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Clean-up gmx_eof
2014-05-17
Roland Sc
h
ulz
Clean-up gmx_e
o
f
commit
|
commitdiff
|
tree
2014-05-17
Teemu
Mur
t
ola
Unit tests for parse_common_
a
rgs() file o
p
t
ions
commit
|
commitdiff
|
tree
2014-05-14
Teemu Murtola
Move physi
c
s
.
*
to
m
ath/unit
s
.
*
commit
|
commitdiff
|
tree
2014-05-14
Ro
l
and S
c
hulz
Mer
g
e "Merge release-5-0 i
n
to master"
commit
|
commitdiff
|
tree
2014-05-09
A
l
exey Shvetsov
Fi
x
clang 3
.
5
warnings
r
ega
r
ding *abs*
commit
|
commitdiff
|
tree
2014-05-09
Berk H
e
s
s
Minor
t
w
e
aks to t
h
e DD setup
commit
|
commitdiff
|
tree
2014-05-09
R
o
l
an
d
S
ch
u
lz
Fix comparis
o
n of array to NULL
commit
|
commitdiff
|
tree
2014-05-09
Roland Schu
l
z
Merge "
M
erge bran
c
h release-4-6 into r
e
l
ease-5-0"
into
.
.
.
commit
|
commitdiff
|
tree
2014-05-09
R
o
land Schulz
Fix OpenMP sco
p
e
e
rror
commit
|
commitdiff
|
tree
2014-04-29
Be
r
k
H
ess
R
e
m
oved truncation of nrdf
in v-
r
escale therm
o
stat
commit
|
commitdiff
|
tree
2014-04-27
Roland Sch
u
lz
Fix c
p
pcheck 1
.
64 war
n
in
g
s
commit
|
commitdiff
|
tree
2014-04-24
M
a
gn
u
s Lun
d
borg
M
o
re efficient TNG s
e
lection group creation
commit
|
commitdiff
|
tree
2014-04-23
Berk H
e
ss
Fixe
d
nbnxn FE list
a
llocation iss
u
e
commit
|
commitdiff
|
tree
2014-04-21
M
ichael Shir
t
s
Issue warn
i
ngs f
o
r potential
switch w/o
d
efin
i
n
g
sw
i
tch
.
.
.
commit
|
commitdiff
|
tree
2014-04-17
Tee
m
u Murtola
Move v
e
c
.
h
to
math/
commit
|
commitdiff
|
tree
2014-04-17
Mark
A
braham
Me
r
ge "Mer
g
e rel
e
ase-5-0 into
mast
e
r"
commit
|
commitdiff
|
tree
2014-04-16
M
a
gnus Lundborg
Fixed
b
u
g
i
n
v
erting compression p
r
ecis
i
on
.
commit
|
commitdiff
|
tree
2014-04-16
Mark Abrah
a
m
Fix an
d
simplify version ma
t
chi
n
g for runni
n
g
tes
t
s
commit
|
commitdiff
|
tree
2014-04-16
T
eemu Murtola
Fix typo in
fatalerror
.
h
commit
|
commitdiff
|
tree
2014-04-16
Teemu Murtola
Refactor gmx_fatal()
commit
|
commitdiff
|
tree
2014-04-15
Mark
A
braham
Be
e
r
+
t
able socc
e
r = qu
o
te!
commit
|
commitdiff
|
tree
2014-04-13
Teemu M
u
rtol
a
Remove utili
t
y -> f
i
lei
o
dependencies
commit
|
commitdiff
|
tree
2014-04-13
Teemu Murtola
Clean up fut
i
l
.
*
commit
|
commitdiff
|
tree
2014-04-10
Te
e
mu
M
urto
l
a
Clean up and fix issues in
doc-check
scripts
commit
|
commitdiff
|
tree
2014-04-10
Carsten Kutzner
R
e-use
g
m
x_within_tol from math/util
i
ties i
n
st
e
ad of
.
.
