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Continuing to fix threading on Cygwin
2012-05-26
Mark A
b
raham
C
ontin
u
ing to fix threading o
n
C
y
gwin
commit
|
commitdiff
|
tree
2012-04-19
Mark A
b
raham
V
arious improvements to shell code
commit
|
commitdiff
|
tree
2012-04-14
M
a
rk Abr
a
ham
Described default
outp
u
t behavio
u
r
commit
|
commitdiff
|
tree
2012-04-14
Mark Abraha
m
Cl
a
rified w
a
rning messa
g
e
commit
|
commitdiff
|
tree
2012-04-14
Mark Abraham
Clari
f
ied warning st
r
ing
commit
|
commitdiff
|
tree
2012-04-10
Mark Abraham
Made g_h
e
lix sensitive to CHARMM a
t
om nami
n
g
commit
|
commitdiff
|
tree
2012-04-10
Mark Abra
h
am
P
e
rmit
t
h
reads build on
C
ygwin
commit
|
commitdiff
|
tree
2012-04-09
Mark
A
braha
m
D
o
cumentation and error message en
h
a
n
cements
commit
|
commitdiff
|
tree
2012-04-09
Mark Abraham
Lots of manual
u
p
da
t
es
commit
|
commitdiff
|
tree
2012-04-09
Mark Abr
a
h
a
m
Consolidated
docum
e
n
tat
i
on of
.
m
d
p
rest
r
ai
n
t options
commit
|
commitdiff
|
tree
2012-04-02
M
a
rk A
b
raha
m
Improved pdb2gmx error m
e
ssa
g
e
commit
|
commitdiff
|
tree
2012-04-02
M
ark Ab
r
aham
Keep CMake quiet about a C
y
g
win issue
commit
|
commitdiff
|
tree
2012-03-18
M
ark A
b
raham
Warnings against
e
quilibr
a
ti
n
g
with
P
-
R
P-coupling
commit
|
commitdiff
|
tree
2012-03-15
M
a
rk
A
brah
a
m
C
la
r
ified wo
r
ding of documentation
commit
|
commitdiff
|
tree
2012-03-14
M
ark Abraham
Changed cryptic error message
s
a
bout disk quota
commit
|
commitdiff
|
tree
2012-03-09
Mark Abraham
M
o
re ed
i
t
o
rial
f
ixes to tool docum
e
nta
t
ion
commit
|
commitdiff
|
tree
2012-03-09
Mark Abraham
E
ditorial changes to to
o
l
s
doc
u
me
n
tation
commit
|
commitdiff
|
tree
2012-03-08
Mark A
b
r
a
ham
Improved
w
arning note
w
ith D
D
and pe
r
io
d
ic mo
l
ecu
l
e
s
commit
|
commitdiff
|
tree
2012-03-08
Mark
A
braham
M
ade d
e
scri
p
t
ion str
i
ng for
g_
s
elect -se
l
ect
c
l
e
arer
commit
|
commitdiff
|
tree
2012-03-08
Mark A
b
raha
m
Improved
cryptic
error message
commit
|
commitdiff
|
tree
2012-02-24
Ma
r
k Abraha
m
Mino
r
format
t
i
ng
fixes to
.
