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Work around memory leak in t_state
2015-09-25
Rosse
n
A
p
ostolov
C
o
n
verted math to
C
++
.
commit
|
commitdiff
|
tree
2015-09-18
Ro
s
sen Apost
o
lov
Con
v
e
rted membed
.
c to C++
commit
|
commitdiff
|
tree
2015-09-12
Rossen
A
postolov
Con
v
er
t
ed pb
c
u
ti
l
s to
C
++
commit
|
commitdiff
|
tree
2015-09-09
R
osse
n
Apostol
o
v
C
onv
e
rted topo
l
ogy t
o
C++
.
commit
|
commitdiff
|
tree
2015-09-07
Rosse
n
Apostol
o
v
C
o
nverted imd mo
d
ule to C++
.
commit
|
commitdiff
|
tree
2015-09-04
R
o
sse
n
Apost
o
lov
Conv
e
rt
e
d essential
d
ynamics module t
o
C++
.
commit
|
commitdiff
|
tree
2015-09-04
Rossen Apostol
o
v
Fixed a ty
p
o in OpenCL c
m
ake
syst
e
m
commit
|
commitdiff
|
tree
2015-07-24
Ros
s
en Apo
s
tolov
Conve
r
ted correlation
f
u
n
tc
i
on
s
to C++
.
commit
|
commitdiff
|
tree
2015-06-15
Rossen Apostolov
B
ui
l
din
g
ow
n
fftw now u
s
es version 3
.
3
.
4
commit
|
commitdiff
|
tree
2015-06-02
Ro
s
sen A
p
ostolov
Converted random module to C++
.
commit
|
commitdiff
|
tree
2015-05-27
Rossen Apostolov
Converted
p
ullin
g
code to C+
+
.
commit
|
commitdiff
|
tree
2015-05-12
R
o
ssen Apostol
o
v
A
d
d
e
d
a
n
ote a
b
out
s
c-
c
o
ul being auto turned on
.
commit
|
commitdiff
|
tree
2014-09-26
Rossen Apostol
o
v
Co
n
verted
s
w
a
p mo
d
ule
to C++
.
commit
|
commitdiff
|
tree
2014-09-09
R
o
ss
e
n
Apo
s
tolov
Converted
groupc
o
ord to C++
.
commit
|
commitdiff
|
tree
2014-09-09
R
o
ssen Aposto
l
ov
Converted fft
f
iles to
C++
.
commit
|
commitdiff
|
tree
2014-06-29
Rossen Apos
t
olov
U
se cosis
t
ent styl
e
when refe
r
ring
t
o force fields
.
commit
|
commitdiff
|
tree
2014-06-27
Rossen Aposto
l
o
v
Changed
li
n
kin
g
order to make E
x
trae wo
r
k
.
commit
|
commitdiff
|
tree
2014-06-27
Rossen
A
po
s
tolov
A
d
d
e
d informat
i
on about dihedral
r
estraints
.
commit
|
commitdiff
|
tree
2014-06-27
Ro
s
sen
A
posto
l
ov
Remove install_ma
n
i
f
est
.
txt
during make clean
.
commit
|
commitdiff
|
tree
2014-06-24
R
o
s
s
e
n
Apostolov
Extend version ch
e
cking/warnings
for
checkpoint conti
n
uation
commit
|
commitdiff
|
tree
2014-06-23
Rossen Ap
o
stol
o
v
A
dded
tip5p to the list of
watermodels
i
n some FF
.
commit
|
commitdiff
|
tree
2014-06-22
Rossen
A
postolov
More clear message for un
d
efined pullgro
u
ps
.
commit
|
commitdiff
|
tree
2014-06-20
Rossen Apostolov
Fixed typo in oplsaa AS
P
H charges
.
commit
|
commitdiff
|
tree
2014-06-20
Rossen
A
pos
t
olov
Re
m
oved un
u
sed parameters and cleanup of
inputrec
.
commit
|
commitdiff
|
tree
2014-06-19
Rossen Apos
t
olov
Small typos
in sur
f
ace
t
e
n
s
ion description
.
commit
|
commitdiff
|
tree
2014-06-18
Rossen Apo
s
tolo
v
Added refer
e
nce to cmap
i
n pd
b
2gmx
.