.
commit
|
commitdiff
|
tree
2014-04-10
Tee
m
u Murtola
R
e
mov
e
utility/ dependencies
on n
e
twork
.
h and main
.
h
commit
|
commitdiff
|
tree
2014-04-08
Teemu Mu
r
tola
Remove some
utility ->
l
egacyhea
d
e
rs de
p
endenc
i
es
commit
|
commitdiff
|
tree
2014-04-08
Teemu Murtola
Move gm
x
_fatal
.
* to utility/fatalerror
.
*
commit
|
commitdiff
|
tree
2014-04-07
Mark
A
br
a
ham
F
ix invalid dereference
i
n
g
_
t
u
n
e_pme
commit
|
commitdiff
|
tree
2014-04-07
Erik Lindahl
Make sure water opti
m
izati
o
n is disabled fo
r
eso
t
eric
.
.
.
commit
|
commitdiff
|
tree
2014-04-07
Te
e
mu Mu
r
tola
Doxygen documentation for version
.
h
commit
|
commitdiff
|
tree
2014-04-03
Mark Abrah
a
m
Move string-parsing
c
ode
to where i
t
can be re
u
sed
commit
|
commitdiff
|
tree
2014-04-02
R
oland Schulz
Add
doc for
spec
.
va
l
ues o
f
GMX_MA
X
BACKU
P
commit
|
commitdiff
|
tree
2014-04-02
D
a
vid van der Spoel
Remove
d
possibility of
co
m
pilin
g
with
GSL
.
commit
|
commitdiff
|
tree
2014-04-02
Te
e
mu
Murtola
Move string2
.
*
to util
i
ty/cst
r
in
g
ut
i
l
.
*
commit
|
commitdiff
|
tree
2014-04-02
Mark A
b
r
aham
F
i
xes for g_tune_pme f
o
r 5
.
0
commit
|
commitdiff
|
tree
2014-04-02
M
a
r
k Abraham
Fix
b
u
g
accumulating nrank_pp_intranode on PME ranks
commit
|
commitdiff
|
tree
2014-04-02
Be
r
k Hess
Ad
d
ed LJ-PME and LJ
Pot-switch to PME load estim
a
t
e
commit
|
commitdiff
|
tree
2014-04-02
M
a
rk Ab
r
aham
R
e
-u
s
e gmx_
g
reatest_comm
o
n_d
i
v
i
sor(
)
commit
|
commitdiff
|
tree
2014-04-01
T
e
em
u
Mur
t
ola
Move smalloc
.
h to ut
i
li
t
y/
commit
|
commitdiff
|
tree
2014-03-31
David van der
S
poel
Fixed c
o
mpilat
i
on issue in fgrid
.
cpp due t
o
int/en
u
m
commit
|
commitdiff
|
tree
2014-03-31
Mark Abrah
a
m
Remove quote
commit
|
commitdiff
|
tree
2014-03-31
Rossen Ap
o
s
tolov
Added CMake suppor
t
for Extrae
.
commit
|
commitdiff
|
tree
2014-03-31
Teemu M
u
rtola
C
l
ean
u
p
smalloc
.
h
commit
|
commitdiff
|
tree
2014-03-31
Carste
n
K
u
t
zner
Fix
d
ocumentation of swap/enums
.
h
commit
|
commitdiff
|
tree
2014-03-31
R
oland
Schulz
Dis
a
ble shared libra
r
i
es by default
for m
d
run-on
l
y
commit
|
commitdiff
|
tree
2014-03-31
Teemu
M
urtola
Remove
dependency o
n
comma
n
dline/
from
o
en
v
.
cpp
commit
|
commitdiff
|
tree
2014-03-29
C
hristia
n
Wennberg
Free-en
e
rgy su
p
p
ort for LJ-PME
commit
|
commitdiff
|
tree
2014-03-29
Tee
m
u M
u
rt
o
la
Optim
i
ze intermodu
l
e dependencie
s
commit
|
commitdiff
|
tree
2014-03-29
T
e
emu
Murtola
Improv
e
v
ers
i
on
i
nf
o
r
m
a
t
ion handlin
g
commit
|
commitdiff
|
tree
2014-03-29
Teem
u
Mu
r
tola
Bet
t
er include dependency
g
raph gen
e
rator
commit
|
commitdiff
|
tree
2014-03-28
C
a
rsten
K
utzner
Fix
docu
m
entation issues
f
or
i
nteract
i
ve
M
D module
.
commit
|
commitdiff
|
tree
2014-03-28
Christian Wen
n
berg
N
e
w
VDW kernel flavour for LJ-
P
M
E a
n
d updated group
.
