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Added option to gmx nmeig to print ZPE.
2018-09-11
David
v
an
d
e
r Spoel
Added option to gmx
n
m
eig to print ZPE
.
commit
|
commitdiff
|
tree
2018-09-11
Mark Abraham
Rep
l
ac
e
rea
d
Con
f
orma
t
ion
w
ith Topolo
g
yInforma
t
ion
commit
|
commitdiff
|
tree
2018-09-11
P
asca
l
Merz
Added trivial c
o
ns
t
qualifier
s
commit
|
commitdiff
|
tree
2018-09-11
Pascal Merz
I
nitialize total
_
vir and
p
r
es
in init_md
commit
|
commitdiff
|
tree
2018-09-10
Roland Schul
z
Repl
a
c
e
r
o
undin
g
using in
t
(x+0
.
5) with roundToInt
commit
|
commitdiff
|
tree
2018-09-10
Rola
n
d Schulz
A
d
d
roundToInt
commit
|
commitdiff
|
tree
2018-09-09
Mark Abrah
a
m
Change T
o
po
l
ogyInform
a
t
i
on
i
m
p
lementation
commit
|
commitdiff
|
tree
2018-09-09
Pa
u
l
Bauer
Remov
e
ma
c
ro for grou
p
type in topology
commit
|
commitdiff
|
tree
2018-09-07
Mark Abraham
Fix grompp memory leaks
commit
|
commitdiff
|
tree
2018-09-07
Ro
l
an
d
Schulz
clang-tidy: overri
d
e
commit
|
commitdiff
|
tree
2018-09-07
Magn
u
s Lun
d
borg
Check q
per
t
u
r
ba
t
ion when PME
o
n
GPU is tes
t
ed
commit
|
commitdiff
|
tree
2018-09-06
Rol
a
n
d Schulz
HostAllocator: Remove unnecessary template
commit
|
commitdiff
|
tree
2018-09-06
Rol
a
nd Schu
l
z
Remov
e
pin
/
unpin from HostAllocato
r
commit
|
commitdiff
|
tree
2018-09-05
Paul Bauer
Ch
a
nge
s
t
o docum
e
ntation build
scr
i
p
t
commit
|
commitdiff
|
tree
2018-08-30
Paul
B
auer
More fixe
s
fro
m
clang-tidy-7
commit
|
commitdiff
|
tree
2018-08-30
Christian Blau
Stor
e
es
s
ential dynam
i
cs paramet
e
rs a
s
vectors
i
n
stead
.
.
.
commit
|
commitdiff
|
tree
2018-08-30
Mark Abraham
Upda
t
e
t
esting matrice
s
f
or coverage and speed
commit
|
commitdiff
|
tree
2018-08-29
Mark Abraham
Mer
g
e
b
r
anch releas
e
-20
1
8
commit
|
commitdiff
|
tree
2018-08-29
B
erk Hess
Refactor wall potential calculatio
n
commit
|
commitdiff
|
tree
2018-08-29
Roland
Schulz
U
s
e more
con
s
t in hardwaretopology
commit
|
commitdiff
|
tree
2018-08-29
Ro
l
and Schulz
Fix clang-t
i
d
y
build with l
i
bstdc++ >= 7
commit
|
commitdiff
|
tree
2018-08-29
Mar
k
Abr
a
ham
Move clang
-
tidy buil
d
commit
|
commitdiff
|
tree
2018-08-28
M
a
rk A
b
raham
F
ix mo
r
e
c
l
ang
-
tidy
issues
commit
|
commitdiff
|
tree
2018-08-28
Szilárd Pá
l
l
Quiet cmake about cl
F
FT not fo
u
nd after first run
commit
|
commitdiff
|
tree
2018-08-28
boristim
Updat
e
s to g
m
x cluste
r
commit
|
commitdiff
|
tree
2018-08-28
Rolan
d
Schulz
Add hard l
i
m
i
t f
o
r
l
ine
l
ength
commit
|
commitdiff
|
tree
2018-08-27
Mark Abr
a
h
am
F
i
x use of null
p
tr
commit
|
commitdiff
|
tree
2018-08-27
Paul Bauer
Trans
f
er
i
nf
o
rm
a
tion from ol
d
how-to section
commit
|
commitdiff
|
tree
2018-08-27
R
oland Schulz
Enable mor
e
clang-tidy checks
f
or new co
d
e
commit
|
commitdiff
|
tree
2018-08-24
Mark Abraham
Fix build
w
ithout TNG
commit
|
commitdiff
|
tree
2018-08-24
Mark Abraham
Merge
b
ranch r
e
lease-2018
commit
|
commitdiff
|
tree
2018-08-22
Paul Bau
e
r
Fix trjconv when running without a stru
c
ture file
commit
|
commitdiff
|
tree
2018-08-22
Mark Abraham
Fi
x
h
a
ndling of cou
n
ter resets
commit
|
commitdiff
|
tree
2018-08-22
Joe
J
ordan
Fix pdb2
g
mx
-
chainsep
commit
|
commitdiff
|
tree
2018-08-21
Mark Abraham
Re-implemented mdrun
-
rerun
tests
commit
|
commitdiff
|
tree
2018-08-21
Mar
k
Abraham
F
i
x assertions for
S
D u
p
date
commit
|
commitdiff
|
tree
2018-08-21
Christian Blau
Add test for s
t
ructural similari
t
y measures rmsd and
.
