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Tests for grompp -f -po
2017-03-13
Mark Abraham
Tests for gromp
p
-f -po
commit
|
commitdiff
|
tree
2017-03-09
Mark
Abraham
Re
f
actor
GP
U
selection handl
i
ng
commit
|
commitdiff
|
tree
2017-02-20
Mark
A
b
raham
Add tests for old gmx ene
r
gy functionality
commit
|
commitdiff
|
tree
2017-02-17
Mark Abr
a
ham
Use gmx::Mutex
and
g
mx::lock_guard t
o
fix some issues
commit
|
commitdiff
|
tree
2017-02-14
Ma
r
k Abraham
Re
d
uce compilation coupling
commit
|
commitdiff
|
tree
2017-02-09
Ma
r
k Abrah
a
m
C
o
mpl
e
te the removal of stateful RNG
commit
|
commitdiff
|
tree
2017-02-09
Mark A
b
raham
I
mprov
e
d state_change_natom
s
and
u
sed it more
commit
|
commitdiff
|
tree
2017-02-09
Ma
r
k
A
braham
Remove EST_DIS
T
R from state
.
h
commit
|
commitdiff
|
tree
2017-02-09
M
ark Abraham
Enhance
w
a
rnin
p
commit
|
commitdiff
|
tree
2017-02-08
Mark Abra
h
am
Extend seria
l
ization to gm
x
_int64_t
commit
|
commitdiff
|
tree
2017-02-08
M
a
rk
A
braham
C
re
a
te applie
d
-forc
e
s m
o
d
ule
group
commit
|
commitdiff
|
tree
2017-02-08
Mark Abra
h
am
Give
MDModules responsibili
t
y fo
r
optio
n
handl
i
n
g
commit
|
commitdiff
|
tree
2017-02-07
Ma
r
k Abr
a
ham
Merge branch rel
e
ase
-
2016
commit
|
commitdiff
|
tree
2017-02-07
Mark
Abrah
a
m
Bumped version to
prepar
e
for next p
a
tch
r
elease
commit
|
commitdiff
|
tree
2017-02-07
Mark A
b
raham
Introdu
c
ed s
y
stem prepa
r
ation sect
i
on to
user guide
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Version 2016
.
2
commit
|
commitdiff
|
tree
2017-02-05
Mark Abraham
Merge branch rel
e
ase-
5
-1 into release-2016
commit
|
commitdiff
|
tree
2017-02-03
Mark A
b
raham
R
emove typedef struct in
s
ome
m
dtypes file
s
commit
|
commitdiff
|
tree
2017-02-02
Mark Abr
a
ham
Clari
f
y
us
e
of tau-p and pco
u
pltype
commit
|
commitdiff
|
tree
2017-01-31
M
ark Abraham
Merge branch relea
s
e
-
5-1
i
nto release-201
6
commit
|
commitdiff
|
tree
2017-01-30
Mar
k
Abraham
Fix mult
i
-domain r
e
runs
commit
|
commitdiff
|
tree
2017-01-30
Mark
A
b
r
a
h
a
m
Don't
p
r
int inv
a
lid performa
n
ce data
commit
|
commitdiff
|
tree
2017-01-23
Mark Abraham
Stopped header files including state
.
h
commit
|
commitdiff
|
tree
2017-01-22
Mark Ab
r
a
ham
Fixed g
m
x rm
s
f
-q -oq
.
