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Fix include dependency for getenv
2017-08-07
Mark Abraham
Fix includ
e
dependency
f
or g
e
t
env
commit
|
commitdiff
|
tree
2017-08-06
M
a
rk Abraham
Simp
l
ify resource-division effici
e
ncy che
c
k
commit
|
commitdiff
|
tree
2017-08-06
Mark Abraham
D
ecouple task assignmen
t
from
t
a
sk executio
n
commit
|
commitdiff
|
tree
2017-08-04
Mark Abr
a
ham
Stop
us
i
ng h
w
info_g for reporting
code
commit
|
commitdiff
|
tree
2017-08-03
Mark Abraham
Re
m
oved u
n
u
s
e
d
i
nclude s
t
atement
s
commit
|
commitdiff
|
tree
2017-08-02
Berk He
s
s
Clea
n
up matrix inv
e
rsion
commit
|
commitdiff
|
tree
2017-08-02
Berk Hess
Fix orientation restraint reference
commit
|
commitdiff
|
tree
2017-08-02
David van der Spo
e
l
Worked around
missing O
p
e
nMP implementation in orires
.
commit
|
commitdiff
|
tree
2017-08-01
Ma
r
k Abrah
a
m
I
ntroduced Mdr
u
nne
r
h
i
g
h-
l
evel class
commit
|
commitdiff
|
tree
2017-07-28
David van der Spoel
Added unit-te
s
t for orientatio
n
restraints output
.
commit
|
commitdiff
|
tree
2017-07-27
Mark Abrah
a
m
En
h
a
nce cm
a
ke and re
l
eng handling of
G
MX_U
S
E_R
D
TS
C
P
commit
|
commitdiff
|
tree
2017-07-27
Szilárd Páll
Inform use
r
s about the end of ru
n
DLB
s
tate
commit
|
commitdiff
|
tree
2017-07-19
David van der Spoel
R
emoved
u
nn
e
cessar
y
static declaratio
n
s for comm
a
nd
.
.
.
commit
|
commitdiff
|
tree
2017-07-14
M
ark Abraham
Implement
e
d grom
p
p -
p
o f
o
r options-style mdp hand
l
ing
commit
|
commitdiff
|
tree
2017-07-14
Mark Abra
h
am
Clean up cmake build h
o
st detection
commit
|
commitdiff
|
tree
2017-07-13
Mark Abrah
a
m
Clean up gmx_md
r
un()
commit
|
commitdiff
|
tree
2017-07-13
Mark Ab
r
aha
m
C
l
eaned up mdr
u
n
n
e
r_s
t
art_t
h
reads
commit
|
commitdiff
|
tree
2017-07-11
Roland Schu
l
z
PME-gat
h
er: ma
k
e
v
a
r
iables l
o
cal and
const
commit
|
commitdiff
|
tree
2017-07-11
Teemu
Murto
l
a
Support scoped ke
y
-valu
e
t
r
e
e transform rules
commit
|
commitdiff
|
tree
2017-07-07
Mark Abraham
R
e
facto
r
error handling
in ini
t
_gpu
commit
|
commitdiff
|
tree
2017-07-04
M
a
rk Abraha
m
Clean
up pick_nbnx
n
_reso
u
r
c
e
s
commit
|
commitdiff
|
tree
2017-07-01
Mark Abraham
Clea
n
ed up GPU
e
mulation logic
commit
|
commitdiff
|
tree
2017-06-30
Teemu Mu
r
tola
Fix
b
o
olean serialization
commit
|
commitdiff
|
tree
2017-06-30
Teemu Murt
o
la
E
xte
n
d
k
ey-valu
e
tre
e
co
m
parison
and tests
commit
|
commitdiff
|
tree
2017-06-28
Mark
Abraha
m
Cle
a
n
e
d up high-leve
l
boolean
v
ariable naming
commit
|
commitdiff
|
tree
2017-06-28
Mark Abraham
Merge bra
n
ch release-2016
commit
|
commitdiff
|
tree
2017-06-27
Te
e
mu Murtola
Do no
t
use conf-man
.
p
y
for non-
m
anpage
d
oc build
s
commit
|
commitdiff
|
tree
2017-06-27
Mark Abraham
Minor improvements to test configs
commit
|
commitdiff
|
tree
2017-06-26
E
r
ik Lin
d
ah
l
Fi
x
ARM
N
EON simd debug bu
i
lds
commit
|
commitdiff
|
tree
2017-06-26
Szilárd
P
áll
Add ARM_N
E
ON_
A
SIM
D
post-submit test
commit
|
commitdiff
|
tree
2017-06-26
Jiri
K
ra
u
s
U
pdated application clock h
a
ndling on Pascal+ GPUs
commit
|
commitdiff
|
tree
2017-06-22
Mark Abraham
C
on
s
ol
i
dated logic for
choo
s
i
ng number of thread-MPI
.
.
