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Removed simple.h from nb_kernel_sse2_XX
2015-10-02
Dav
i
d va
n
d
e
r Spoel
Removed simple
.
h
from nb_kernel_sse2_XX
commit
|
commitdiff
|
tree
2015-10-02
David van d
e
r Spoel
Removed simple
.
h f
r
om nb_kernel_c and nb_kern
e
l
_
sparc
6
4_hpc
.
.
.
commit
|
commitdiff
|
tree
2015-10-02
D
avid van der S
p
oel
R
e
moved
i
nc
l
ude simple
.
h from n
b
_kernel_avx_128_
f
ma_XX
commit
|
commitdiff
|
tree
2015-10-02
Teemu Murtola
M
o
re flexible API for x
v
g te
s
ting
commit
|
commitdiff
|
tree
2015-10-02
Teem
u
Murto
l
a
More heade
r
s
o
u
t of legacyh
e
aders
commit
|
commitdiff
|
tree
2015-10-01
Berk
H
e
ss
Remove
d
CUDA
p
olling wait
commit
|
commitdiff
|
tree
2015-10-01
Te
e
mu Murtola
Convert
nb_
f
ree_energ
y
.
c to C++
commit
|
commitdiff
|
tree
2015-10-01
David va
n
de
r
Spoel
Removed types/nrnb
.
h
f
rom
typedefs
.
h
.
commit
|
commitdiff
|
tree
2015-09-30
R
oland Schulz
Manu
a
ll
y
p
ropagate CUDA ho
s
t compiler
f
lags
commit
|
commitdiff
|
tree
2015-09-29
Mar
k
A
b
r
a
h
am
H
a
rd-code fewer things in table co
d
e
commit
|
commitdiff
|
tree
2015-09-27
Teemu Murtola
Re
m
ov
e
u
n
n
ecessa
r
y in
c
ludes fr
o
m lega
c
y
headers/
commit
|
commitdiff
|
tree
2015-09-27
Teemu Murtola
Mo
v
e viewi
t
.
* to
c
o
m
mandline
/
commit
|
commitdiff
|
tree
2015-09-27
Berk H
e
ss
M
ove gmx_domdec_comm_t definition
commit
|
commitdiff
|
tree
2015-09-27
Erik Li
n
dahl
Fix u
n
used vari
a
ble warn
i
ngs for gcc-
4
.
6
.
4
commit
|
commitdiff
|
tree
2015-09-27
Teem
u
Murtola
M
o
re headers out
o
f legacyheaders
commit
|
commitdiff
|
tree
2015-09-27
Szila
r
d Pall
Tweak the CU
D
A
G
PU s
h
ared mem/L1 co
n
fig
commit
|
commitdiff
|
tree
2015-09-27
Rol
a
nd Schulz
Converted 4x
n
k
e
rn
e
l
to C++
commit
|
commitdiff
|
tree
2015-09-26
Tee
m
u Murt
o
l
a
R
e
m
ove types/membedt
.
h
commit
|
commitdiff
|
tree
2015-09-25
David
van der Spoel
Removed include
o
f types/ifun
c
.
h
fr
o
m typ
e
defs
.
h
commit
|
commitdiff
|
tree
2015-09-25
Teem
u
Murtola
Remove some
ex
t
ern "C" de
c
larati
o
ns
commit
|
commitdiff
|
tree
2015-09-25
Ro
s
sen
Apostolo
v
Conver
t
ed mat
h
to C++
.
commit
|
commitdiff
|
tree
2015-09-22
Be
r
k
Hess
Remo
v
ed us
e
l
e
ss multiple shifts in pbc
.
cpp
commit
|
commitdiff
|
tree
2015-09-22
Erik Lindahl
Convert nbnxn searc
h
,grid,atomdata to
C++
commit
|
commitdiff
|
tree
2015-09-22
Teemu Mu
r
tola
Red
u
c
e
us
e
o
f output_env_t from typ
e
s
/
oe
n
v
.