.
.
commit
|
commitdiff
|
tree
2014-03-26
Daniel L
a
ndau
Add Cray compiler support
commit
|
commitdiff
|
tree
2014-03-26
Ca
r
sten Kutzner
Docum
e
ntation house
-
keeping
i
n file swapcoords
.
c
commit
|
commitdiff
|
tree
2014-03-26
M
arti
n
Hoefling
I
nteractive M
o
lecular
Dynami
c
s (IMD)
commit
|
commitdiff
|
tree
2014-03-23
Mark Abraham
Ke
e
p CMake quiet ab
o
ut non
-
d
e
tection of optional stuff
commit
|
commitdiff
|
tree
2014-03-23
Berk He
s
s
Fixed bug in
parallel
v
/f co
n
s
training
commit
|
commitdiff
|
tree
2014-03-23
Berk Hess
CUDA c
u
t-off ke
r
nels
n
o
w
shif
t
e
x
clusio
n
energies
commit
|
commitdiff
|
tree
2014-03-23
Mark
A
b
raham
Fix prin
t
_date_and_time
commit
|
commitdiff
|
tree
2014-03-18
R
o
land Schulz
Fix dependen
c
ies on c
o
nfig
.
h for type
d
efs
.
h
commit
|
commitdiff
|
tree
2014-03-18
Christian Wennberg
Bugfi
x
in LJ-PME without
electrostatics
commit
|
commitdiff
|
tree
2014-03-18
Mark A
b
raha
m
Remo
v
ed more stuf
f
r
elated
to gmx
.
ff an
d
gm
x
2
.
ff
commit
|
commitdiff
|
tree
2014-03-18
Teemu Murtola
Remov
e
interactive
help from core selection pars
e
r
commit
|
commitdiff
|
tree
2014-03-18
Teemu Murtola
Improve inter
a
ctive selection input
commit
|
commitdiff
|
tree
2014-03-17
Rossen Apostolov
Clean
e
d
u
p endif/else-s i
n
CMakeLis
t
s
.
txt and
*
.
cmake
.
.
.
commit
|
commitdiff
|
tree
2014-03-17
M
ark
Abr
a
ham
Merge
"
M
erge
branch release-4-6"
commit
|
commitdiff
|
tree
2014-03-17
Mark Abraham
Fix
p
er
t
u
r
batio
n
to Verlet s
c
he
m
e when not
p
ert
u
r
bing
commit
|
commitdiff
|
tree
2014-03-14
Carsten Kutzner
Avoi
d
cross prod
u
ct w
i
th
zer
o
ve
c
to
r
in rotationa
l
.
.
.
commit
|
commitdiff
|
tree
2014-03-11
Mark Abr
a
ham
Fix MKL
l
in
k
ing
commit
|
commitdiff
|
tree
2014-03-11
Mark Abraham
Avo
i
d array-bounds
w
arnings with gcc
4
.
8
.
2
commit
|
commitdiff
|
tree
2014-03-11
Roland Schulz
S
implify gmxTestLi
b
Xml2
commit
|
commitdiff
|
tree
2014-03-11
Berk He
s
s
PME lo
a
d balancing now works w
i
th
L
J
-PME
commit
|
commitdiff
|
tree
2014-03-11
Teemu M
u
rt
o
l
a
Fix misc
.