commit
|
commitdiff
|
tree
2014-06-17
Ro
s
sen Apos
t
o
l
ov
Sma
l
l
c
hanges in
appendix A
of the manu
a
l
.
commit
|
commitdiff
|
tree
2014-06-14
Rossen
Aposto
l
o
v
Added t
i
p5pe
wat
e
r m
o
del to oplsa
.
commit
|
commitdiff
|
tree
2014-06-12
Rosse
n
Apos
t
olov
Cleanup environm
e
nt variables
.
commit
|
commitdiff
|
tree
2014-06-11
Rossen Apost
o
l
o
v
Mapped
HIS1 to HSD in charmm27
.
commit
|
commitdiff
|
tree
2014-06-10
R
o
ssen
A
postolov
Print in highe
r
precision repl_ex timest
e
p
.
commit
|
commitdiff
|
tree
2014-06-09
Rossen Apostolov
Issue a wa
r
n
i
ng
f
or using gmx_rms -prev with larg
e
.
.
.
commit
|
commitdiff
|
tree
2014-06-09
Rossen
Ap
o
stolov
I
nstall
libraries
i
n correct dire
c
tories on multiarch
.
.
.
commit
|
commitdiff
|
tree
2014-06-09
Rossen Apostolov
Fixed typ
o
in d
e
scription of con
v
ersion factors
.
commit
|
commitdiff
|
tree
2014-06-04
Rossen Apostolov
U
p
dated
C
-/
N
-
t
erminal partial charges in Amber0
3
.
ff
.
commit
|
commitdiff
|
tree
2014-05-24
Rossen
A
p
os
t
o
l
o
v
Simpl
i
fied
section
"
Porting"
.
commit
|
commitdiff
|
tree
2014-05-24
R
o
ssen
Apostolov
Allow trjconv
t
o keep s
o
m
e
box d
i
mensio
n
s unchanged
.
commit
|
commitdiff
|
tree
2014-05-22
Ro
s
s
en Apostolov
N
or
m
al mo
d
e
s
don't work curren
t
ly
w
it
h
v
irtual
sites
.
.
.
commit
|
commitdiff
|
tree
2014-05-20
Ro
s
sen
A
post
o
lov
Ad
d
ed a not
e
about us
i
ng direc
t
ion-perio
d
ic
pulling
.
commit
|
commitdiff
|
tree
2014-05-20
Rossen Aposto
l
ov
Ad
d
ed a note ab
o
ut
unsupported
V
erlet cutoff +
Bucking
h
am
.
commit
|
commitdiff
|
tree
2014-03-31
Rossen Apostolov
Added CMake sup
p
ort
f
or Extr
a
e
.
commit
|
commitdiff
|
tree
2014-03-17
Rosse
n
Apos
t
olov
Cle
a
n
ed
up endif/else-s in C
M
akeLists
.
txt and *
.
cmake
.
.
.
commit
|
commitdiff
|
tree
2014-03-11
Rossen Apostolov
Remo
v
ed
.
it
p
files from
t
o
p
level directory
.
commit
|
commitdiff
|
tree
2014-03-06
R
o
ss
e
n
A
postol
o
v
Removed the deprecat
e
d
g
mx
.
ff and gmx2
.
ff
.
commit
|
commitdiff
|
tree
2014-02-23
Rossen Apo
s
tol
o
v
R
emoved depre
c
ated
E
nc
a
d FF
.
commit
|
commitdiff
|
tree
2014-02-20
R
o
ssen A
p
ost
o
lov
Rename
f
fopen and ffclose to gm
x
_ff*
.
commit
|
commitdiff
|
tree
2014-01-30
Rosse
n
A
p
osto
l
ov
Remov
e
d ions
.
itp fro
m
GMX
/
share/top directory
.
commit
|
commitdiff
|
tree
2014-01-28
Rossen Apostolov
Bump own fftw
bui
l
d to version 3
.
3
.
3
commit
|
commitdiff
|
tree
2014-01-21
Rossen Apo
s
tolov
Fixed
w
ron
g
m
essage when b
u
i
l
ding
o
wn FFTW
.
commit
|
commitdiff
|
tree
2013-11-28
R
o
ssen Apostolov
Updated to gmoc
k
-1
.