h
commit
|
commitdiff
|
tree
2015-09-18
T
eemu Murtola
Move asiz
e
(
)
f
rom mac
r
os
.
h and reduce use
o
f m
a
cro
s
.
h
commit
|
commitdiff
|
tree
2015-09-18
Te
e
mu Murto
l
a
Create top
o
logy/atom_
i
d
.
h
commit
|
commitdiff
|
tree
2015-09-12
R
o
ssen Apostolov
Converted pbcutils to C++
commit
|
commitdiff
|
tree
2015-09-12
M
ark Abrah
a
m
Clean
u
p
tpxio
.
cpp
commit
|
commitdiff
|
tree
2015-09-11
Teemu
M
u
rtola
Build s
c
r
ipt f
o
r co
v
erage
commit
|
commitdiff
|
tree
2015-09-11
James W
.
Barnett
Add mi
s
sing factor in o
u
tput
o
f pull
d
i
s
t err
o
r
commit
|
commitdiff
|
tree
2015-09-10
Teemu Mur
t
ola
Run clan
g
analysis for test
code
commit
|
commitdiff
|
tree
2015-09-09
Da
v
i
d
van d
e
r Spoel
Removed fileio/trx
.
h from type
d
efs
.
h
commit
|
commitdiff
|
tree
2015-09-09
Ma
r
k Abr
a
ham
Reduce mi
s
use of f
a
talerror
.
h
commit
|
commitdiff
|
tree
2015-09-08
Teemu
M
u
rtol
a
I
m
prove g
m
x sasa error message
commit
|
commitdiff
|
tree
2015-09-08
Teemu Murtola
R
e
facto
r
re
f
erence data checking
commit
|
commitdiff
|
tree
2015-09-08
Teemu Mur
t
ola
Min
o
r build scrip
t
impr
o
vements
commit
|
commitdiff
|
tree
2015-09-08
Teemu Murtola
Re
f
actor TestReferenceDat
a
lifeti
m
e ma
n
agement
commit
|
commitdiff
|
tree
2015-09-07
Rossen
A
postol
o
v
Converted imd module t
o
C++
.
commit
|
commitdiff
|
tree
2015-09-07
Erik Lindah
l
Moved linear algeb
r
a
sources to C++
commit
|
commitdiff
|
tree
2015-09-04
M
ark Abraham
Fix recent tpr change
commit
|
commitdiff
|
tree
2015-09-04
R
o
s
sen
Apost
o
lov
Fixed a
typo in O
p
enCL cmake syste
m
commit
|
commitdiff
|
tree
2015-08-29
Tee
m
u
M
urtola
Fix memory leaks
i
n read_tps_con
f
() an
d
some call
e
rs
commit
|
commitdiff
|
tree
2015-08-29
Erik Lindahl
Fi
x
F
P
e
x
ception in reference build
commit
|
commitdiff
|
tree
2015-08-28
Teemu M
u
rt
o
la
Remov
e
read_stx_conf() and get_stx_co
o
rdnum() uses
commit
|
commitdiff
|
tree
2015-08-28
Mark
A
braham
Keep h
w
_opt more const
commit
|
commitdiff
|
tree
2015-08-28
Da
v
id van der Spoel
Added energy
(
e
d
r) file typ
e
t
o
Opt
i
ons headers
.
commit
|
commitdiff
|
tree
2015-08-28
Davi
d
van d
e
r
S
poel
Adde
d
ad
d
itional c
o
nst
r
uctor to St
r
ingStream clas
s
.
.
.
commit
|
commitdiff
|
tree
2015-08-15
Teem
u
Murto
l
a
Merge
"Merge bran
c
h release-5-1 into mas
t
er"
commit
|
commitdiff
|
tree
2015-08-15
Roland Schulz
Fix Clang warning
commit
|
commitdiff
|
tree
2015-08-14
James W
.
