repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Updated documentation for electric fields.
2015-03-02
David van der Spoel
Updated docume
n
tation for electric f
i
el
d
s
.
commit
|
commitdiff
|
tree
2015-03-02
Berk Hess
Added p
a
rent
h
eses fo
r
casts in SIMD macros
commit
|
commitdiff
|
tree
2015-03-02
Roland S
c
hulz
Do
n
't search i
n
stalla
t
ion prefix if
binary i
s
not foun
d
commit
|
commitdiff
|
tree
2015-03-02
Mark
A
braham
A
d
d in
f
rastructure for r
u
nn
i
ng
M
P
I integration
t
ests
commit
|
commitdiff
|
tree
2015-02-25
Roland Schulz
C++
c
onversi
o
n for PME s
p
re
a
d/gath
e
r
commit
|
commitdiff
|
tree
2015-02-25
Mark Abraham
Ad
d
content
t
o
user guide
commit
|
commitdiff
|
tree
2015-02-25
Mark Abraham
S
p
lit pme
.
c
into multip
l
e files
commit
|
commitdiff
|
tree
2015-02-25
Mark Abraham
Add mdp-option
s
to user guid
e
commit
|
commitdiff
|
tree
2015-02-24
Be
r
k H
e
ss
F
ixed
p
ar
a
llel distribution and thread count reporti
n
g
commit
|
commitdiff
|
tree
2015-02-24
Erik Lindahl
Add AVX-512F SIMD supp
o
r
t
commit
|
commitdiff
|
tree
2015-02-18
Mark
Abrah
a
m
Reenable
SI
M
D
for R-B dihedr
a
ls
commit
|
commitdiff
|
tree
2015-02-13
Mark Abraham
Im
p
lemente
d
d
ocumentation w
i
th sphinx
commit
|
commitdiff
|
tree
2015-02-12
V
e
dran Miletić
Fix removal of
sy
m
l
inks created during installati
o
n
commit
|
commitdiff
|
tree
2015-02-10
Ro
l
and Schulz
Don'
t
s
e
t CFLAGS
f
or
Phi in toolchain
commit
|
commitdiff
|
tree
2015-02-07
Rolan
d
Schulz
Make Fin
d
Boost quite
commit
|
commitdiff
|
tree
2015-02-07
T
ee
m
u Murtola
Support
m
o
r
e
compl
e
x
fixed positi
o
n sel
e
ctions
commit
|
commitdiff
|
tree
2015-02-06
Berk
H
e
s
s
Re-ena
b
led SIMD f
o
r
a
n
g
les and dihedral
s
commit
|
commitdiff
|
tree
2015-02-04
B
e
rk Hess
Correct CUDA kernel
e
n
e
rgy flag
commit
|
commitdiff
|
tree
2015-02-02
Roland Schulz
Fix FP ex
c
eption
i
n
F
E
commit
|
commitdiff
|
tree
2015-02-02
Mark
Ab
r
a
h
am
F
i
x
use of simd
.
h
commit
|
commitdiff
|
tree
2015-01-29
Teemu
Murt
o
la
Add input
file op
t
ions that
accept missing files
commit
|
commitdiff
|
tree
2015-01-29
John Baxter
Removes some unne
c
essary ternary c
o
nditionals
commit
|
commitdiff
|
tree
2015-01-24
Teemu Mu
r
tola
Improve s
e
lection
e
rror m
e
s
sages (use
exce
p
tions)
commit
|
commitdiff
|
tree
2015-01-23
Mark Abrah
a
m
C
h
ange so
m
e lis
t
ed-
f
orces headers
t
o be
library-only
commit
|
commitdiff
|
tree
2015-01-23
Teemu Mu
r
tola
I
g
n
ore test-on
l
y dep
e
ndency cycle
s
commit
|
commitdiff
|
tree
2015-01-20
Teemu Murto
l
a
Make data file path
s
ea
r
ch more reusable
commit
|
commitdiff
|
tree
2015-01-20
Teemu Murtola
Co
n
vert forcefield sea
r
ch to C++
commit
|
commitdiff
|
tree
2015-01-19
Erik
Lindahl
Added tw
o
quotes from Jul
i
e
Bernauer habilita
t
ion
commit
|
commitdiff
|
tree
2015-01-19
James
Barn
e
tt
Add tip4pew parame
t
ers to oplsaa
.