7
.
0
commit
|
commitdiff
|
tree
2011-11-25
Rossen Apostolov
Added
s
upport for submissio
n
to cdash servers
.
commit
|
commitdiff
|
tree
2011-09-27
Ros
s
en Apo
s
tolov
Merge "
R
emoved
C
Make warning for r
e
ce
n
t OpenMPI versions
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
Ros
s
en A
p
ostolov
Upda
t
ed versio
n
: n
o
w 4
.
6
commit
|
commitdiff
|
tree
2011-09-20
Rossen Apost
o
lov
N
e
w rele
a
se: 4
.
5
.
5
commit
|
commitdiff
|
tree
2011-09-19
Rosse
n
A
p
ostolov
Merge
"
Resolve
d
gerr
i
t issue https://gerrit
.
g
r
omacs
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
Rossen Apostolov
Add
e
d
s
u
pport f
o
r g_d
o
s, g_
h
ydorder and g_densorder
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
Rossen Apostolov
Fixed a bug in e
g
bOBC an
d
double precission
.
commit
|
commitdiff
|
tree
2011-09-16
R
o
ssen A
p
ostol
o
v
Merge "g_wham: fi
x
e
d
pullx
.
xvg readi
n
g issue
with pull_geome
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Ro
s
s
en Apost
o
l
o
v
Merge "Added warnin
g
l
i
ne
.
" into rele
a
se-4-5-patche
s
commit
|
commitdiff
|
tree
2011-09-13
Rossen Aposto
l
ov
Merge
"Fixes fo
r
CMa
k
e fi
n
ding FORTRAN library names
.
.
.
commit
|
commitdiff
|
tree
2011-09-09
Rossen Apostol
o
v
A
d
d
e
d supp
o
r
t
fo
r
custom exte
r
nal BLAS/
L
APACK
l
ibrar
i
e
s
.
commit
|
commitdiff
|
tree
2011-05-18
Rossen Apostol
o
v
Fixed g_
t
caf cit
a
tion in html docs
commit
|
commitdiff
|
tree
2011-03-21
R
o
ssen Apostolov
New m
a
intenance release: 4
.
5
.
4
commit
|
commitdiff
|
tree
2011-03-21
R
o
ssen Apostolov
Fixed m
o
re r
e
al/do
u
ble
i
s
sues in g
m
x_de
n
s
i
ty
commit
|
commitdiff
|
tree
2011-03-21
Rosse
n
Apostolov
R
emo
v
ed duplicated EXTRA_D
I
ST
entr
y
in
s
rc/tool
s
/Make
f
il
e
s
.
a
m
commit
|
commitdiff
|
tree
2011-03-21
Ro
s
sen Apostolov
Add
e
d back Template
.
mak
.
commit
|
commitdiff
|
tree
2011-03-21
Rossen Apostolov
Re
m
oved some templ
a
te
f
iles
f
rom
inst
a
ll
a
t
i
on
.
commit
|
commitdiff
|
tree
2011-03-14
R
o
ssen Apo
s
tol
o
v
g_op
t
ions sourc
e
files
are
n
ow properly packag
e
d
commit
|
commitdiff
|
tree
2010-12-16
Rossen Apostolov
Another test commit
commit
|
commitdiff
|
tree
2010-12-15
Rossen
A
p
o
s
tolov
Test
c
ommi
t
commit
|
commitdiff
|
tree
2010-11-09
Rossen Apostolov
New
m
a
i
ntananc
e
rel
e
ase:
4
.
5
.
3
commit
|
commitdiff
|
tree
2010-11-08
R
ossen Apos
t
olov
Reverting back GMX_DLO
P
EN to default ON
commit
|
commitdiff
|
tree
2010-11-08
Rossen Apostolov
Disable GMX_DLOPEN by default
.
commit
|
commitdiff
|
tree
2010-11-08
Rossen Apostolo
v
Add
e
d
support
f
or Altivec kernels on POW
E
RPC
.
commit
|
commitdiff
|
tree
2010-10-30
R
o
ssen
Apost
o
lov
A
d
ded bac
k
the "-dev"
s
uffi
x
e
s
to t
h
e
version strings
.
commit
|
commitdiff
|
tree
2010-10-30
Rossen Apostolo
v
New bugf
i
x release: 4
.