Barnett
Don't let cmake find Python 3
.
commit
|
commitdiff
|
tree
2015-08-13
Berk Hess
Add
e
d set_pull
_
coord_referenc
e
_
v
alue
commit
|
commitdiff
|
tree
2015-08-13
Mar
k
Abrah
a
m
Make i
t
easie
r
to find sele
c
tion help
commit
|
commitdiff
|
tree
2015-08-13
M
ark Abraham
Documentat
i
on
f
i
x
es
commit
|
commitdiff
|
tree
2015-08-13
Szil
a
rd Pall
a
dd clFlush to kick
of OpenCL work
commit
|
commitdiff
|
tree
2015-08-13
Ma
r
k
A
b
raham
Avoid FP exception with
e
mpty
.
m
d
p f
i
le
commit
|
commitdiff
|
tree
2015-08-12
Mark Abrah
a
m
Add to author lists
commit
|
commitdiff
|
tree
2015-08-12
Erik Lindahl
Preve
n
t AMD
O
pen
C
L
on OS X pri
o
r to
1
0
.
10
.
4
commit
|
commitdiff
|
tree
2015-08-11
Erik Lindahl
F
i
x
f
or
p
r
o
cessors
b
ein
g
of
f
line o
n
Arm
commit
|
commitdiff
|
tree
2015-08-10
James W
.
Bar
n
ett
Fix some stuf
f
in user
and install
gui
d
e
commit
|
commitdiff
|
tree
2015-08-10
Mark Abraham
Requ
i
re
t
une_
p
me to
t
ake -m
d
r
u
n
parameter
commit
|
commitdiff
|
tree
2015-08-08
J
ames W
.
Barnett
Fi
x
some phrases tha
t
were not appearing in
manual
commit
|
commitdiff
|
tree
2015-08-07
Roland
Schulz
F
ix
V
S2015 wa
r
ning
commit
|
commitdiff
|
tree
2015-08-06
M
ark A
b
raham
Fix FindNVML
.
cm
a
k
e
commit
|
commitdiff
|
tree
2015-08-06
Eri
k
L
i
ndahl
Avoid usin
g
C++1
1
-
s
p
e
ci
f
ic
da
t
a() of std::
v
ector
commit
|
commitdiff
|
tree
2015-08-06
Ma
r
k Abr
a
ham
Fix thread-
a
ffi
n
ity checking
commit
|
commitdiff
|
tree
2015-08-06
Rolan
d
Sch
u
lz
Rep
l
ace AI
,
A
J,
.
.
and C0, C1,
C
2
macros
with
f
unctions
commit
|
commitdiff
|
tree
2015-08-05
Mark Abraham
Fix em dash in new referen
c
e
commit
|
commitdiff
|
tree
2015-08-03
Mark Abraham
F
i
x use
of
w
ro
n
gl
y
-named GCC m
i
nor-version variable
commit
|
commitdiff
|
tree
2015-07-29
David van
der
S
poel
Cod
e
fo
r
checking
xv
g
files in
t
estutils
.
commit
|
commitdiff
|
tree
2015-07-29
Erik Lindahl
Fix a tab
l
e gen
e
rati
o
n b
u
g for pme
-
shift
commit
|
commitdiff
|
tree
2015-07-28
Erik Lind
a
h
l
Moved second ha
l
f of gmxana
t
ools to C
+
+
commit
|
commitdiff
|
tree
2015-07-28
Erik L
i
n
dahl
M
oved first batch of analysis tool source
t
o C++
commit
|
commitdiff
|
tree
2015-07-28
Rola
n
d Schulz
Converte
d
2xnn kernel to C
+
+
commit
|
commitdiff
|
tree
2015-07-28
Erik Lin
d
ahl
Con
v
ert
su
p
port files
i
n g
m
xana
to
C
++
commit
|
commitdiff
|
tree
2015-07-28
E
r
i
k
L
indahl
Moved tim
i
n
g
source to C+
+
commit
|
commitdiff
|
tree
2015-07-26
Mark Abraham
Stop md
r
un
printing
pot
e
nt
i
ally
u
ndefined value
commit
|
commitdiff
|
tree
2015-07-25
Teemu
M
u
r
tola
Ex
t
ra
c
t I
O
pti
o
nsContain
e
r
fro
m
O
ptions
commit
|
commitdiff
|
tree
2015-07-24
Rossen Apostolov
C
o
nverte
d
correlationfuntcions to C++
.