ff
commit
|
commitdiff
|
tree
2015-01-19
Teemu Murtola
Remove AnalysisNeighborhood::setUseBoundingBox()
commit
|
commitdiff
|
tree
2015-01-17
Teemu Mu
r
tola
Merg
e
"Mer
g
e b
r
anch release-5-0"
commit
|
commitdiff
|
tree
2015-01-16
M
ar
k
Abraham
Fix BlueGene/Q b
u
ild with recent CMake
commit
|
commitdiff
|
tree
2015-01-15
Ber
k
Hess
Fix
a
lloc
a
tion i
s
sue wi
t
h
V
V integrator
commit
|
commitdiff
|
tree
2015-01-14
Mark
A
braha
m
Fix and suppre
s
s wa
r
ni
n
gs on
B
lueGene/Q
commit
|
commitdiff
|
tree
2015-01-14
Mark Abraham
Refactor Open
M
P in
i
tialization
commit
|
commitdiff
|
tree
2015-01-14
Mark Abraham
Remove tem
p
orary syml
i
nks from pre-5
.
0 tool n
a
mes
commit
|
commitdiff
|
tree
2015-01-09
Mar
k
A
b
raham
Rem
o
ve
m
drun -tes
t
verlet
commit
|
commitdiff
|
tree
2015-01-08
Teemu
Murto
l
a
Refactor
logic
f
o
r f
i
nding sh
a
re/top/ fi
l
es
commit
|
commitdiff
|
tree
2015-01-08
Mark Abr
a
ham
Fix fl
o
a
tin
g
-po
i
n
t
excepti
o
n
commit
|
commitdiff
|
tree
2015-01-08
Teemu Murtola
Clos
e
d
s
om
e
.
xvg
files th
a
t were be
i
n
g left open
commit
|
commitdiff
|
tree
2015-01-07
Teemu Murtol
a
Split
uni
t
test init from te
s
toption
s
.
cpp
commit
|
commitdiff
|
tree
2015-01-06
Teem
u
Murtola
U
s
e ana
l
ysis nbse
a
rch for sur
f
ace
area cal
c
ulation
commit
|
commitdiff
|
tree
2015-01-05
Te
e
mu Murtola
Minimal C++ replacement for rvec
commit
|
commitdiff
|
tree
2015-01-05
Teemu Murtola
Clarify GMX_MPI managem
e
n
t
commit
|
commitdiff
|
tree
2015-01-05
R
o
la
n
d Schu
l
z
Enable fp-e
x
c
e
ption
s
commit
|
commitdiff
|
tree
2015-01-03
T
e
e
mu Murto
l
a
Minor s
e
lection clarifications
commit
|
commitdiff
|
tree
2015-01-03
Teemu
M
u
r
t
ola
Fi
x
crash with 'z of
.
.
.
' within
an expr
e
ssion
commit
|
commitdiff
|
tree
2014-12-28
Teemu Mur
t
ola
Ad
d
helper
for ge
n
eric C
+
+ co
m
mand-line modules
commit
|
commitdiff
|
tree
2014-12-22
Berk Hess
Fixed pbc
=
xy +
2 wall
s
+
V
e
r
let scheme
commit
|
commitdiff
|
tree
2014-12-22
Berk H
e
s
s
Fix bu
g
F
E
+ GPU
+ 2/3D dom
a
i
n
deco
m
po
s
ition
commit
|
commitdiff
|
tree
2014-12-17
T
eemu Murtola
Make 'gmx sasa'
c
alculation thread-s
a
fe
commit
|
commitdiff
|
tree
2014-12-17
Teemu Murtola
R
e
m
o
v
e some back
w
ards-compatibi
l
ity glue f
o
r Je
n
kins
commit
|
commitdiff
|
tree
2014-12-17
Roland Schulz
Mer
g
e "Merge b
r
anc
h
're
l
eas
e
-5-0'"
commit
|
commitdiff
|
tree
2014-12-17
Rol
a
n
d
S
chulz
Fix cppcheck-1
.
