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Minor change to GPU compatibility reporting handling
2017-04-17
Mark Abra
h
am
Minor change
t
o GPU compatibi
l
it
y
r
e
portin
g
handling
commit
|
commitdiff
|
tree
2017-04-03
Mark Abraham
R
emo
v
e
do_pbc_first
commit
|
commitdiff
|
tree
2017-03-31
Mark Abraham
M
er
g
e branc
h
releas
e
-2016
commit
|
commitdiff
|
tree
2017-03-29
Mark Abrah
a
m
Fix parameter
d
e
scri
p
ti
o
n for dih
e
dral_restr
a
ints
commit
|
commitdiff
|
tree
2017-03-22
Ma
r
k Abraham
Add
se
c
tion t
o
user g
u
ide for m
a
naging simulations
commit
|
commitdiff
|
tree
2017-03-19
Mark Abraham
Fix string handling
f
or gcc 7
commit
|
commitdiff
|
tree
2017-03-14
Mar
k
Abraham
Merge
b
ranch release-2016
commit
|
commitdiff
|
tree
2017-03-14
Mark Ab
r
aha
m
Bu
m
p
e
d version to prepare for next p
a
tch release
commit
|
commitdiff
|
tree
2017-03-13
Mark
Abraham
Version 2
0
1
6
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark Abr
a
ham
Modern
i
ze
w
rite_in
p
f
ile
commit
|
commitdiff
|
tree
2017-03-13
Mark
Abra
h
am
Modern
i
ze rea
d
_inpfil
e
commit
|
commitdiff
|
tree
2017-03-13
Ma
r
k
Abraham
Tests for
g
r
o
mpp
-
f -po
commit
|
commitdiff
|
tree
2017-03-09
Mar
k
Abraham
R
e
factor GPU sel
e
ction handling
commit
|
commitdiff
|
tree
2017-03-07
Mark Ab
r
a
h
am
F
ix m
i
nor issues in gmx traj -av -af
commit
|
commitdiff
|
tree
2017-03-04
Mark Abraham
Fixes for xl co
m
p
ilers 13
.
1
.
5 o
n
Powe
r
8
commit
|
commitdiff
|
tree
2017-02-20
Mark Abraha
m
Add tests for old gmx ener
g
y func
t
ionality
commit
|
commitdiff
|
tree
2017-02-17
M
a
rk
A
b
r
aham
Use gmx::Mutex and gmx::
l
ock_guard to fix some is
s
ues
commit
|
commitdiff
|
tree
2017-02-15
Mark Abraham
M
e
rg
e
bra
n
ch release-5-1
into
r
e
l
ease-2
0
1
6
commit
|
commitdiff
|
tree
2017-02-14
Ma
r
k A
b
r
aham
Fix handling of previous virial
s
commit
|
commitdiff
|
tree
2017-02-14
Mark Abraham
Reduce compilation coupling
commit
|
commitdiff
|
tree
2017-02-10
Mark
A
brah
a
m
Corrected output of gmx
do_dss
p
-sc
commit
|
commitdiff
|
tree
2017-02-09
Mark A
b
r
a
h
a
m
C
o
mplete the rem
o
val
o
f stateful RNG
commit
|
commitdiff
|
tree
2017-02-09
Mark
Abrah
a
m
Impr
o
ved st
a
te_cha
n
ge_n
a
t
o
ms and used it more
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Remove EST_DIST
R
from state
.
h
commit
|
commitdiff
|
tree
2017-02-09
Mark Ab
r
aham
Enhan
c
e warninp
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Extend s
e
rializ
a
tion to
g
mx_int64_t
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Rem
o
v
e
d
o
c
s
for u
n
imple
m
ent
e
d
trjco
n
v
-clusterc
e
nter
commit
|
commitdiff
|
tree
2017-02-08
Mark Abr
a
ham
Create ap
p
lied
-
force
s
module
group
commit
|
commitdiff
|
tree
2017-02-08
Mar
k
Abraham
Give MDModules
r
es
p
onsibility for option handling
commit
|
commitdiff
|
tree
2017-02-07
Mark
A
b
raham
M
erge b
r
anch
r
e
l
ease-2016
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Bump
e
d version to
prepar
e
fo
r
next p
a
tc
h
r
el
e
ase
commit
|
commitdiff
|
tree
2017-02-07
Mar
k
Abrah
a
m
I
n
troduced sy
s
tem prepara
t
ion section
t
o user guide
commit
|
commitdiff
|
tree
2017-02-07
M
a
rk Abraham
V
e
rsio
n
2016
.
