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Support 4 sized cluster for GPU NBL search
2018-02-14
Berk Hess
Fix grompp
n
e
t charge check
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Fi
x
grompp
net c
h
arge check
commit
|
commitdiff
|
tree
2018-02-14
Mark
A
braham
Prepare
r
e
l
eas
e
notes fo
r
201
8
.
1
commit
|
commitdiff
|
tree
2018-02-13
Mar
k
Abraham
Use
d
eat
h
t
e
st only wh
e
n s
u
pport
e
d
commit
|
commitdiff
|
tree
2018-02-13
Mark Abraham
Separate multisim from com
m
r
e
c
commit
|
commitdiff
|
tree
2018-02-12
Mark Abraham
Analyse
thr
e
ads
on nod
e
b
e
fore settin
g
a
ffi
n
i
t
ies
commit
|
commitdiff
|
tree
2018-02-12
Mark Abraham
Fix reading old force field
files
commit
|
commitdiff
|
tree
2018-02-09
M
a
r
k
A
br
a
ha
m
Merge branch release-2018
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merge "Merge branch release-2016 into release-20
1
8
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
M
a
rk Abraham
Merge branch re
l
e
as
e
-2016 into rele
a
se-20
1
8
commit
|
commitdiff
|
tree
2018-02-08
Aleks
e
i
I
upinov
Enable d
e
b
u
g
FP e
x
ceptions withou
t
TPI,
n
ot with T
P
I
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merge "Merge branch 'r
e
lea
s
e-2018' into master"
commit
|
commitdiff
|
tree
2018-02-06
Mar
k
Ab
r
ah
a
m
Prevent log file energy avera
g
e printin
g
div
i
di
n
g by
.
.
.
commit
|
commitdiff
|
tree
2018-02-02
Ale
k
sei I
u
pin
o
v
D
o
n'
t
pri
n
t
impossible CUDA
version numbe
r
s
in
a
b
s
ence
.
.
.
commit
|
commitdiff
|
tree
2018-02-01
P
aul Baue
r
Add informatio
n
f
or n
2
t fi
l
e form
a
t
commit
|
commitdiff
|
tree
2018-01-27
Ma
r
k Abr
a
ham
Remove unused declaratio
n
commit
|
commitdiff
|
tree
2018-01-25
M
ark Ab
r
aham
Remove unused fields of t_c
o
mmr
e
c
commit
|
commitdiff
|
tree
2018-01-25
Mark Abraham
R
e
du
c
ed includes of commo
n
headers in headers
commit
|
commitdiff
|
tree
2018-01-25
Mark Abraham
Remo
v
ed
m
drun
-multi
commit
|
commitdiff
|
tree
2018-01-24
Mark
Abraham
Change multi-
s
im
t
e
sts to use -mu
l
tid
i
r
commit
|
commitdiff
|
tree
2018-01-24
Mark Abrah
a
m
Remove gmx_inline
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Teach in
c
lude sorter t
o
ig
n
ore cmake-test
f
iles
commit
|
commitdiff
|
tree
2018-01-24
Mark Ab
r
aha
m
Move
W
i
n
do
w
s
icc config
to pos
t
-
submit
testing
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Repla
c
e gmx_bool with
bool
in
bitmask functions
commit
|
commitdiff
|
tree
2018-01-23
M
ark Abraham
Re
m
o
ve s
u
pport for i
m
plicit solvation
commit
|
commitdiff
|
tree
2018-01-23
M
ark Abraham
Remo
v
e
t
o
p
ology support for implicit solv
a
tion
commit
|
commitdiff
|
tree
2018-01-23
Aleksei Iupinov
Te
s
t PME CPU/GPU with walls and
b
ox scaling
commit
|
commitdiff
|
tree
2018-01-23
Aleksei Iu
p
inov
Wrap
t
he P
M
E testing loop in a
m
e
t
ho
d
for extensib
i
lity
commit
|
commitdiff
|
tree
2018-01-23
Mar
k
Abra
h
am
Prelim
i
na
r
y cleanup before removi
n
g ifdef cplusplus
commit
|
commitdiff
|
tree
2018-01-19
Aleksei
I
upinov
A
d
d a death tes
t
for the
d
uplicat
e
i
n
putrec keys check
i
ng
commit
|
commitdiff
|
tree
2018-01-19
Mark Abraham
Merge
"
M
e
rge bran
c
h 're
l
ease-2018'
i
n
t
o master"
commit
|
commitdiff
|
tree
2018-01-19
Aleks
e
i Iu
p
inov
Rename
class BiasReader
to struct B
i
a
sOutputS
e
tup
commit
|
commitdiff
|
tree
2018-01-19
Ma
r
k Abra