67 warni
n
gs
commit
|
commitdiff
|
tree
2014-12-16
Teemu Murtola
Make 'gmx
s
asa' vol
u
me
computation
tra
n
slatio
n
-i
n
variant
commit
|
commitdiff
|
tree
2014-12-16
Mark
A
braham
Move code to pre
p
are fo
r
GPU interface rework
commit
|
commitdiff
|
tree
2014-12-15
Roland Schulz
F
ix NVML detection on
W
indows
commit
|
commitdiff
|
tree
2014-12-15
Mark A
b
rah
a
m
Mer
g
e "M
e
rge
r
elease
-
4-6 into r
e
l
ease
-
5-0" i
n
t
o
release-5
-
0
commit
|
commitdiff
|
tree
2014-12-15
Teemu Murtola
Use new XML fo
r
m
at with cppcheck
commit
|
commitdiff
|
tree
2014-12-13
Rola
n
d Schulz
U
se bitmask for bonded
commit
|
commitdiff
|
tree
2014-12-13
David van de
r
Spo
e
l
Four new quotes from
a
ro
u
nd the world
.
commit
|
commitdiff
|
tree
2014-12-13
Mark Abr
a
ham
Remove heuristic
g
r
oup
-
scheme neighbour-list
u
pdates
commit
|
commitdiff
|
tree
2014-12-13
Mark Ab
r
ah
a
m
Fix l
a
tent bug in Open
M
P init
i
ali
z
at
i
on
commit
|
commitdiff
|
tree
2014-12-11
Teemu Murtola
C
o
nv
e
rt g
m
x rdf to t
h
e C
+
+
fram
e
work
commit
|
commitdiff
|
tree
2014-12-10
Teemu Mu
r
to
l
a
Fix
misc
.
analysis neighborh
o
od sea
r
ch issues
commit
|
commitdiff
|
tree
2014-12-09
Teemu Murto
l
a
Track
l
o
c
at
i
ons for sel
e
c
t
io
n
p
a
rsing p
r
o
d
ucts
commit
|
commitdiff
|
tree
2014-12-09
Carsten Kutzner
Make
tune_pme
u
n
dersta
n
d
the "-nsteps"
o
ption
.
Fi
x
es
.
.
.
commit
|
commitdiff
|
tree
2014-12-08
Mark Ab
r
aham
Merge
"
Me
r
ge
r
e
lease-
5
-
0 into master"
commit
|
commitdiff
|
tree
2014-12-08
T
e
emu Murtol
a
Rectangu
l
a
r grid for analysis nbse
a
rch
commit
|
commitdiff
|
tree
2014-12-08
B
erk Hess
Fixed pull c
o
o
r
d
i
nit with
r
ate!