mdp option doc
u
mentatio
n
commit
|
commitdiff
|
tree
2012-02-23
Mark Abr
a
ham
Fix pdb2gmx -cmap in corner cases
commit
|
commitdiff
|
tree
2012-02-10
Mark Abraham
Fi
x
ed g_s
h
am using mor
e
than three dimens
i
ons
commit
|
commitdiff
|
tree
2012-02-10
M
a
rk
A
b
r
ah
a
m
Integer mu
l
tiplication
that
c
h
e
cks for overflow
commit
|
commitdiff
|
tree
2012-02-01
Mark Abraham
Fixe
d
t
rjc
o
nv -su
b
commit
|
commitdiff
|
tree
2012-02-01
Mark Ab
r
aham
Improved error
m
essage
commit
|
commitdiff
|
tree
2012-01-31
Mark Abraham
Made error m
e
ssage
even mo
r
e explicit
commit
|
commitdiff
|
tree
2012-01-31
Mark
A
braham
Corr
e
cted
u
se
of ?: i
n
con
d
itional
commit
|
commitdiff
|
tree
2012-01-10
Mar
k
Abraham
Fixed use of
i
sfi
n
ite and
_is
f
inite
commit
|
commitdiff
|
tree
2012-01-04
Mark Ab
r
aham
Added CMake To
o
lchai
n
file for BlueGen
e
/P
commit
|
commitdiff
|
tree
2011-12-29
Mark Abraham
Docu
m
ented the function of g_clus
t
er -cl
-
noav
commit
|
commitdiff
|
tree
2011-12-14
Mark Abr
a
ha
m
R
e-fixed static l
i
nking of
maths libraries
u
nder UNIX
commit
|
commitdiff
|
tree
2011-12-13
Mark Abraham
Relaxe
d
some assumptions abou
t
t
raject
o
ry times
commit
|
commitdiff
|
tree
2011-11-23
M
ark A
b
r
a
h
am
Fixe
d
g_ang
l
e -f -
o
r to copy
t
imes from
-
f
to -or
commit
|
commitdiff
|
tree
2011-11-02
Mark
Abraham
Fix
f
or GB, double,
SSE2 and optimized
k
ernels
commit
|
commitdiff
|
tree
2011-11-01
Mark Abra
h
a
m
Trig
g
er correct kerne
l
s
u
n
der
C
yg
w
in
commit
|
commitdiff
|
tree
2011-10-27
Mark Abraham
Made rea
d
i
n
g
of b
i
nary matrices more robust
commit
|
commitdiff
|
tree
2011-10-19
M
a
rk Abrah
a
m
Correc
t
ed
c
ha
r
ge of
C
H
A
RMM zi
n
c ion
t
o
+
2
commit
|
commitdiff
|
tree
2011-10-06
Mark Abraham
Removed erroneous
use of MASSV on Bl
u
eGene
commit
|
commitdiff
|
tree
2011-10-06
Mark Abraha
m
Fix
e
s
f
or GB kernel
commit
|
commitdiff
|
tree
2011-09-27
M
a
rk Abraham
Ad
d
ed
t
ip fo
r
converting
.
xpm to something useful
commit
|
commitdiff
|
tree
2011-09-26
Mark
A
braha
m
Dropped some hin
t
s i
n
t
h
e documentation
commit
|
commitdiff
|
tree
2011-09-26
Mark Ab
r
aham
R
emoved CMa
k
e
warning for recent OpenMPI v
e
rsions
commit
|
commitdiff
|
tree
2011-09-15
Mark Ab
r
a
h
a
m
Fi
x
trjco
n
v -sub
commit
|
commitdiff
|
tree
2011-09-15
Ma
r
k Abrah
a
m
Warning abo
u
t trjconv
-sub needing man
y
files
open
commit
|
commitdiff
|
tree
2011-09-15
Mark
Abra
h
a
m
g_sham -mdata is an
input file, n
o
t ou
t
put
f
i
le
commit
|
commitdiff
|
tree
2011-09-14
Mark Abraham
Format warning
b
et
t
e
r
commit
|
commitdiff
|
tree
2011-09-13
Mark A
b
ra
h
am
Fix
p
db2gm
x
-de
b
ug a
n
d
.
hdb
fi
l
e
s
commit
|
commitdiff
|
tree
2011-09-13
Mark Abr
a
ham
Fix
f
or CMake finding LAPAC
K
commit
|
commitdiff
|
tree
2011-09-13
Mark Abraham
Ad
d
ed ACE and
CT3 to CHARMM27 aminoacids
.