h
am
Add dev-g
u
i
d
e
d
ocs for automatic upda
t
e
of regressiontests
commit
|
commitdiff
|
tree
2018-01-19
Aleksei Iup
i
nov
Make the refe
r
ence d
a
t
a
variables
l
ocal
i
n
GetIrT
e
st
commit
|
commitdiff
|
tree
2018-01-19
Ma
r
k Abraham
Fixe
s
for issues found by cla
n
g
6
commit
|
commitdiff
|
tree
2018-01-18
Mark Abraham
Remove supp
o
rt for BlueGene
commit
|
commitdiff
|
tree
2018-01-18
B
erk Hess
Fix COMM
r
e
moval on part of
t
he system
commit
|
commitdiff
|
tree
2018-01-18
Pau
l
Baue
r
A
dd contribu
t
ion information to
w
ebpage
commit
|
commitdiff
|
tree
2018-01-17
A
leksei Iupino
v
Fix
box scaling
in PME
m
ix
e
d
mode
commit
|
commitdiff
|
tree
2018-01-17
Berk He
s
s
Re
-
enable GPU with walls and
1
energy group
commit
|
commitdiff
|
tree
2018-01-16
Mark Abraha
m
Merge "Mer
g
e
r
e
le
a
se-201
8
into master"
commit
|
commitdiff
|
tree
2018-01-16
Rolan
d
Schul
z
Merg
e
releas
e
-2018 into
m
aste
r
commit
|
commitdiff
|
tree
2018-01-16
Berk
H
ess
Avoid mdr
u
n echoing
"
No option -multi"
commit
|
commitdiff
|
tree
2018-01-11
M
a
rk
Abraham
B
u
m
ped
version for n
e
xt p
a
tch r
e
l
e
ase
commit
|
commitdiff
|
tree
2018-01-11
Mark
Abraham
Version 20
1
8
commit
|
commitdiff
|
tree
2018-01-11
M
a
rk Abraham
A
nn
o
u
n
c
e
in
u
ser log files that featur
e
s are dep
r
ecate
d
.
commit
|
commitdiff
|
tree
2018-01-11
Rol
a
nd Schulz
Fix GMX_ENABLE_AVX512_TESTS being internal
commit
|
commitdiff
|
tree
2018-01-10
Mark Abra
h
a
m
Fi
x
autom
a
t
ed
GPU ID assignment
commit
|
commitdiff
|
tree
2018-01-10
S
zi
l
árd Páll
User
g
uide upd
a
tes
to GPU sect
i
on
commit
|
commitdiff
|
tree
2018-01-10
Szilárd Páll
Release notes tweak
s
commit
|
commitdiff
|
tree
2018-01-10
Mark Abr
a
ham
Add relea
s
e no
t
es to source repo
commit
|
commitdiff
|
tree
2018-01-10
Erik Lindahl
Impr
o
ve
p
db2gmx for no
n
standard residu
e
ty
p
e
s
commit
|
commitdiff
|
tree
2018-01-10
Szilá
r
d Pá
l
l
Install g
u
i
d
e updates
commit
|
commitdiff
|
tree
2018-01-10
Szilárd Páll
Environ
m
ent var
i
a
ble doc
s
m
ain
t
en
a
nce
commit
|
commitdiff
|
tree
2018-01-10
Al
e
ks
e
i Iupinov
Do
n
o
t print PME counter brea
k
down
i
f it
'
s empty
commit
|
commitdiff
|
tree
2018-01-10
Mark Abrah
a
m
H
andle
erroneous comma
n
d
line
args better
commit
|
commitdiff
|
tree
2018-01-10
E
r
ik
L
inda
h
l
C
l
arif
i
ed gmx rmsf
d
ocum
e
ntation
commit
|
commitdiff
|
tree
2018-01-09
M
ark
A
braham
Clean
u
p us
e
r
g
u
ide for release
commit
|
commitdiff
|
tree
2018-01-09
Ma
r
k Ab
r
aham
Merge b
r
anch
r
el
e
a
se-2
0
16
into release-2018
commit
|
commitdiff
|
tree
2018-01-09
Berk Hess
D
o
not turn on DL
B
at replica exchange
commit
|
commitdiff
|
tree
2018-01-04
Mark
A
b
raham
Merge branch
r
ele
a
se-2018
commit
|
commitdiff
|
tree
2018-01-04
E
ri
k
Lindahl
Implem
e
nt
c
h
an
g
es f
o
r CMake policy 0068
commit
|
commitdiff
|
tree
2018-01-04
Mark
A
b
r
a
ham
A
d
d
test
c
onfig of GPU build
o
n sl
a
ve withou
t
G
P
U
commit
|
commitdiff
|
tree
2018-01-04
Paul Bauer
F
ix gmx msd when us
i
ng COM removal
a
nd molecules
commit
|
commitdiff
|
tree
2018-01-03
Erik Lin
d
ahl
Fix index err
o
r in gmx chi
commit
|
commitdiff
|
tree
2018-01-03
Paul
B
auer
Correct dihedral restraint se
c
t
ion
i
n Manual
commit
|
commitdiff
|
tree
2018-01-03
E
r
i
k
Lind
a
hl
Avoi
d
FTZ tri
g
geri
n
g simd t
e
st failur
e
s
commit
|
commitdiff
|
tree
2018-01-02