2
commit
|
commitdiff
|
tree
2017-02-05
Mark
A
braham
Merge
branch release-5-1 into relea
s
e-20
1
6
commit
|
commitdiff
|
tree
2017-02-03
Mark Abraham
Remove
t
ypedef stru
c
t in some mdtypes files
commit
|
commitdiff
|
tree
2017-02-02
Mark A
b
raham
C
la
r
i
fy use of ta
u
-p a
n
d
pcou
p
ltype
commit
|
commitdiff
|
tree
2017-01-31
Mark A
b
r
ah
a
m
Merge branch
r
elease-5-1 i
n
to release-2016
commit
|
commitdiff
|
tree
2017-01-30
Mark
Abrah
a
m
F
i
x
m
u
lti
-
doma
i
n reruns
commit
|
commitdiff
|
tree
2017-01-30
Mark Abraham
Don't print inval
i
d performanc
e
data
commit
|
commitdiff
|
tree
2017-01-23
Mark Abraham
St
o
p
p
ed h
e
a
d
e
r
f
i
le
s
i
n
c
l
uding stat
e
.
h
commit
|
commitdiff
|
tree
2017-01-22
Mark Abraham
Fixed gmx rmsf -q -oq
.
commit
|
commitdiff
|
tree
2017-01-21
Mark Abraham
Remove
d
init_st
a
te
commit
|
commitdiff
|
tree
2017-01-20
Mark Abr
a
ham
Initiali
z
e GMX_*_LI
B
RAR
I
ES cmake variabl
e
s e
a
rlier
commit
|
commitdiff
|
tree
2017-01-14
Mark Abraham
M
e
rge bra
n
ch
release-2016
commit
|
commitdiff
|
tree
2017-01-06
M
ark
A
braham
D
ocume
n
t
ISeria
l
izer class
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraham
S
t
o
p tryi
n
g
t
o use objdump -
-
reloc on Mac
commit
|
commitdiff
|
tree
2017-01-04
Mar
k
Ab
r
a
h
a
m
Fix
d
ocum
e
nt
a
tion of OptionsV
i
si
t
or
commit
|
commitdiff
|
tree
2017-01-03
Mark Abra
h
am
Merge branch release-5-1
i
n
t
o r
e
lease-2016
commit
|
commitdiff
|
tree
2016-12-20
Mar
k
Abr
a
ham
Corrected docum
e
nt
a
tio
n
about eigenvalue
h
andling
commit
|
commitdiff
|
tree
2016-12-20
Mark A
b
ra
h
a
m
I
mprove build sy
s
t
e
m for plugin s
u
pp
o
rt
commit
|
commitdiff
|
tree
2016-12-20
Mark
Abr
a
ham
Sanitize some include
h
e
aders
commit
|
commitdiff
|
tree
2016-12-20
Mark Abra
h
am
Merge br
a
n
ch
release-2016
commit
|
commitdiff
|
tree
2016-12-15
Mark
Abr
a
h
am
Removed suppor
t
for multiple
en
t
ries i
n
mdp files
commit
|
commitdiff
|
tree
2016-12-15
Mark Abraham
Ha
n
dle warninp correctly i
n
xpm2ps and membed
commit
|
commitdiff
|
tree
2016-12-14
Mark Abraham
Fix mislead
i
ng
p
a
rallelizati
o
n docs for gmx w
h
am
commit
|
commitdiff
|
tree
2016-12-09
Mark Abraha
m
F
ix
l
ogic of
TRR r
e
ading
commit
|
commitdiff
|
tree
2016-12-09
Mark Ab
r
aham
Remove nxframe f
r
om t_trx
s
t
a
t
u
s
commit
|
commitdiff
|
tree
2016-12-08
Mark
Abra
h
am
Consolidate files supporting TNG file I
/
O
commit
|
commitdiff
|
tree
2016-12-07
Mark Abraham
Merge branch re
l
ease-20
1
6
commit
|
commitdiff
|
tree
2016-12-07
M
a
rk Abra
h
a
m
F
ix memory ha
n
dling in gmx du
m
p of TNG file
s
commit
|
commitdiff
|
tree
2016-12-05
Mar
k
Abra
h
am
R
e
move undue narrowing of int
e
ger
in TNG
re
a
ding
commit
|
commitdiff
|
tree
2016-12-01
Mark Abraham
A
d
d INSTAL
L
-dev to aid people doing
u
nu
s
ual
builds
commit
|
commitdiff
|
tree
2016-12-01
M
ar
k
Abraham
Fix minor trjconv bug
commit
|
commitdiff
|
tree
2016-11-23
Mark Abraham
Stop including tng_io_fwd
.
h
commit
|
commitdiff
|
tree
2016-11-16
Mark Abra
h
am
En
h
a
nced ArrayRef
commit
|
commitdiff
|
tree
2016-11-16
Mar
k
Abraham
Cr
e
a
t
ed pad
d
edvector
.
h
commit
|
commitdiff
|
tree
2016-11-16
Mar
k
Abraham
Remove unimpleme
n
t
ed gmx trjcat -vel
commit
|
commitdiff
|
tree
2016-10-31
Mark Abraham
M
e
rge branch re
l
e
a
se-201
6
commit
|
commitdiff
|
tree
2016-10-31
Ma
r
k Abraham
Merge bra
n
ch release-2016
commit
|
commitdiff
|
tree
2016-10-28
Mark Abra
h
am
B
umped v
e
rs
i
on
to prepare for nex
t
patch relea
s
e
commit
|
commitdiff
|
tree
2016-10-28
Mar
k
Ab
r
aham
Vers
i
on 2016
.
