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
Fix ref error in constraint pull code
2013-07-24
Berk
H
ess
i
m
plemented p
l
ain
-
C SIMD
m
ac
r
os for r
e
ference
commit
|
commitdiff
|
tree
2013-07-24
Mark Abraham
Remove
d
b
u
g
g
y
-seppot output
commit
|
commitdiff
|
tree
2013-07-18
Mark Abrah
a
m
Fixed pd
b
2gmx -vsite
h
ydrogen -o conf
.
pdb
commit
|
commitdiff
|
tree
2013-07-14
Ma
r
k Abraham
Fixed possible dereference of null
poin
t
er
commit
|
commitdiff
|
tree
2013-07-11
M
ark
A
b
raham
Fixed typos in #in
c
lud
e
guard #defines
commit
|
commitdiff
|
tree
2013-07-07
Mark Abraham
Fix
e
d mino
r
admin
i
ssues
commit
|
commitdiff
|
tree
2013-07-05
Mark Abraham
Bu
m
p
vers
i
on after
4
.
6
.
3 release
commit
|
commitdiff
|
tree
2013-07-01
Mar
k
A
b
r
aham
Cor
r
ected
d
efinitio
n
o
f EEL_USER
commit
|
commitdiff
|
tree
2013-07-01
Sander P
r
o
n
k
Co
m
prehensive hwin
f
o structur
e
co
n
curre
n
cy fix
.
commit
|
commitdiff
|
tree
2013-06-28
Ju
s
t
in Lemkul
Minor tweaks to qm_
o
r
c
a
.
c
commit
|
commitdiff
|
tree
2013-06-28
Justi
n
Lemkul
Fi
x
es to confi
g
.
h
.
cmakein to set GMX_Q
M
MM_ORCA
.
commit
|
commitdiff
|
tree
2013-06-25
Mar
k
Abraham
Fixed
#incl
u
de of he
a
der
for a
t
o
m
ics on K-compu
t
er
commit
|
commitdiff
|
tree
2013-06-25
J
eff
Hammond
Fix decl
a
ration that XLC rejected
commit
|
commitdiff
|
tree
2013-06-25
Szilard Pal
l
added C
U
DA compi
l
er flags to version header
commit
|
commitdiff
|
tree
2013-06-20
Berk Hes
s
fixed
SD and
B
D integrator OpenM
P
performance
commit
|
commitdiff
|
tree
2013-06-20
M
i
chael Shirts
Fixing a problem whe
n
dhdl
a
n
d replex are
n
ot m
u
ltiples
commit
|
commitdiff
|
tree
2013-06-20
B
e
r
k
Hess
flops table now reports CU
D
A analytic
a
l Ewald
commit
|
commitdiff
|
tree
2013-06-14
Ber
k
H
ess
f
ixed minor g_bar ou
t
put issu
e
s
commit
|
commitdiff
|
tree
2013-06-13
Mark A
b
r
aham
Remov
e
un
u
sed variable
s
commit
|
commitdiff
|
tree
2013-06-07
Peter Ka
s
son
F
i
xes
s
y
n
t
ax for FAHCORE in CMakeList
s
.
txt
.
commit
|
commitdiff
|
tree
2013-06-07
Pedro Lac
e
rda
Add a
G
MX_NO_CRE
D
ITS varia
b
le to not s
h
o
w cr
e
dits
commit
|
commitdiff
|
tree
2013-06-06
Pedro Lacerda
Various
f
ixes fo
r
gen
i
on
commit
|
commitdiff
|
tree
2013-06-05
Berk Hess
fi
x
ed DD internal state
corruption wi
t
h
energy
m
inimi
z
a
t
ion
commit
|
commitdiff
|
tree
2013-06-04
Sander Pron
k
Fixed inconsistent localit
y
_order ar
r
a
y for thread
.
.
.
commit
|
commitdiff
|
tree
2013-06-04
Sand
e
r Pronk
F
i
xed deadlock on Mac O
S
X
during thread affinity
check
.
commit
|
commitdiff
|
tree
2013-06-04
Teem
u
Murtola
S
p
li
t
cm
a
ke thread detection into core thread and thread_mpi
.
commit
|
commitdiff
|
tree
2013-05-30
S
z
i
lá
r
d Páll
fix
unnecessary sw
i
tch to polling GPU
wai
t
commit
|
commitdiff
|
tree
2013-05-30
S
zilard Pall
f
ix threa
d
-safety issue in affinity
la
y
out detection
commit
|
commitdiff
|
tree
2013-05-30
S
z
ilard
P
a
l
l
a
d
d wo
r
karound for
clang
o
n AMD with FMA
commit
|
commitdiff
|
tree
2013-05-30
J
ustin Lemkul
Added GRO
M
OS96 54A
7
for
c
e fie
l
d files
.
commit
|
commitdiff
|
tree
2013-05-30
S
zilard P
a
ll
fi
x
t
h
r
ead
offset
+
stride chec
k
commit
|
commitdiff
|
tree
2013-05-30
Michael Shirts
F
i
xin
g
th
e
con
s
train
t
dhdl term in shake
commit
|
commitdiff
|
tree
2013-05-30
David
van der S
p
oel
Fix
e
s #1194 err
o
r read
i
n
g 4
.
5
.