Erik
L
i
nd
a
h
l
Fix OpenCL compiles on Mac OS
commit
|
commitdiff
|
tree
2018-01-02
Erik
L
inda
h
l
Improve manual from comments by
Gang
L
iu
commit
|
commitdiff
|
tree
2018-01-02
Erik Li
n
d
ahl
Make it explicit that time units apply
t
o begin/end
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Don't
r
equire matching
name
s
between rtp and tdb files
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Don't write refer
e
nce pull group
0 to
l
og
commit
|
commitdiff
|
tree
2017-12-30
Mark Abraham
First release
c
a
n
d
i
date for version 2018
commit
|
commitdiff
|
tree
2017-12-26
Erik
L
i
n
dahl
Fix bui
l
ds on ARM & clarify (ARM) GPU
s
upport
commit
|
commitdiff
|
tree
2017-12-22
Mark Abraham
Merge
branch release
-
2016 into release-2018
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Merge
b
ranc
h
release-5-1 into rel
e
ase-20
1
6
commit
|
commitdiff
|
tree
2017-12-21
M
a
r
k Ab
r
aham
Bump minor version for
th
e
or
e
t
i
cal new release
commit
|
commitdiff
|
tree
2017-12-21
Pascal Merz
Documentati
o
n
and fix
e
s
f
or physi
c
al validation
commit
|
commitdiff
|
tree
2017-12-21
Ma
r
k Abraha
m
Upd
a
te double-prec
i
sion test
configura
t
ions
commit
|
commitdiff
|
tree
2017-12-21
Rol
a
nd Schulz
Update checks
f
o
r
BuildOwnFFT
commit
|
commitdiff
|
tree
2017-12-20
M
ark Abra
h
am
Use new def
a
u
ltRealTolerance() to stab
i
li
s
e some
t
es
t
s
commit
|
commitdiff
|
tree
2017-12-20
Mark
Abraham
Merge "M
e
rge branch release-201
6
into r
e
lease-2018
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Mark Abra
h
am
M
e
rge
b
ranc
h
relea
s
e-
2
016 into rele
a
se-2018
commit
|
commitdiff
|
tree
2017-12-19
Mar
k
A
b
raha
m
Thi
r
d beta
release
o
f 2
0
18
commit
|
commitdiff
|
tree
2017-12-19
Mark
A
braham
Fix
t
able tests
an
d
improve table
constr
u
ction
commit
|
commitdiff
|
tree
2017-12-19
Be
r
k
H
e
ss
Make oversubs
c
ription warning consistent
commit
|
commitdiff
|
tree
2017-12-19
C
arsten Kutzner
F
i
x elec
t
r
ic field
.
mdp do
c
umentatio
n
commit
|
commitdiff
|
tree
2017-12-19
Eri
k
L
i
ndahl
Use r
e
d
u
ced
d
e
fault tolerance
s
for tp
x
compar
i
son
commit
|
commitdiff
|
tree
2017-12-18
Roland Schulz
F
i
x cmake
error wit
h
e
macs lock files in
p
lace
commit
|
commitdiff
|
tree
2017-12-17
Roland S
c
hul
z
Change avx
_
128_fma build
to double
commit
|
commitdiff
|
tree
2017-12-17
Roland Schulz
Supp
o
rt Simd4N for SimdRealW
i
d
t
h<4
commit
|
commitdiff
|
tree
2017-12-14
Erik Lindah
l
Fix PBC error in
g
mx_spati
a
l
commit
|
commitdiff
|
tree
2017-12-14
Mark
A
br
a
h
a
m
M
e
rg
e
"Merge
b
ranch release-2016 in
t
o release-2018
.
.
.
commit
|
commitdiff
|
tree
2017-12-12
Erik L
i
ndahl
Disallow a
s
cii formats
for gmx
t
rjcat
commit
|
commitdiff
|
tree
2017-12-12
Mark Abraha
m
Improve grompp mis
s
ing
-
param
e
t
e
r
s error
m
e
ssage
commit
|
commitdiff
|
tree
2017-12-12
M
ark Abra
h
a
m
Merge b
r
anch relea
s
e-201
6
into
r
e
lease-2018
commit
|
commitdiff
|
tree
2017-12-11
Mark
Abrah
a
m
Second bet
a
releas
e
of
2018
commit
|
commitdiff
|
tree
2017-12-11
Erik Lindahl
Remove duplicated
l
in
e
s from OP
L
S ffbonded
.
i
tp
commit
|
commitdiff
|
tree
2017-12-11
Roland Schulz
Replace i
n
tr
i
nsic with inli
n
e asm for A
V
X512 unit
t
est
commit
|
commitdiff
|
tree
2017-12-11
E
r
ik Lin
d
a
h
l
Do
n
't warn
about NVML clo
c
ks tha
t
are at
m
ax
commit
|
commitdiff
|
tree
next