1
commit
|
commitdiff
|
tree
2016-10-21
Mark Abraham
U
pdate in
s
tall gu
i
de
commit
|
commitdiff
|
tree
2016-10-21
Mark Abraham
Upd
a
te cppche
c
k
suppor
t
t
o
1
.
76
.
1
commit
|
commitdiff
|
tree
2016-10-19
M
a
rk Abraham
Upgrade cover
a
ge matr
i
x
.
commit
|
commitdiff
|
tree
2016-10-18
Mark Abraham
F
ix SIMD sug
g
estion for
V
MX
commit
|
commitdiff
|
tree
2016-10-12
Mark Ab
r
aham
Make regres
s
iontests update
r
b
uild wo
r
k
f
o
r
master
.
.
.
commit
|
commitdiff
|
tree
2016-10-11
M
a
r
k
Ab
r
ah
a
m
U
pdate for FFTW 3
.
3
.
5
commit
|
commitdiff
|
tree
2016-10-10
Mark Abraham
Mer
g
e
"Merg
e
branch r
e
lease-2016"
commit
|
commitdiff
|
tree
2016-10-09
Mark Abra
h
am
Merge bra
n
c
h
r
e
l
e
a
se-2016
commit
|
commitdiff
|
tree
2016-10-07
Mark Abraham
Add
s
cr
i
pt f
o
r Jenkin
s
regressiontest u
p
date
j
o
b
commit
|
commitdiff
|
tree
2016-10-03
Ma
r
k Abra
h
am
Merge branch rel
e
ase-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-10-03
Mark Abraham
Replac
e
use o
f
deprecated readdir_r
commit
|
commitdiff
|
tree
2016-09-12
Mar
k
Ab
r
aha
m
Preliminary clean up of NVML code
commit
|
commitdiff
|
tree
2016-09-08
Mark A
b
raham
Merg
e
br
a
nch relea
s
e-
5
-1 i
n
to
release-201
6
commit
|
commitdiff
|
tree
2016-09-08
Mark Abraha
m
Bumped p
a
t
c
h nu
m
ber t
o
prepare f
o
r futu
r
e
5
.
1
.
5
release
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Version
5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Ma
r
k
Abra
h
a
m
Removed HIS1
from
oplsaa and charmm def
i
nitions
commit
|
commitdiff
|
tree
2016-09-07
M
a
rk
A
brah
a
m
Fix LYN ch
a
rges in amber03
commit
|
commitdiff
|
tree
2016-09-07
Ma
r
k
Abraham
Fix ambe
r
03 HIP charges
commit
|
commitdiff
|
tree
2016-09-06
Mar
k
Abraham
Work a
r
ou
n
d glibc
2
.
23 wit
h
CUDA
commit
|
commitdiff
|
tree
2016-08-27
Mark
A
braham
Stop using gm
x
_
fatal in grompp
commit
|
commitdiff
|
tree
2016-08-24
Mar
k
Abraham
Re
m
o
ve hacks for outd
a
ted BlueGene sup
p
o
r
t
commit
|
commitdiff
|
tree
2016-08-15
Mark Abraham
Merge branch
r
e
l
ease-2016
commit
|
commitdiff
|
tree
2016-08-15
Mark Abraham
Fixes for B
G
/Q
p
lat
f
o
rm files and
insta
l
l gui
d
e
commit
|
commitdiff
|
tree
2016-08-12
Mark Abraham
Bump
n
umber to prepare for fir
s
t patch r
e
lease
commit
|
commitdiff
|
tree
2016-08-04
Mark Abraham
Versio
n
20
1
6
commit
|
commitdiff
|
tree
2016-07-29
Mark A
b
raham
Improve handling of gmoc
k
and gcc6
commit
|
commitdiff
|
tree
2016-07-29
M
a
rk Ab
r
a
ham
Merge branch release-5-1
i
n
to rele
a
se-2016
commit
|
commitdiff
|
tree
2016-07-28
Mark Abraham
Add toolchain flags for SSE2 compilation
commit
|
commitdiff
|
tree
2016-07-21
M
ark Abrah
a
m
Bumped patc
h
number to
prepare for
future 5
.
1
.
4
r
elease
commit
|
commitdiff
|
tree
next