.
commit
|
commitdiff
|
tree
2017-06-22
Mark Abr
a
ham
Replace misna
m
ed nbnxn_gp
u
_accel
e
ration_supp
o
rted
commit
|
commitdiff
|
tree
2017-06-22
Mar
k
Abrah
a
m
Con
s
olid
a
te a
n
d fix logic for m
d
run -nb and -gp
u
id
commit
|
commitdiff
|
tree
2017-06-21
Szil
á
rd
P
áll
R
e
-e
n
abl
e
lost DD war
n
in
g
+ minor code moder
n
iza
t
i
on
commit
|
commitdiff
|
tree
2017-06-21
Mark Abraha
m
Reform ngpu va
r
iab
l
e
commit
|
commitdiff
|
tree
2017-06-21
Mark Abraham
Remove bUserSetGpuI
d
s
fi
e
ld
commit
|
commitdiff
|
tree
2017-06-12
Ma
r
k
Ab
r
aha
m
Move
g
m
x
_parse_gpu_id out
o
f che
c
king func
t
ion
commit
|
commitdiff
|
tree
2017-06-12
Aleksei Iup
i
n
o
v
Sto
r
e a physical node comm
u
nicator in t_commrec
commit
|
commitdiff
|
tree
2017-06-11
Magnus Lundborg
U
p
dated TNG
to
versio
n
1
.
8
commit
|
commitdiff
|
tree
2017-05-31
Mark Ab
r
aham
New
quote
commit
|
commitdiff
|
tree
2017-05-29
Tee
m
u Murtola
Avoid
s
om
e
inco
r
rect beha
v
ior wi
t
h gmx solvate
commit
|
commitdiff
|
tree
2017-05-29
Teemu Murtola
Remove pbcu
t
il <->
mdtypes cyc
l
i
c
dependen
c
y
commit
|
commitdiff
|
tree
2017-05-29
Vedran Miletić
Standardize use of
|Gromacs|
i
n
reST docs
commit
|
commitdiff
|
tree
2017-05-26
M
a
rk Abraham
Test invsixthroot functi
o
n
as
i
ntended
commit
|
commitdiff
|
tree
2017-05-15
Ma
r
k Abraham
U
p
dat
e
d use o
f
co
m
piler
s
pe
c
ifiers in testing
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Updat
e
d use of gcc-5 specifiers
commit
|
commitdiff
|
tree
2017-05-15
Mark Abraham
Update clang static analyze
r
sl
a
ve to us
e
ve
r
sion 4
commit
|
commitdiff
|
tree
2017-05-14
Mark Abra
h
am
Update cl
a
n
g
-
4
commit
|
commitdiff
|
tree
2017-05-14
Justin Le
m
kul
Cl
a
rifications to editconf help
text
.
commit
|
commitdiff
|
tree
2017-05-14
Ju
s
tin Lemkul
Cl
a
rifications to edi
t
conf help text
.
commit
|
commitdiff
|
tree
2017-05-09
M
a
r
k
A
braham
F
ix
formatting of MKL cmake docs
commit
|
commitdiff
|
tree
2017-05-09
Ma
r
k Abrah
a
m
Merge branch release-2016
commit
|
commitdiff
|
tree
2017-05-09
Mark Abraham
Cleaned up m
e
mory usage in gmx traj
and
t
r
jconv
commit
|
commitdiff
|
tree
2017-04-19
Berk Hes
s
Fix unused SIMD PME ta
b
le kernel
commit
|
commitdiff
|
tree
2017-04-17
Mark Ab
r
aham
Min
o
r c
h
an
g
e to GPU compatibil
i
ty r
e
porting
handling
commit
|
commitdiff
|
tree
2017-04-17
Ma
r
k
Abraham
P
r
opose a
p
ost-submit m
a
tri
x
commit
|
commitdiff
|
tree
2017-04-17
Teemu Murtola
Cons
i
stent approach
for whole-p
r
o
g
r
a
m
tests
commit
|
commitdiff
|
tree
2017-03-31
Mark Abraha
m
Merg
e
branch r
e
lease-20
1
6
commit
|
commitdiff
|
tree
2017-03-22
Mark Abraham
Add sect
i
on
t
o user guid
e
for manag
i
ng simulations
commit
|
commitdiff
|
tree
2017-03-17
M
.
E
r
i
c
Irrgang
A
d
d an extra verbose targ
e
t for d
o
cs
commit
|
commitdiff
|
tree
2017-03-16
Szilárd Páll
Pri
n
t code of unknown OpenCL
e
rror
commit
|
commitdiff
|
tree
2017-03-14
Mark Abraham
M
erge branch release-2016
commit
|
commitdiff
|
tree
2017-03-14
Ma
r
k A
b
r
a
ham
B
u
m
pe
d
versi
o
n to prepare
f
or next pat
c
h release
commit
|
commitdiff
|
tree
2017-03-13
Mark Abrah
a
m
Vers
i
on 2016
.
