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
Improved some mdrun integration tests
2016-03-19
Mark Abraham
I
mproved some mdrun integra
t
i
o
n tests
commit
|
commitdiff
|
tree
2016-03-18
V
iveca
L
indahl
Added pull c
o
ord
i
nate geome
t
ry angle
.
commit
|
commitdiff
|
tree
2016-03-18
David van der Spoe
l
Fixed division by z
e
r
o
in polarize
.
commit
|
commitdiff
|
tree
2016-03-18
Ni
c
hol
a
s
Br
e
en
Various minor spelling
fixes - mes
s
ages and code
c
o
mments
.
.
.
commit
|
commitdiff
|
tree
2016-03-17
Carsten Kutzner
F
i
x
m
e
mb
e
d in
i
tializat
i
on
commit
|
commitdiff
|
tree
2016-03-10
M
ar
k
Abraham
Requi
r
e 20
1
5 ver
s
ion for MSVC
commit
|
commitdiff
|
tree
2016-02-27
Berk Hess
Remove epsfac from GPU
k
ernel inner-loops
commit
|
commitdiff
|
tree
2016-02-23
Mark
A
br
a
ha
m
Replace c
p
pcheck suppres
s
ion i
n
checkpoin
t
code
commit
|
commitdiff
|
tree
2016-02-16
Mark Abrah
a
m
Merge branch release
-
5
-0 into release-
5
-1
commit
|
commitdiff
|
tree
2016-02-14
M
a
rk Abraham
R
e
-
g
enerated eps for figure 4
.
8
commit
|
commitdiff
|
tree
2016-02-10
Mark Abraha
m
Re
-
remove *_s
t
ochd_s
t
ate fun
c
t
ion declaration
s
commit
|
commitdiff
|
tree
2016-02-10
Erik Lindahl
S
c
alar func
t
i
o
ns mimic
k
ing the SIMD
i
nterface
commit
|
commitdiff
|
tree
2016-02-08
Mark Abraha
m
Merge branch release-5-0 into rel
e
ase-5-1
commit
|
commitdiff
|
tree
2016-02-06
Mar
k
Abraham
M
e
rge bra
n
ch rel
e
ase-5-1
commit
|
commitdiff
|
tree
2016-02-03
Mark Abraham
Bumped patch n
u
mber t
o
prepare
for future
5
.
1
.
3 release
commit
|
commitdiff
|
tree
2016-02-03
Mark Abraham
Version 5
.
1
.
2
commit
|
commitdiff
|
tree
2016-02-03
Mark Abraham
Merge rel
e
ase
-
5-0 into rele
a
se-5-1
commit
|
commitdiff
|
tree
2016-01-28
Mar
k
Abraham
Merge br
a
nc
h
r
e
lease-5-1
commit
|
commitdiff
|
tree
2016-01-28
M
a
r
k
Abraha
m
Avoid FP
exce
p
tio
n
commit
|
commitdiff
|
tree
2016-01-27
Ma
r
k
A
braham
M
e
r
ge branch re
l
ease-
5
-1
commit
|
commitdiff
|
tree
2016-01-27
M
a
r
k Abr
a
ham
Remove
bNo
t
L
a
stFrame
commit
|
commitdiff
|
tree
2016-01-26
Mark Abraham
Fix d
e
fault
f
or GMX_USE_NVM
L
commit
|
commitdiff
|
tree
2016-01-25
Mark Abraham
Me
r
ge b
r
a
nch release-5-1
commit
|
commitdiff
|
tree
2016-01-12
Mark Abrah
a
m
M
e
r
ge branch release-5-0
i
nto release-5-1
commit
|
commitdiff
|
tree
2016-01-08
Mark
A
bra
h
am
Merge b
r
an
c
h r
e
lease-5-
1
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraham
Fix some
mdrun header
dependen
c
ies
commit
|
commitdiff
|
tree
2016-01-07
Mark
Abrah
a
m
Avoid more C+
+
bindings f
o
r
MPI
commit
|
commitdiff
|
tree
2016-01-07
Mark
Abrah
a
m
Stop usin
g
UND
E
FINED a
s
n
am
e
of
a
s
ymbol
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraham
Remove fields use
d
o
n
ly fo
r
SD2
commit
|
commitdiff
|
tree
2016-01-07
Mark Abraham
Backport md-vv fixe
s
commit
|
commitdiff
|
tree
2016-01-06
Mark A
b
raham
Fix s
p
urious gcc warning
commit
|
commitdiff
|
tree
2015-12-29
Berk Hess
Co
r
rect vector check o
f
gmx check
commit
|
commitdiff
|
tree
2015-12-29
Te
e
mu Murtola
Pack
a
g
ing bui
l
d scri
p
t for
we
b
si
t
e
commit
|
commitdiff
|
tree
2015-12-28
Ma
r
k Abraham
Merge branch
r
elease-5-1
commit
|
commitdiff
|
tree
2015-12-27
M
ark Abra
h
a
m
F
i
x so
m
e
O
pen
C
L issues
commit
|
commitdiff
|
tree
2015-12-27
Berk Hess
Reorganized do
m
d
ec initialization
commit
|
commitdiff
|
tree
2015-12-24
Mark Abra
h
am
Sh
e
ll c
o
d
e cleanup
commit
|
commitdiff
|
tree
2015-12-24
Erik
L
inda
h
l
IBM
P
o
w
er6 VMX extended SIMD
commit
|
commitdiff
|
tree
2015-12-17
M
a
rk Abraham
Simplifie
d
energy-summation co
d
e
commit
|
commitdiff
|
tree
2015-12-16
B
e
rk
H
e
ss
Add one ele
m
ent to st
a
te rvec ar
r
ay
s
commit
|
commitdiff
|
tree
2015-12-15
Erik Lindahl
C++ math
f
un
c
t
i
o
n clea
n
up
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtola
Move main
.