=
0, t
_
start!=0
commit
|
commitdiff
|
tree
2014-12-08
Mar
k
Abraham
Fix group-scheme bu
g
wit
h
changing LJ
parame
t
ers in FE
commit
|
commitdiff
|
tree
2014-12-08
Berk Hess
Added
P
BC note to comm-mode=angular warning
commit
|
commitdiff
|
tree
2014-12-08
Mar
k
Abr
a
ham
A
dd basic
GPU supp
o
rt
f
o
r gmx tun
e
-
pme
commit
|
commitdiff
|
tree
2014-12-06
Teemu Murtola
Simplify
a
n
a
lysis
d
ata parallelism mo
d
el
commit
|
commitdiff
|
tree
2014-12-05
Jiri Kra
u
s
Add
optio
n
al NVIDI
A
M
a
n
age
m
e
nt Li
b
rary (NVML
)
I
ntegrati
o
n
commit
|
commitdiff
|
tree
2014-12-05
Mark
A
braham
Clean up
non
-
PME part o
f
e
w
ald module
commit
|
commitdiff
|
tree
2014-12-05
M
ark Ab
r
a
h
am
Mak
e
mdrun print
t
he list
o
f compatib
l
e GPUs
commit
|
commitdiff
|
tree
2014-12-05
M
a
rk Abraham
Crea
t
ed do_for
c
e_
l
i
sted an
d
moved code to
the module
commit
|
commitdiff
|
tree
2014-12-05
B
erk Hess
Make dom
d
ec a proper module
commit
|
commitdiff
|
tree
2014-12-05
Berk Hess
Clarified grompp
pull error messag
e
s
commit
|
commitdiff
|
tree
2014-12-05
Teemu Murtola
Improve se
l
ection parsing error reporting
commit
|
commitdiff
|
tree
2014-12-05
Berk Hess
Avoid
r
ace o
n
dvdl with Verl
e
t+OpenMP+LINCS+F
E
+
V
V
commit
|
commitdiff
|
tree
2014-12-05
Tee
m
u Murtola
Non-periodic nbse
a
rch wi
t
h grid bas
e
d on boundi
n
g box
commit
|
commitdiff
|
tree
2014-12-04
Teemu Murtola
Move/add uncrusti
f
y do
c
ument
a
tion to dev manual
commit
|
commitdiff
|
tree
2014-12-02
Tee
m
u
M
u
rto
l
a
Add '
g
mx pairdist' tool
a
s
partial g_mind
i
st replacement
commit
|
commitdiff
|
tree
2014-12-02
T
eemu Murtola
An
a
lysis
g
rid nbsear
c
h
for more cases
commit
|
commitdiff
|
tree
2014-12-01
B
e
r
k
Hess
Added
warning for unn
e
cessary
sof
t
-
c
ore
commit
|
commitdiff
|
tree
2014-11-29
Teemu Murtola
Basic
supp
o
rt for 'z of
.
.
.
' selections
commit
|
commitdiff
|
tree
2014-11-29
Sz
i
lárd Páll
Add
k
e
r
nel and comp
i
ler suport for CC 3
.
7 de
v
ices
commit
|
commitdiff
|
tree
2014-11-29
Chris
t
ian Wennberg
Fixed typo in
amber
9
9sb
-
ildn f
o
rce fie
l
d
commit
|
commitdiff
|
tree
2014-11-28
Teemu Murto
l
a
C
larify memory management for selec
t
ion value
s
commit
|
commitdiff
|
tree
2014-11-28
Teemu Murtola
H
e
lper f
u
nction fo
r
grouping sele
c
tion positions
commit
|
commitdiff
|
tree
2014-11-28
David van d
e
r Spoel
Fixe
s
r
ecentl
y
introdu
c
ed bug
i
n g
m
x analyze
.
commit
|
commitdiff
|
tree
2014-11-27
Mark Abraham
Re
m
ove use
of in
t
eract
i
on_mask_i
n
di
c
es on BG/Q
commit
|
commitdiff
|
tree
2014-11-27
Teemu Murtol
a
Port gmx-solvate tests to use
C
o
m
mandLineTe
s
tBase
commit
|
commitdiff
|
tree
2014-11-27
Mar
k
Abra
h
am
Merge "Merge rel
e
a
se-5-0 into
master"
commit
|
commitdiff
|
tree
2014-11-27
T
e
e
m
u Murtola
Furth
e
r insert-m
o
lecules cleanup
commit
|
commitdiff
|
tree
2014-11-26
Teem
u
M
u
rtola
Add
som
e
uni
t
test
s
for
surf
a
ce area
c
alculatio
n
commit
|
commitdiff
|
tree
2014-11-26
Mark Abra
h
am
Fi
x
t
r
jconv
m
odifying fr
.
time unnecessarily
commit
|
commitdiff
|
tree
2014-11-26
Ake Sandgren
Fix pr
o
b
l
em with mixe
d
a
f
f
i
nity
m
ask o
n
dif
f
erent nodes
.
commit
|
commitdiff
|
tree
next