3
commit
|
commitdiff
|
tree
2017-03-13
Mark
A
braham
Mod
e
rnize write
_
inpfi
l
e
commit
|
commitdiff
|
tree
2017-03-13
Mark Ab
r
aham
M
ode
r
n
i
z
e read_inpf
i
le
commit
|
commitdiff
|
tree
2017-03-13
Ake Sandgren
Fix tune_pme detect
i
on of GPU support
commit
|
commitdiff
|
tree
2017-03-13
A
ke Sandgren
Fix spacing i
n
t
une_pm
e
call to thread-mpi mdrun
commit
|
commitdiff
|
tree
2017-03-09
S
z
ilárd Pál
l
Fix m
d
run hangin
g
u
p
o
n exit with sep PM
E
ra
n
ks
commit
|
commitdiff
|
tree
2017-03-07
Ma
r
k Abraham
F
i
x mi
n
or issues in gmx
tr
a
j -
a
v -af
commit
|
commitdiff
|
tree
2017-03-04
Teemu Murtola
Re
m
ove MDModules
u
se from mdlib
commit
|
commitdiff
|
tree
2017-03-04
David van de
r
Spoel
Re
m
oves
r
ogue printi
n
g to xvg fil
e
in
g
mx min
d
i
st
commit
|
commitdiff
|
tree
2017-03-04
Teemu
M
u
rto
l
a
Split md module facets
to
d
ifferent interfaces
commit
|
commitdiff
|
tree
2017-03-04
Mark
Abraham
Fixe
s
fo
r
xl compilers 13
.
1
.
5 on Power8
commit
|
commitdiff
|
tree
2017-02-20
Mark A
b
raham
A
dd tests for
old gmx energy fu
n
ctionality
commit
|
commitdiff
|
tree
2017-02-17
M
ark Ab
r
aham
Use gm
x
::Mutex and gmx::lo
c
k_guar
d
to fix s
o
me i
s
s
u
es
commit
|
commitdiff
|
tree
2017-02-15
Ma
r
k Ab
r
aham
M
e
rge
bra
n
ch
r
elease-5-
1
into
release-20
1
6
commit
|
commitdiff
|
tree
2017-02-14
Mark A
b
r
aham
R
educe
c
ompilation couplin
g
commit
|
commitdiff
|
tree
2017-02-10
M
a
rk
Abr
a
ha
m
Corrected output of gmx do_dssp -sc
commit
|
commitdiff
|
tree
2017-02-09
T
e
emu Murtola
Multi-ra
n
k threa
d
affinity
t
e
sts
commit
|
commitdiff
|
tree
2017-02-09
Mark Abraham
Comp
l
ete
t
he removal of s
t
at
e
ful R
N
G
commit
|
commitdiff
|
tree
2017-02-09
Ma
r
k Abr
a
ham
Improved state_change_nat
o
ms and us
e
d it m
o
r
e
commit
|
commitdiff
|
tree
2017-02-09
T
eemu
M
urtola
Document key-value tr
e
e
t
r
ans
f
orms and
improve check
s
commit
|
commitdiff
|
tree
2017-02-08
Mark
A
brah
a
m
Ext
e
nd
seria
l
ization
t
o
gmx_int64_t
commit
|
commitdiff
|
tree
2017-02-08
T
eemu Murtola
Generic KeyValueTree
b
roa
d
cast
commit
|
commitdiff
|
tree
2017-02-08
Teemu Mur
t
ola
Gene
r
ic gmx check
i
mplementation
wi
t
h KeyValueTree
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtola
Gen
e
ric gmx dump impleme
n
tation for KeyV
a
lueTr
e
e
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtola
G
e
ner
i
c tpr handling for electric field
commit
|
commitdiff
|
tree
2017-02-08
Aleks
e
i
I
upi
n
ov
PME forc
e
gat
h
ering tests
commit
|
commitdiff
|
tree
2017-02-08
Alekse
i
Iupinov
Fix invalid t
r
icl
i
nic box in the PME test data
commit
|
commitdiff
|
tree
2017-02-08
Mark A
b
raham
Give MDModules respo
n
si
b
ility for option handling
commit
|
commitdiff
|
tree
2017-02-07
Ved
r
an
Miletić
D
o
cu
m
ent running Clang st
a
tic an
a
lyzer manually
commit
|
commitdiff
|
tree
2017-02-07
M
ark A
b
r
a
h
a
m
Merge
branch release-2016
commit
|
commitdiff
|
tree
2017-02-07
Ma
r
k Abraha
m
Bumped versi
o
n to pre
p
ar
e
f
o
r n
e
xt patch release
commit
|
commitdiff
|
tree
2017-02-07
Mark A
b
ra
h
a
m
Vers
i
o
n
201
6
.
2
commit
|
commitdiff
|
tree
2017-02-07
Be
r
k Hess
Ad
d
m
d
p
option check w
i
t
h
decoupled modes
commit
|
commitdiff
|
tree
2017-02-05
M
ark Abraham
Merge branch release-5-1 i
n
to release-2016
commit
|
commitdiff
|
tree
2017-02-03
Mark
A
braham
Re
m
ove typedef st
r
uc
t
in so
m
e md
t
ypes files
commit
|
commitdiff
|
tree
2017-01-31
Mark Abraham
Merg
e
branch
r
ele
a
se-5-1
into release-20
1
6
commit
|
commitdiff
|
tree
next