5
.
2
commit
|
commitdiff
|
tree
2010-10-30
Rossen Apo
s
t
olov
For MPI b
u
ilds,
C
M
ake will first try
t
o compile a sampl
e
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Rossen Apostolov
adde
d
g_k
i
netics to the CM
a
k
e build
s
cripts
commit
|
commitdiff
|
tree
2010-09-25
R
o
ssen Apostolov
Reverted change
s
t
o
m
d
_
open
m
m
.
c, get rid of 'nan' in
.
.
.
commit
|
commitdiff
|
tree
2010-09-25
Rossen
A
po
s
t
olov
mdrun-gpu n
o
w doesn't outp
u
t i
n
dividual en
e
rgy
te
r
m
.
.
.
commit
|
commitdiff
|
tree
2010-09-21
R
ossen Apostolov
F
i
xed mis
s
ing inst
a
llation of the openmm_api_wr
a
pper
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Ross
e
n Apostolov
Added do_multipr
o
t
i
n src/contrib,
t
hanks to Ran Friedman
commit
|
commitdiff
|
tree
2010-09-13
Rossen Apostolov
Added depe
n
dencies for openmm_ap
i
_w
r
apper
commit
|
commitdiff
|
tree
2010-09-13
R
os
s
e
n Aposto
l
ov
Added library dependency for
g
m
x
_
g
pu_utils
commit
|
commitdiff
|
tree
2010-09-07
Rossen Apo
s
tolov
Merge bra
n
ch 'release-4-5-patc
h
es'
commit
|
commitdiff
|
tree
2010-09-06
Ros
s
e
n Apostolov
Added a note tha
t
r
u
nning in double precision
is slower
.
commit
|
commitdiff
|
tree
2010-09-06
Rossen Apostol
o
v
A
l
o
t
of CMake optio
n
s
a
r
e
n
o
w m
a
rked as advanced
s
in
c
e
.
.
.
commit
|
commitdiff
|
tree
2010-09-02
R
o
sse
n
Apostolov
Anoth
e
r missing CMake file
.
commit
|
commitdiff
|
tree
2010-09-02
Rossen Apostolov
Merg
e
branch 'rel
e
ase-4
-
5-patches'
commit
|
commitdiff
|
tree
2010-09-02
Rossen Apostolov
U
p
dated the ve
r
sion num
b
ers
to 4
.
5
.
1
.
commit
|
commitdiff
|
tree
2010-09-02
R
ossen Apostolov
Added
f
or dis
t
ribution missing CMa
k
e specific files
.
commit
|
commitdiff
|
tree
2010-09-01
Rossen Apostolov
New release: 4
.
5 (final)
.
Yay!!!
commit
|
commitdiff
|
tree
2010-09-01
Ros
s
en Apos
t
ol
o
v
Added g_rmsdist and g_rotmat to
the CM
a
ke buil
d
sys
t
em
commit
|
commitdiff
|
tree
2010-09-01
Rossen Apo
s
tolov
Small update of
the GPU related d
o
cument
a
tion
.
commit
|
commitdiff
|
tree
2010-09-01
Rossen Apostolo
v
Sma
l
l update o
f
the
G
PU
r
el
a
te
d
d
ocumentation
.
commit
|
commitdiff
|
tree
2010-09-01
Rossen Apos
t
o
lov
Mer
g
e branch 'release
-
4-5-patches' of git
.
g
romacs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
Ro
s
sen Apos
t
ol
o
v
Merge
b
r
a
nch 'release-4-5-patches' of gi
t
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Rossen Apostolov
M
e
rge branch 'r
e
lease
-
4-5-patc
h
es' of git
.
g
roma
c
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Ros
s
en Ap
o
stolov
OpenMM now a
c
cepts cut-of
f
method, since it's
n
eeded
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Ros
s
en
A
postol
o
v
New release 4
.
5-beta4
commit
|
commitdiff
|
tree
next