Doxygen issues
commit
|
commitdiff
|
tree
2014-03-11
Roland Schulz
F
i
x
C
hec
k
CXXCompilerF
l
ag
commit
|
commitdiff
|
tree
2014-03-11
S
z
i
l
á
r
d
Páll
Bump
required CUDA version
to 4
.
0
commit
|
commitdiff
|
tree
2014-03-11
Roland Sc
h
ulz
Replace inlin
e
with
gmx_
i
nli
n
e
commit
|
commitdiff
|
tree
2014-03-10
M
ar
k
Abraha
m
Fix dependency
o
n
swapcoords en
u
ms
commit
|
commitdiff
|
tree
2014-03-06
R
oland
S
chulz
Remov
e
K
ERNEL_WIDT
H
commit
|
commitdiff
|
tree
2014-03-06
Ro
s
sen Aposto
l
ov
Removed
the deprecated gmx
.
f
f
and
g
m
x
2
.
ff
.
commit
|
commitdiff
|
tree
2014-03-06
Roland
Sc
h
ulz
U
se gmx_int64_t for gm
x
_off_t
commit
|
commitdiff
|
tree
2014-03-06
Ber
k
Hess
Fi
x
ed exit with
FEP with PME node
s
withou
t
LJ-PME
commit
|
commitdiff
|
tree
2014-03-06
ngoga
Martini CG - Combined angle-t
o
rsion p
o
tentials
commit
|
commitdiff
|
tree
2014-03-06
D
a
vid van der Spoel
S
i
x
n
e
w quotes from classi
c
literatur
e
.
commit
|
commitdiff
|
tree
2014-03-05
Roland
S
chulz
Rem
o
v
e
dependency
o
n
T
NG in tr
x
io
.
h
commit
|
commitdiff
|
tree
2014-03-05
R
oland Sc
h
ulz
Report
MIC SIMD corre
c
tly
commit
|
commitdiff
|
tree
2014-03-05
Mark Abraham
Merge
"
M
e
rge r
e
lease-4-6
i
nto master"
commit
|
commitdiff
|
tree
2014-03-05
B
erk H
e
ss
Buf
f
er est
i
mate now works w
i
th rvd-switch=0
commit
|
commitdiff
|
tree
2014-03-05
R
o
land Sch
u
lz
Check zlib
can actuall
y
be linked
commit
|
commitdiff
|
tree
2014-03-05
R
o
land Schulz
A
void
s
eg
f
a
u
lt when compari
n
g
tpr
commit
|
commitdiff
|
tree
2014-03-04
Mark Abraham
Ad
d
en
u
m an
d
docs fo
r
using t
p
x_
v
er
s
ion
commit
|
commitdiff
|
tree
2014-03-02
T
e
e
mu M
u
rtola
Fix incor
r
ect grid c
e
ll s
i
ze in g_
s
as
-
nopbc
commit
|
commitdiff
|
tree
2014-03-01
Teemu M
u
rtola
Move default li
b
rary path search to program context
commit
|
commitdiff
|
tree
2014-03-01
Mark
A
braham
Ad
d
fat
a
l error for Andersen+constraints+
D
D
commit
|
commitdiff
|
tree
2014-03-01
Chri
s
toph
J
unghans
switch ld_seed from int to
g
mx_int64_t
commit
|
commitdiff
|
tree
2014-03-01
Szi
l
ard Pall
Add
e
d
CUDA LJ-P
M
E
n
bnxn kernels
commit
|
commitdiff
|
tree
2014-02-27
Teemu Mu
r
tola
Improve support for
data sets i
n
C
+
+ tools
commit
|
commitdiff
|
tree
2014-02-27
S
zilard Pall
CU
D
A
k
er
n
els for switched LJ
commit
|
commitdiff
|
tree
2014-02-27
Teemu Murtola
Im
p
rove float
i
n
g point comparisons
i
n unit tests
commit
|
commitdiff
|
tree
2014-02-26
Berk
H
ess
Free
-
energy now
works with the Ver
l
et s
c
heme
commit
|
commitdiff
|
tree
next