commit
|
commitdiff
|
tree
2017-01-21
Mark Abraham
R
emoved
i
nit_state
commit
|
commitdiff
|
tree
2017-01-20
Mark Abrah
a
m
Init
i
alize GM
X
_*_LIBRARIES c
m
ake variables earlier
commit
|
commitdiff
|
tree
2017-01-14
Mark Abr
a
ham
Mer
g
e branch release-2
0
16
commit
|
commitdiff
|
tree
2017-01-06
Mark Abraham
D
o
cument ISe
r
ializer clas
s
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraham
S
t
op tr
y
ing t
o
use objdump
-
-reloc on Mac
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraham
Fix documentat
i
on
o
f
O
p
tionsVisitor
commit
|
commitdiff
|
tree
2017-01-03
M
ark Abra
h
am
M
e
rge
branch release
-
5-1
i
n
t
o release-2016
commit
|
commitdiff
|
tree
2016-12-20
Mark Abrah
a
m
Corrected d
o
cumentation about eigenva
l
u
e handling
commit
|
commitdiff
|
tree
2016-12-20
Mark
A
b
r
aham
I
m
prove
b
uild system for
p
l
u
gin support
commit
|
commitdiff
|
tree
2016-12-20
M
a
rk Ab
r
aham
Sanit
i
ze some include headers
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Merg
e
b
r
anch release-2016
commit
|
commitdiff
|
tree
2016-12-15
Mark Abraham
R
emo
v
ed support f
o
r mu
l
t
i
ple entrie
s
in mdp files
commit
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commitdiff
|
tree
2016-12-15
Mark Abraham
Handle warni
n
p correctly in xpm2ps and membed
commit
|
commitdiff
|
tree
2016-12-14
Mark Abraham
Fix
misl
e
a
din
g
paralleliza
t
ion docs fo
r
g
m
x
wham
commit
|
commitdiff
|
tree
2016-12-09
Mark
A
b
r
aham
Fix logic of
TRR reading
commit
|
commitdiff
|
tree
2016-12-09
M
a
rk Abra
h
am
R
em
o
ve nxfr
a
m
e
from t_trxstatus
commit
|
commitdiff
|
tree
2016-12-08
Mark Abraham
C
o
nsolida
t
e
files supporting TNG file I/O
commit
|
commitdiff
|
tree
2016-12-07
Ma
r
k Ab
r
aham
Merge branc
h
rel
e
as
e
-2016
commit
|
commitdiff
|
tree
2016-12-07
Ma
r
k
Abraham
Fix memory handling
in gm
x
d
u
mp of
T
NG files
commit
|
commitdiff
|
tree
2016-12-05
Mark Ab
r
aham
Remove und
u
e narro
w
ing of inte
g
er in TNG reading
commit
|
commitdiff
|
tree
2016-12-01
Mark Abraham
Add
I
NSTALL-dev to ai
d
people doi
n
g
u
nu
s
ual builds
commit
|
commitdiff
|
tree
2016-12-01
Mark Abr
a
ham
F
i
x minor trjconv bug
commit
|
commitdiff
|
tree
2016-11-23
Ma
r
k Abr
a
ham
S
top inclu
d
ing tng_io_fwd
.
h
commit
|
commitdiff
|
tree
2016-11-16
Mark Abraha
m
Enhanced Ar
r
ayRef
commit
|
commitdiff
|
tree
2016-11-16
Mark Abraham
Created pa
d
dedvector
.
h
commit
|
commitdiff
|
tree
2016-11-16
M
a
rk Ab
r
aham
Remove
u
nimpl
e
m
en
t
ed gmx
trjc
a
t -vel
commit
|
commitdiff
|
tree
2016-10-31
M
ar
k
Abraham
Merge
b
ranch release-2016
commit
|
commitdiff
|
tree
2016-10-31
Mark Abraham
Merge
branch relea
s
e-2016
commit
|
commitdiff
|
tree
2016-10-28
Mark
A
braham
Bumpe
d
v
e
rsion to prepare
f
or next pat
c
h r
e
lease
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraham
Version 2016
.
1
commit
|
commitdiff
|
tree
2016-10-21
Mark Abraham
Up
d
ate
i
n
s
t
all guide
commit
|
commitdiff
|
tree
2016-10-21
Mark Abraham
Update
c
ppc
h
e
c
k
s
u
p
p
ort t
o
1
.
76
.
1
commit
|
commitdiff
|
tree
2016-10-19
Mark Abr
a
h
a
m
U
p
grade cover
a
ge
matrix
.
commit
|
commitdiff
|
tree
2016-10-18
Mark A
b
rah
a
m
Fi
x
SIMD sugges
t
ion fo
r
VM
X
commit
|
commitdiff
|
tree
2016-10-12
Mark Abraham
Make r
e
g
ressiontests updater build work for
mast
e
r
.
.
.
commit
|
commitdiff
|
tree
2016-10-11
Mark Abraha
m
Update
f
or FF
T
W 3
.
3
.
5
commit
|
commitdiff
|
tree
2016-10-10
M
a
rk A
b
raham
M
erge "M
e
rg
e
branc
h
releas
e
-2016"
commit
|
commitdiff
|
tree
2016-10-09
M
a
rk Abraham
M
erge
b
ranch release-
2
016
commit
|
commitdiff
|
tree
2016-10-07
Ma
r
k Abraham
Add s
c
ript for Jenk
i
ns regressiontest update
job
commit
|
commitdiff
|
tree
2016-10-03
Mark
A
braham
Merge branch r
e
lease-5
-
1 into release-2
0
16
commit
|
commitdiff
|
tree
2016-10-03
Mark Abraham
Re
p
lace use
o
f deprecated
r
eaddir_r
commit
|
commitdiff
|
tree
2016-09-12
M
a
rk Ab
r
aham
Preliminary clean u
p
of NVML code
commit
|
commitdiff
|
tree
2016-09-08
Mark Abraham
Merge bran
c
h
re
l
ease-5
-
1
into release-2016
commit
|
commitdiff
|
tree
2016-09-08
Mark Abraham
Bu
m
ped p
a
t
ch
n
umber to prepare for
f
utur
e
5
.