.
.
commit
|
commitdiff
|
tree
2018-08-20
Berk
H
ess
Refactor
ca
l
c_verlet_buffer_size(
)
commit
|
commitdiff
|
tree
2018-08-20
Szilárd Páll
Disa
b
le single compilation unit with CUDA 9
.
0
commit
|
commitdiff
|
tree
2018-08-20
Ber
k
Hess
F
i
x Verl
e
t
buffe
r
e
s
timate with
B
D
commit
|
commitdiff
|
tree
2018-08-20
Berk
Hess
Fix assertion failure in
CG
commit
|
commitdiff
|
tree
2018-08-20
Berk Hes
s
Real
l
y fix CG with multiple doma
i
ns
commit
|
commitdiff
|
tree
2018-08-19
Roland Schul
z
Fix simd-test
commit
|
commitdiff
|
tree
2018-08-18
Roland
Schulz
readability-implici
t
-boo
l
-conver
s
io
n
2/2
commit
|
commitdiff
|
tree
2018-08-18
Roland Schulz
Enab
l
e
c
lang tidy/
w
arnings for tests
commit
|
commitdiff
|
tree
2018-08-14
P
aul Bauer
Upda
t
ed
l
in
k
s in user
g
uide
commit
|
commitdiff
|
tree
2018-08-14
Rola
n
d Sch
u
lz
Fix int/bool bugs
commit
|
commitdiff
|
tree
2018-08-14
Joe Jordan
Add
chainsep
a
nd mer
g
e tests
for pdb2g
m
x
commit
|
commitdiff
|
tree
2018-08-14
M
ark Abraham
Fix enforced rot
a
tion energy output
commit
|
commitdiff
|
tree
2018-08-12
Rola
n
d Schulz
A
d
d
_
real user defined literal
commit
|
commitdiff
|
tree
2018-08-08
Christian Bl
a
u
Loc
a
l at
o
m
sets in rotatio
n
a
l
pulling
.
commit
|
commitdiff
|
tree
2018-08-08
Rolan
d
Schulz
2/3 of old-styl
e
casting
commit
|
commitdiff
|
tree
2018-08-07
Paul Ba
u
er
Remove duplic
a
t
e
e
ntry for Doxygen from
d
ev
m
anual
commit
|
commitdiff
|
tree
2018-08-07
Ch
r
i
stian Blau
Local atom s
e
ts in compEL /
i
o
n
swapping code
.
commit
|
commitdiff
|
tree
2018-08-07
Roland Schulz
Fix c
l
a
n
g-t
i
dy MPI w
a
rnings
commit
|
commitdiff
|
tree
2018-08-06
Roland Schulz
C
h
ange gmx_bo
o
l from int to bool
commit
|
commitdiff
|
tree
2018-08-06
Roland Schulz
Disable FPE for GCC 7
.
*
w
i
th op
t
imizations
commit
|
commitdiff
|
tree
2018-08-05
Mark Ab
r
aham
Reform enforced r
o
t
a
t
ion working data
commit
|
commitdiff
|
tree
2018-08-04
Roland Schulz
clang-t
i
dy: m
o
dernize make-un
i
que/shared
commit
|
commitdiff
|
tree
2018-08-04
Christian Bl
a
u
Split ess
e
n
tial dyna
m
i
cs reading routine
commit
|
commitdiff
|
tree
2018-08-01
M
.
E
r
ic I
r
rgang
Remov
e
e
xtraneous g
i
tignore line
.
commit
|
commitdiff
|
tree
2018-07-31
Mark
Abraham
C
l
e
a
n
up inputr
e
c structs
commit
|
commitdiff
|
tree
2018-07-30
Szil
á
rd Páll
M
o
ve out OpenCL device u
t
ils from vectype ops
commit
|
commitdiff
|
tree
2018-07-30
Aleksei Iupinov
Remov
e
hard
c
oded warp_s
i
ze == 32
assumpt
i
on from
PME GPU
commit
|
commitdiff
|
tree
2018-07-30
Mark Abraham
Fix
C
G wit
h
multiple d
o
mai
n
s
commit
|
commitdiff
|
tree
2018-07-30
Roland Schulz
Dis
a
ble FPEs at end of r
u
nne
r
commit
|
commitdiff
|
tree
2018-07-30
Paul
B
auer
F
i
x
bfactor output
commit
|
commitdiff
|
tree
2018-07-29
Szilá
r
d Pál
l
C
o
r
rections to
t
he user guide m
d
run pe
r
f s
e
c
t
ion
commit
|
commitdiff
|
tree
2018-07-18
Ber
k
H
e
ss
Apply local atom s
e
ts
i
n
pull code
commit
|
commitdiff
|
tree
2018-07-18
Mark
A
b
raham
Fix pre-submit matrix
commit
|
commitdiff
|
tree
2018-07-17
Mark
Abraham
Update c
l
ang static an
a
lyzer to
version 6
commit
|
commitdiff
|
tree
2018-07-17
Jo
e
Jordan
cha
n
ge gmx_bool
t
o bool in
g
mxprepr
o
cess
commit
|
commitdiff
|
tree
2018-07-17
Christian Blau
Lo
c
al atom set
h
a
n
d
ling dur
i
ng simulations
.