*, splitter
.
*, gm
x
_omp_nt
h
reads
.
* to
m
dlib
commit
|
commitdiff
|
tree
2015-12-15
T
eemu Murtola
Move
readi
n
p
.
* and warninp
.
* to fileio/
commit
|
commitdiff
|
tree
2015-12-15
T
e
emu Murtola
Move har
d
ware det
e
ction
t
o hard
w
are/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Mu
r
tola
Move some
m
drun c
o
de out of g
m
xlib/
commit
|
commitdiff
|
tree
2015-12-12
Te
e
m
u
Murtola
Move disre
.
* and orires
.
* to listed-f
o
rces/
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
Move put_
a
toms_in_b
o
x
_
o
mp() to sim_uti
l
.
*
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
Remove topol
o
g
y -> fileio dependency
commit
|
commitdiff
|
tree
2015-12-10
Mark Abraham
Merg
e
branch '
o
rigin/r
e
l
e
ase
-
5-1'
commit
|
commitdiff
|
tree
2015-12-08
Mark Ab
r
aham
Me
r
g
e
branch 'release-5-0'
i
nto release-5-1
commit
|
commitdiff
|
tree
2015-12-08
M
a
rk Abraham
Fi
x
Trotter integration
commit
|
commitdiff
|
tree
2015-12-03
Mark Abraham
Remove mdr
u
n -
c
ompact
commit
|
commitdiff
|
tree
2015-12-03
T
eemu Murtola
Move str
d
b
.
* t
o
utility/
commit
|
commitdiff
|
tree
2015-12-02
B
e
rk Hess
M
a
de t_inputrec const in PME load bal
a
nc
i
ng
commit
|
commitdiff
|
tree
2015-12-02
Ma
r
k Abraha
m
Remove twin-range schem
e
commit
|
commitdiff
|
tree
2015-11-30
Mark Abraham
R
e
factor hardware inform
a
tion managemen
t
commit
|
commitdiff
|
tree
2015-11-25
Elto
n
Carvalho
Ro
t
a
t
e
Figure 8
.
2 in man
u
al
.
commit
|
commitdiff
|
tree
2015-11-24
Mark Abr
a
ham
Fix
e
r
r
o
r
in multi
-
s
im
c
o
mmunication
commit
|
commitdiff
|
tree
2015-11-23
M
ark Abra
h
am
U
p
da
t
e and expan
d
p
re-submit
commit matrix
commit
|
commitdiff
|
tree
2015-11-16
Mar
k
Abra
h
am
Remove t_adress
commit
|
commitdiff
|
tree
2015-11-16
Mark
A
br
a
ham
Removed sta
t
e_gl
o
b
al from mdrun energy-summ
a
tion
commit
|
commitdiff
|
tree
2015-11-16
Ma
r
k Abra
h
a
m
Merge branch release-5-1
commit
|
commitdiff
|
tree
2015-11-15
Ma
r
k Abraham
Remove AdResS
commit
|
commitdiff
|
tree
2015-11-11
Mark A
b
rah
a
m
Merge
r
ele
a
se-5-0 int
o
release-5-1
commit
|
commitdiff
|
tree
2015-11-10
Mark Abraham
Bump patch version
t
o
prepare for
5
.
1
.
2
commit
|
commitdiff
|
tree
2015-11-04
Mar
k
Abraha
m
Me
r
g
e
br
a
nch release-5-1
commit
|
commitdiff
|
tree
2015-11-04
Mark Abraham
Even less movi
n
g from
unique_ptr
commit
|
commitdiff
|
tree
2015-11-04
Mark Abraham
V
e
r
s
i
on 5
.
1
.
