c
k for OpenCL devices
commit
|
commitdiff
|
tree
2018-12-22
Jiann
a
n Liu
Mis
s
ing factor of 2 in cos-accel
e
ration
commit
|
commitdiff
|
tree
2018-12-11
Paul Bauer
Prop
e
rly
check for
MSV
C
in bu
i
ld script
commit
|
commitdiff
|
tree
2018-12-11
Szilár
d
Páll
Tweak
t
he bon
d
e
d G
P
U energy copy/w
a
it operations
commit
|
commitdiff
|
tree
2018-12-11
Berk Hess
Fix update
groups with 2D/3
D
DLB
commit
|
commitdiff
|
tree
2018-12-11
Berk Hess
Make lar
g
e
PME grid
s
work on GPU
commit
|
commitdiff
|
tree
2018-12-11
Ber
k
Hess
D
o
cument m
d
run mdp option modification
commit
|
commitdiff
|
tree
2018-12-10
P
ascal
M
erz
Failproof sig
n
al co
n
version
commit
|
commitdiff
|
tree
2018-12-10
P
au
l
Bauer
Make releas
e
notes htm
l
only
commit
|
commitdiff
|
tree
2018-12-10
P
a
ul Bauer
Change toctree depth
i
n PDF manual
commit
|
commitdiff
|
tree
2018-12-09
Mark Abr
a
h
am
Fi
x
POWER8
and POWER9 bui
l
d
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
More fixes fo
r
ImageMagick
test script
commit
|
commitdiff
|
tree
2018-11-29
Magnus Lundborg
Make pull with COM
f
rom
p
revious
step w
o
rk
w
ith
MPI
commit
|
commitdiff
|
tree
2018-11-29
Ma
r
k
Abraham
Removed erronous ma
n
ual
v
ariable
h
a
ndling
commit
|
commitdiff
|
tree
2018-11-29
P
a
u
l
Bauer
Fi
x
r
e
ferenc
e
ma
n
ual image sizes
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
Fix refer
e
nc
e
manual doc bu
i
ld
commit
|
commitdiff
|
tree
2018-11-28
P
a
ul Bauer
Fi
x
gcc-8
war
n
ings
commit
|
commitdiff
|
tree
2018-11-28
M
a
r
k Abraham
I
n
t
r
o
d
u
ce GpuBonded
commit
|
commitdiff
|
tree
2018-11-27
S
z
il
á
rd Páll
Add ARMPL
support
t
o admin script
commit
|
commitdiff
|
tree
2018-11-27
Szilárd Páll
A
d
d tweaks
t
o support
ARM
P
L for FFTs
commit
|
commitdiff
|
tree
2018-11-26
Pa
u
l Bauer
Fix
newlin
e
printin
g
in -v output
commit
|
commitdiff
|
tree
2018-11-22
Mark Abr
a
ham
Merge "Merge
b
ranch 're
l
ease-20
1
9'"
commit
|
commitdiff
|
tree
2018-11-20
Mark
Abraham
Partial re
v
ert of "Fix
i
nefficient s
h
ell minimization"
commit
|
commitdiff
|
tree
2018-11-20
Mark Ab
r
aham
Merge "Merge r
e
lease-20
1
9 i
n
to
m
aster"
commit
|
commitdiff
|
tree
2018-11-15
Paul Bauer
Refine Fi
n
dSphinx
commit
|
commitdiff
|
tree
2018-11-15
M
.
Eric
I
r
r
gang
Note GM
X
_ENABLE_CCACHE in
b
ui
l
d system docs
.
commit
|
commitdiff
|
tree
2018-11-15
M
ark A
b
r
a
ham
Fix checkpo
i
nt restart of
t
pr
w
ith infinite step
cou
n
t
commit
|
commitdiff
|
tree
2018-11-15
Paul Bauer
Rewo
r
k GMXAPI
tests
commit
|
commitdiff
|
tree
2018-11-15
Mark
A
bra
h
am
R
e
lax
a
r
bitrary
toler
a
nce
on rerun test
commit
|
commitdiff
|
tree
2018-11-14
M
a
rk Abraham
Fix OpenCL
mdrun f
r
o
m instal
l
e
d
p
a
t
h
commit
|
commitdiff
|
tree
2018-11-11
Vi
a
ches
l
av Bolnykh
Fixing s
e
gf
a
ul
t
in parallel MiMiC QM/MM runs
commit
|
commitdiff
|
tree
2018-11-11
Davi
d
van der Spoel
Fix
e
ntr
o
py calculation in gmx anaeig
commit
|
commitdiff
|
tree
2018-11-09
Davi
d
van der Spo
e
l
C
hange get_
a
to
m
_ind
e
x
t
o al
l
o
w multiple m
o
lecules
.
commit
|
commitdiff
|
tree
2018-11-08
P
aul Bauer
I
ssue fatal err
o
r if checkpoint d
o
es not suit the
.
tpr
commit
|
commitdiff
|
tree
2018-11-08
Mark Abraham
Pr
a
gma warn
i
ng s
u
pp
r
e
s
s
i
ns for icc+windo
w
s
commit
|
commitdiff
|
tree
2018-11-07
P
a
ul Bau
e
r
Mark new cma
k
e
v
ariables a
d
v
a
nced
commit
|
commitdiff
|
tree
2018-11-07
Szilárd Páll
Eli
m
inate macro that expands to variable in PME
G
PU
commit
|
commitdiff
|
tree
2018-11-07
Szilárd
Páll
Ensure minimum e
x
ec width of the PME O
p
enCL kernels
commit
|
commitdiff
|
tree
2018-11-07
Paul
B
auer
Ad
d
global d
i
r
ectory for si
m
ulat
i
on test inp
u
ts
commit
|
commitdiff
|
tree
2018-11-06
Paul Bauer
F
i
x wrong
b
ranch for regre
s
s
i
o
n
t
ests
commit
|
commitdiff
|
tree
2018-11-05
Mark Abraha
m
Make PME OpenCL ena
b
led only fo
r
AMD
devices
commit
|
commitdiff
|
tree
next