commit
|
commitdiff
|
tree
2015-07-19
Mark
A
braham
U
p
dat
e
adv
i
ce about grompp -t
commit
|
commitdiff
|
tree
2015-07-18
Tee
m
u
M
u
r
tola
Change n
a
ming convention for C++
i
nterfaces
commit
|
commitdiff
|
tree
2015-07-17
E
rik Lindahl
Moved
statistics source t
o
C++
commit
|
commitdiff
|
tree
2015-07-17
Erik
Lindahl
Fixed
s
tatic an
a
lyzer warnings
commit
|
commitdiff
|
tree
2015-07-17
E
r
ik Li
n
dahl
Fix incorrect warni
n
g about
o
nly us
i
ng
s
i
n
gle core
commit
|
commitdiff
|
tree
2015-07-15
Carst
e
n Ku
t
z
ner
Removed
i
n
f
ormation about ob
s
olete
.
edo
f
ile forma
t
commit
|
commitdiff
|
tree
2015-07-14
James W
.
Barnett
Update example old mdp fil
e
i
n
user
g
uide
.
commit
|
commitdiff
|
tree
2015-07-14
Erik Lindahl
Move fileio sources to
C
+
+
commit
|
commitdiff
|
tree
2015-07-14
M
ark Abraham
Con
v
erted gmxpreproce
s
s to
c
ompile as C++
commit
|
commitdiff
|
tree
2015-07-14
Erik Lin
d
ahl
Move remaining C
fil
e
s in
uti
l
i
t
y to
C
+
+
commit
|
commitdiff
|
tree
2015-07-10
Erik
L
indahl
U
s
e cmakedefine01
for more trivial de
f
ines
commit
|
commitdiff
|
tree
2015-07-10
E
r
ik Li
n
dahl
Mov
e
d too
l
s
files to C++
commit
|
commitdiff
|
tree
2015-07-09
E
rik
L
in
d
ahl
M
erg
e
"Mer
g
e re
l
ease-5-1 into maste
r
"
commit
|
commitdiff
|
tree
2015-07-08
Erik Li
n
dahl
Move generalized born to C++
commit
|
commitdiff
|
tree
2015-07-08
Mark
Abr
a
ham
Gi
v
e
bTypePerturbed a valid
i
n
i
t
ial
v
al
u
e
commit
|
commitdiff
|
tree
2015-07-08
Ber
k
Hes
s
S
e
p
a
rated
bonded
a
nd Ewald c
o
rrection
t
h
r
e
ading
commit
|
commitdiff
|
tree
2015-07-08
E
rik Lindahl
Move endian, float format and XDR settings to cmakedefi
n
e01
commit
|
commitdiff
|
tree
2015-07-08
Ma
r
k Ab
r
aham
Fix grompp
.
e
dr
IO esti
m
ate for free-ene
r
gy calcs
commit
|
commitdiff
|
tree
2015-07-08
Erik Linda
h
l
Cleanu
p
and remove un
u
sed SSE2 gener
a
lized born code
commit
|
commitdiff
|
tree
2015-07-08
Erik Lindahl
M
o
ve
old neighborsearch code to C++
commit
|
commitdiff
|
tree
2015-07-07
Teemu
Mu
r
tola
W
r
ap uses of t
h
read_mpi/mutex
.
h
commit
|
commitdiff
|
tree
2015-07-05
Berk
H
e
ss
F
i
x
bug in GPU list
balan
c
in
g
commit
|
commitdiff
|
tree
next