commit
|
commitdiff
|
tree
2018-07-16
Roland Schulz
Fix Windows+Intel
commit
|
commitdiff
|
tree
2018-07-16
Christian Blau
Add LocalAt
o
mSet for
h
andling atom in
d
ices
.
commit
|
commitdiff
|
tree
2018-07-16
M
a
rk Abra
h
am
Updated infrastructure for compar
i
ng mdrun output in
.
.
.
commit
|
commitdiff
|
tree
2018-07-16
Ro
l
a
n
d Sc
h
ulz
Warn for typ
e
mi
s
match for gmx printf
l
ike fu
n
ctions
1
/3
commit
|
commitdiff
|
tree
2018-07-16
M
a
rk Abraham
Replacem
e
nt for p
d
b2gmx te
s
ts
commit
|
commitdiff
|
tree
2018-07-16
Rolan
d
Schulz
Enabl
e
debug
FP exceptions with
o
ut TPI, not wit
h
TP
I
commit
|
commitdiff
|
tree
2018-07-12
Ro
l
and Schulz
Fi
x
attri
b
ute usage
commit
|
commitdiff
|
tree
2018-07-11
Roland Schu
l
z
clang
:
u
ndefined-rei
n
terpret-cast, comma, e
x
tra
-
s
em
i
commit
|
commitdiff
|
tree
2018-07-11
R
oland
S
chulz
Fix cu
s
tom build typ
e
s with cmake 3
.
11
commit
|
commitdiff
|
tree
2018-07-11
Roland Schulz
Clang warnings
commit
|
commitdiff
|
tree
2018-07-11
Mar
k
Abraha
m
S
p
l
it TopologyInf
o
rmati
o
n
into its ow
n
header
commit
|
commitdiff
|
tree
2018-07-08
Mark
Abraham
C
larify t
h
e i
m
ple
m
e
n
tati
o
n of sele
c
tion -o
f
pdb output
commit
|
commitdiff
|
tree
2018-07-06
Mark Abraham
F
i
x warning
s
in
internal
xdr code
commit
|
commitdiff
|
tree
2018-07-06
Mark Abraham
Merge "Me
r
ge re
l
e
ase-2
0
18 i
n
to master"
commit
|
commitdiff
|
tree
2018-07-06
Rol
a
nd S
c
hulz
Fix AVX_512_K
N
L
commit
|
commitdiff
|
tree
2018-07-04
Ro
l
and Schulz
Fix ManageLmfit
commit
|
commitdiff
|
tree
2018-07-03
Roland S
c
hulz
Change ArrayRef
:
:size_
t
y
p
e
to si
g
ned
commit
|
commitdiff
|
tree
2018-07-03
Be
r
k Hess
C
onvert
gmx_hash_
t
to
C+
+
commit
|
commitdiff
|
tree
2018-07-03
R
o
l
a
n
d
Schulz
c
l
a
n
g-tidy: misc
-
misplaced-wide
n
ing-ca
s
t
commit
|
commitdiff
|
tree
2018-07-03
R
o
land
S
chulz
clang-tidy: misc-misplac
e
d
-con
s
t
commit
|
commitdiff
|
tree
2018-07-03
Ber
k
Hes
s
Loca
l
i
ze variables
i
n dd
_
re
d
istribut
e
_cg()
commit
|
commitdiff
|
tree
2018-07-02
Berk Hess
Conv
e
rt
D
D DLB
cell size handling t
o
C++
commit
|
commitdiff
|
tree
2018-07-01
R
oland S
c
h
ulz
Ena
b
le
c
l
ang-ti
d
y NullDereference
commit
|
commitdiff
|
tree
2018-07-01
R
oland Schulz
clang-ti
d
y: readabil
i
ty-non-const-parameter
(
2/
2
)
commit
|
commitdiff
|
tree
2018-07-01
B
e
rk Hess
Removed
smal
l
oc
.
h from many DD f
i
les
commit
|
commitdiff
|
tree
2018-06-30
Rolan
d
Schulz
cla
n
g-tidy:
m
isc-string-compare
+
perf-value
-
pa
r
am
commit
|
commitdiff
|
tree
2018-06-29
Roland
S
chulz
clan
g
-tidy: readability-
n
on-const-pa
r
ame
t
er (1/2
)
commit
|
commitdiff
|
tree
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