r
tp
commit
|
commitdiff
|
tree
2011-09-13
Mar
k
Abraha
m
Fixe
d
charge groups of CHARMM
2
7 DNA/
R
NA terminal
H
commit
|
commitdiff
|
tree
2011-09-13
M
a
r
k Abraham
F
i
x
es for
C
Ma
k
e f
i
ndi
n
g
FORTRAN library names on POWER6
commit
|
commitdiff
|
tree
2011-09-06
Mark
A
braham
Fix b
u
g with
large i
n
ts without MPI_IN_PLACE
commit
|
commitdiff
|
tree
2011-09-01
Mark
A
braham
M
a
d
e grompp note a
b
out non-
z
ero
ch
a
rge more useful
commit
|
commitdiff
|
tree
2011-09-01
M
a
r
k
Abr
a
ham
Re-imp
l
e
m
e
nted gene
r
ating default
prot
e
in index groups
commit
|
commitdiff
|
tree
2011-09-01
Mark Abraham
Adjusted constr
u
ction of def
a
ult index groups
commit
|
commitdiff
|
tree
2011-09-01
Mark
A
b
raham
Fixed com
m
ent
commit
|
commitdiff
|
tree
2011-08-23
Mark Abraham
Fixed g_disre derefer
e
ncing cr
commit
|
commitdiff
|
tree
2011-08-23
Mark
Abraham
Typo fix
commit
|
commitdiff
|
tree
2011-08-19
M
a
rk
Abraham
Explain
e
d term
i
nal residues and AMBER in pdb2g
m
x -h
commit
|
commitdiff
|
tree
2011-08-16
Ma
r
k
A
bra
h
am
Made f
r
ee en
e
rgy pertur
b
a
t
ion w
o
r
k with CMAP
commit
|
commitdiff
|
tree
2011-08-03
Mark Abraham
Fixed out
p
ut
bug
i
n de
m
ux
.
pl
commit
|
commitdiff
|
tree
2011-07-17
Mar
k
Abraham
Streamlined small part of pdb2gmx
commit
|
commitdiff
|
tree
2011-07-15
Mark Abraham
Re
a
ding a
.
g96 trajec
t
ory now
c
aus
e
s fatal error
commit
|
commitdiff
|
tree
2011-07-11
Mark
A
braha
m
Fix
s
o
m
e
i
dent
i
fi
e
r naming issues in last commit
commit
|
commitdiff
|
tree
2011-07-11
Mark Abraham
Avoided some
inte
g
er overflows
commit
|
commitdiff
|
tree
2011-07-08
Mark
Abraham
Clarified
use of OPLS/AA zwitteri
o
n t
e
rmini
commit
|
commitdiff
|
tree
2011-07-08
M
a
r
k
A
b
ra
h
am
F
ixed improp
e
r
f
ile close
w
i
th GB and mdrun -debug
commit
|
commitdiff
|
tree
2011-07-08
M
ark Abraham
M
ade pd
b
2gmx e
r
r
o
r messa
g
e less cryptic
commit
|
commitdiff
|
tree
2011-06-29
Mark
A
braham
Re
v
ert
"dr
a
ft"
commit
|
commitdiff
|
tree
2011-06-29
Mark Abrah
a
m
Impr
o
ved e
r
r
or message
and docum
e
nta
t
ion
commit
|
commitdiff
|
tree
2011-06-29
Mark Abraham
draft
commit
|
commitdiff
|
tree
2011-06-21
Ma
r
k Abr
a
h
a
m
Expanded LINC
S
warnin
g
text
commit
|
commitdiff
|
tree
2011-06-07
M
a
r
k
Ab
r
aham
Fixed s
p
elling of repr
o
d
ucibl
e
commit
|
commitdiff
|
tree
2011-05-11
Mark Abraham
Add
e
d referen
c
e to g_sas -h
commit
|
commitdiff
|
tree
2011-05-11
M
a
rk Abraham
Cleaned up g
_
sas help
t
ext
commit
|
commitdiff
|
tree
2011-05-09
M
a
rk Abraham
Added
hint about ca
l
lin
g
trjconv mor
e
than once
commit
|
commitdiff
|
tree
2011-05-09
Mark Abraham
Spaced
out paragraphs i
n
trjconv h
e
lp
commit
|
commitdiff
|
tree
2011-05-02
Mark Abraham
Remo
v
e
d dupli
c
ate
definition
o
f md_print_warning
(
)
commit
|
commitdiff
|
tree
2011-05-01
Mark
Ab
r
aham
F
ix
e
d desc
r
ipti
o
n
o
f
.