1
commit
|
commitdiff
|
tree
2015-10-28
Mar
k
Abraham
Suppress warni
n
gs when
w
e have Ope
n
CL 2
.
0
s
upport
commit
|
commitdiff
|
tree
2015-10-15
Sz
i
lárd
P
áll
Add
C
UD
A
nvcc >=7
.
0 support
commit
|
commitdiff
|
tree
2015-10-14
Mark A
b
ra
h
am
Merge
r
el
e
ase-5
-
0
into release-5-1
commit
|
commitdiff
|
tree
2015-10-14
M
a
rk Abraham
Ver
s
i
o
n
bu
m
ps after release
commit
|
commitdiff
|
tree
2015-10-14
Mark Abraham
S
i
mplify genconf
commit
|
commitdiff
|
tree
2015-10-14
Mark A
b
raham
V
e
rsion 5
.
0
.
7
commit
|
commitdiff
|
tree
2015-10-13
Mark Abraham
M
erge branch release-4-
6
into release
-
5-0
commit
|
commitdiff
|
tree
2015-10-13
Erik L
i
n
d
a
hl
Replace GROMACS-spec
i
fic math fun
c
t
ions with C+
+
11
.
.
.
commit
|
commitdiff
|
tree
2015-10-07
Mark Abraham
M
erge bran
c
h r
e
le
a
se-5-1 into master
commit
|
commitdiff
|
tree
2015-10-07
Mark Abra
h
am
Fixed FFTW dete
c
tion statu
s
message location
commit
|
commitdiff
|
tree
2015-10-05
M
ark Abraham
Merge release
-
5-0 int
o
release-5-1
commit
|
commitdiff
|
tree
2015-10-02
Ma
r
k
Abraham
Temporarily tes
t
on a machine with
only two GPUs
commit
|
commitdiff
|
tree
2015-09-28
Mark Abrah
a
m
Eliminate use of typedefs
.
h in kernel C code
commit
|
commitdiff
|
tree
2015-09-26
M
ark Abraham
Fi
x
reacti
o
n-field w
a
rni
n
g message
commit
|
commitdiff
|
tree
2015-09-22
Teemu Murt
o
la
Move oenv
.
* t
o
fileio/
commit
|
commitdiff
|
tree
2015-09-16
Ma
r
k Abraha
m
Remo
v
e
G
MX
_
NOC
H
A
RGEGROUPS
commit
|
commitdiff
|
tree
2015-09-16
Szil
a
rd Pall
Fix OpenCL build
commit
|
commitdiff
|
tree
2015-09-15
Mark Abraham
Merg
e
b
r
anch re
l
ease-5-1
commit
|
commitdiff
|
tree
2015-09-10
Davi
d
v
an
d
er
S
poel
Moved co
n
tent from mdrun
.
h
to sep
a
r
ate hea
d
ers
.
commit
|
commitdiff
|
tree
2015-09-08
Te
e
mu Mu
r
tola
Redu
c
e
coupling between
r
efdata and li
b
xml2
commit
|
commitdiff
|
tree
2015-09-03
Mark Ab
r
a
h
a
m
N
e
v
e
r
operate
o
n force array in
.
tpr
commit
|
commitdiff
|
tree
2015-09-01
Teemu Murt
o
la
Build
s
cript
s
for new r
e
l
eng
commit
|
commitdiff
|
tree
2015-08-29
T
eemu Murtola
R
e
mov
e
separate tit
l
e parameter for read_
t
ps_conf()
commit
|
commitdiff
|
tree
2015-08-19
Mar
k
Abraham
Harden FindSphinx
.
cmake
commit
|
commitdiff
|
tree
2015-08-17
Mark Abr
a
h
a
m
Remove infrastruc
t
ure for gmx prot
o
nat
e
commit
|
commitdiff
|
tree
2015-08-14
M
a
rk Abraham
Merge br
a
n
c
h
r
e
l
e
ase-
5
-
1
into master
commit
|
commitdiff
|
tree
2015-08-14
Mark Abraham
Bump patch
vers
i
on to prepare fo
r
5
.
1
.
1
commit
|
commitdiff
|
tree
2015-08-14
Ma
r
k Abraham
Version 5
.
1
commit
|
commitdiff
|
tree
2015-08-14
Berk Hess
Make
m
drun -nt work again
commit
|
commitdiff
|
tree
2015-08-13
M
ark Abraham
Make it
e
asier to find selection help
commit
|
commitdiff
|
tree
2015-08-12
Mark Abraham
Add documentation f
o
r energygrps
w
ith
GPUs
commit
|
commitdiff
|
tree
2015-08-11
Mark Abraham
Abort
i
f
P
M
E tuning
i
s
a
ctiv
e
a
n
d counter
s
reset
commit
|
commitdiff
|
tree
next