1
.
5
release
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Version 5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Removed HIS1 from op
l
saa and
c
h
a
rmm definitions
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Fix LYN ch
a
rges in
amber03
commit
|
commitdiff
|
tree
2016-09-07
Mark A
b
raham
Fix amb
e
r03 HIP
charge
s
commit
|
commitdiff
|
tree
2016-09-06
Mark Abraha
m
Work around glibc
2
.
23 wi
t
h C
U
DA
commit
|
commitdiff
|
tree
2016-08-27
Mark Abraham
St
o
p
u
si
n
g
g
mx_fatal in g
r
ompp
commit
|
commitdiff
|
tree
2016-08-24
Mark Abraham
Remo
v
e ha
c
ks for outdate
d
BlueGene support
commit
|
commitdiff
|
tree
2016-08-15
Mark
A
b
raham
Merge
b
ranch r
e
le
a
se-2016
commit
|
commitdiff
|
tree
2016-08-15
Mark Abraham
Fixes for
B
G
/Q
p
latform files and inst
a
ll g
u
ide
commit
|
commitdiff
|
tree
2016-08-12
Mark
Abraha
m
Bu
m
p number
t
o prep
a
re
f
or first pa
t
ch release
commit
|
commitdiff
|
tree
2016-08-04
Mark Abraham
V
e
r
s
ion 2016
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraham
Impr
o
ve handling of
g
m
o
ck and gcc6
commit
|
commitdiff
|
tree
2016-07-29
Mar
k
Abr
a
ham
M
e
rge branch rele
a
se-5-1 into release
-
2016
commit
|
commitdiff
|
tree
2016-07-28
Mark Abraham
Add toolchain fl
a
gs for SSE2 compilation
commit
|
commitdiff
|
tree
2016-07-21
M
a
r
k
Abraham
B
u
m
ped
p
atch
n
u
mber to prepar
e
fo
r
future 5
.
1
.
4 relea
s
e
commit
|
commitdiff
|
tree
2016-07-14
Mark Abra
h
am
Fix iss
u
es with
u
sing int f
o
r numbe
r
of
steps
commit
|
commitdiff
|
tree
2016-07-13
Mark Abraham
Version 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
Mark Abraham
Merge
b
ranc
h
releas
e
-201
6
commit
|
commitdiff
|
tree
2016-07-12
Mark Ab
r
ah
a
m
Fix
trr m
a
g
ic
numb
e
r readi
n
g
commit
|
commitdiff
|
tree
2016-07-11
Mark Abraha
m
Fix gmx
md
r
un -membe
d
-ntmpi -1
commit
|
commitdiff
|
tree
2016-07-11
Mar
k
Abrah
a
m
Fix
r
egress
i
ontest
d
o
wnl
o
a
d
md5sum
commit
|
commitdiff
|
tree
2016-07-09
Mark Abraham
First 2
0
16 release c
a
ndidate
commit
|
commitdiff
|
tree
2016-07-08
M
a
rk
Abraham
Mer
g
e b
r
anch r
e
lea
s
e
-5-1 into release-201
6
commit
|
commitdiff
|
tree
2016-07-08
Mark A
b
raham
S
im
p
lify SIMD compiler flag c
o
n
structio
n
commit
|
commitdiff
|
tree
2016-07-07
Mark Abraham
Move con
s
is
t
e
n
c
y ch
e
ck for number of threads
commit
|
commitdiff
|
tree
2016-07-07
Mark A
b
raham
F
i
x
b
u
ild
if li
b
cud
a
is
f
oun
d
bu
t
nvcc i
s
no
t
commit
|
commitdiff
|
tree
2016-07-04
Mark Abraham
Fixes for
P
owe
r
7 big-e
n
d
i
an
commit
|
commitdiff
|
tree
2016-07-01
Mark A
b
r
a
ham
Fix us
e
of _POSIX_
T
H
READ
*
commit
|
commitdiff
|
tree
2016-06-30
Mark Abra
h
a
m
Merge bra
n
ch
r
elease-5-1 into
r
ele
a
se-
2
016
commit
|
commitdiff
|
tree
2016-06-29
Mark
A
braham
Refactor sy
s
co
n
f checking
commit
|
commitdiff
|
tree
2016-06-29
Mark Abr
a
ha
m
Wo
r
k around glibc 2
.
23 with CU
D
A
commit
|
commitdiff
|
tree
2016-06-28
M
a
rk Abraham
Update to inclu
d
e
a
g
cc 6
.
1
c
onfigurat
i
on
commit
|
commitdiff
|
tree
next