mdp option to "h-bonds"
commit
|
commitdiff
|
tree
2011-04-14
M
a
rk Abraham
R
emoved un
n
ecessar
y
#inclu
d
es
commit
|
commitdiff
|
tree
2011-04-14
Mark Ab
r
aham
De
l
e
t
ed
d
upli
c
at
e
d
code
commit
|
commitdiff
|
tree
2011-04-14
Ma
r
k Ab
r
ah
a
m
Moved
v
arious support func
t
i
o
n
s
for do_md into mdlib
commit
|
commitdiff
|
tree
2011-04-14
Mark Abraham
Moved iterated-constraints code into mdli
b
commit
|
commitdiff
|
tree
2011-04-14
Mark Abraham
Moved heuris
t
ic neighbor-list code into mdli
b
commit
|
commitdiff
|
tree
2011-04-14
Mark
A
b
raham
F
ixed code duplication
commit
|
commitdiff
|
tree
2011-04-14
Mark Abrah
a
m
Fi
x
e
d
header #ifndef test
commit
|
commitdiff
|
tree
2011-03-30
M
a
r
k Abraham
Re
m
oved
u
sel
e
ss const
q
u
al
i
fier
commit
|
commitdiff
|
tree
2011-03-30
Mark Abraham
Suppressed
C
ygwin C-onl
y
compiler warni
n
gs
commit
|
commitdiff
|
tree
2011-03-26
Mark Abraham
Fixed g_clust
e
r
l
o
gic
e
rror
commit
|
commitdiff
|
tree
2011-03-26
Mark Abr
a
ham
M
a
de
g
m
x
_rmpbc_t obje
c
t fun
c
tio
n
s not segfa
u
lt
commit
|
commitdiff
|
tree
2011-03-26
Mark Abraham
Fixed matio
.
c sf
r
ee(
)
that made
D
vdS cry
.
commit
|
commitdiff
|
tree
2011-03-08
Mark A
b
raham
Added gromp
p
note
a
bout a
v
o
iding zero-step EM
commit
|
commitdiff
|
tree
2011-02-16
M
ark
A
braham
C
l
a
rifi
e
d source
o
f g_rmsf reference frame
commit
|
commitdiff
|
tree
2011-02-13
M
ark Abr
a
ham
A
d
d
ed workaround for F_GB13 duplicates
commit
|
commitdiff
|
tree
2011-02-13
Mark
Abrah
a
m
Fi
x
e
d
erroneous floating-p
o
int comparison
commit
|
commitdiff
|
tree
2011-02-12
Mark Abraham
Added note
about doing rep
e
at invoc
a
tions of
gen
b
ox
commit
|
commitdiff
|
tree
2011-02-11
Mark Abra
h
a
m
Removed anci
e
nt
C
VS tag
l
i
n
es
commit
|
commitdiff
|
tree
2011-02-11
Mark A
b
r
a
ham
Used some sp
a
cing to make co
d
e
r
e
a
dabl
e
commit
|
commitdiff
|
tree
2011-02-11
Mark Abraham
Used symbolic cons
t
ant mor
e
cons
i
stentl
y
commit
|
commitdiff
|
tree
next