5
t
pr f
i
le
s
w
i
th dihres
commit
|
commitdiff
|
tree
2013-05-30
Mark Abraham
W
o
rk around for corr
e
ct treatment of all-
v
s-all
commit
|
commitdiff
|
tree
2013-05-28
C
arst
e
n
Ku
t
zner
Fixed ca
l
culati
o
n
o
f slab buffer size for f
l
ex
i
ble
.
.
.
commit
|
commitdiff
|
tree
2013-05-28
Teemu Murt
o
la
Fix an error in se
l
ection online h
e
lp
.
commit
|
commitdiff
|
tree
2013-05-28
Cars
t
en
Kutzn
e
r
Fi
x
for a rare
condition
in
f
lexib
l
e rotation
p
otenti
a
l
s
.
commit
|
commitdiff
|
tree
2013-05-25
Mark Abraham
Make FFT detection quieter w
h
e
n
nothing is
changing
commit
|
commitdiff
|
tree
2013-05-24
Sander Pr
o
nk
Fixed
a
p
o
tential r
a
ce condition in
tMPI_Th
r
ead_create()
commit
|
commitdiff
|
tree
2013-05-22
M
ark Abraham
Clarif
y
g_gyra
t
e -h
commit
|
commitdiff
|
tree
2013-05-22
Mark A
b
rah
a
m
F
i
x g_chi -omega
commit
|
commitdiff
|
tree
2013-05-22
Pedro Lacerda
F
ix genion -nq and -pq w
h
en using -neutral
commit
|
commitdiff
|
tree
2013-05-21
Mark Abraha
m
Updated gr
o
m
p
p cut-off
and PME-Swi
t
ch checks
commit
|
commitdiff
|
tree
2013-05-21
P S Lacerda
Fix -neutral option in genion
commit
|
commitdiff
|
tree
2013-05-21
Mic
h
ae
l
Shi
r
t
s
Fixed
p
roblem with bond cons
t
raint d
h
dl being left out
commit
|
commitdiff
|
tree
2013-05-21
E
r
i
k Lin
d
ahl
F
ujits
u
Sparc
6
4 a
c
c
elerati
o
n and
gen
e
ral
fixe
s
fo
r
.
.
.
commit
|
commitdiff
|
tree
2013-05-21
S
a
nder Pronk
New ver
s
ion o
f
thr
e
ad
_
m
p
i with many minor enhancements
commit
|
commitdiff
|
tree
2013-05-21
Mark Abraham
Hac
k
c
ompiler flags to silen
c
e warnings on gcc 4
.
8
commit
|
commitdiff
|
tree
2013-05-17
Mark Abraham
Introduce fatal er
r
or for GB wit
h
F
E
commit
|
commitdiff
|
tree
2013-05-16
Just
i
n Lemkul
F
ixed
g
_
sgangle legends
.
commit
|
commitdiff
|
tree
2013-05-16
Carsten Kutzner
Choose the PBC image
o
f each
r
otation gr
o
up atom depending
commit
|
commitdiff
|
tree
2013-05-15
Chri
s
toph Jung
h
ans
Merge "fix
e
d i
n
correct scaling of co
s
-accel
e
rati
o
n
.
.
.
commit
|
commitdiff
|
tree
2013-05-10
Sander Pr
o
nk
Merge "Fixing handling of
perturbation mas
s
changes
.
.
.
commit
|
commitdiff
|
tree
2013-05-10
Mark Ab
r
aham
Merge "
F
i
xes "Fun
c
ti
o
n type U-B
n
ot
implem
e
nted in
.
.
.
commit
|
commitdiff
|
tree
2013-05-10
Mark A
b
r
aham
M
e
rge "improve b
u
ild with Op
e
nMM, still not
100
%
fix
e
d
.
.
.
commit
|
commitdiff
|
tree
2013-05-10
Mark
A
b
raham
Merge
"fixing rerun wi
t
h free
energy
+
.
xtc or
.
gro
.
.
.
commit
|
commitdiff
|
tree
2013-05-10
Christoph Junghans
improve bu
i
ld with OpenMM
,
still not 100% fixed
commit
|
commitdiff
|
tree
2013-04-29
C
a
rsten Ku
t
zner
Evalua
t
e enforced rotatio
n
potenial with Verlet, fixes
.
.
.
commit
|
commitdiff
|
tree
2013-04-29
Mark
A
b
raha
m
Merge "Upda
t
e linking to MKL and
docum
e
nt same"
into
.
.
.
commit
|
commitdiff
|
tree
2013-04-29
Mark Abraham
Merg
e
"gen
e
r
a
l
SIMD ac
c
e
l
erat
i
on for angles+dihed
r
al
s
.
.
.
commit
|
commitdiff
|
tree
2013-04-29
Mark Abraham
Merg
e
"PME
l
oad
balancing now checks for
P
ME
g
r
id res
t
ri
c
t
io
.
.
.
commit
|
commitdiff
|
tree
2013-04-29
B
e
rk Hess
general
SIMD
acceleration
for angles+dihedrals
commit
|
commitdiff
|
tree
2013-04-29
Ma
r
k Abraham
Merg
e
"Fi
x
in
g
a problem with
dh/dl 1-4 i
n
ter
a
ctions
.
.
.
commit
|
commitdiff
|
tree
2013-04-26
Mark Ab
r
aham
M
erge "CUD
A
PM
E
kernel
s
with a
n
alytical Ewal
d
correcti
o
n
.
.
.
commit
|
commitdiff
|
tree
2013-04-26
Mark A
b
rah
a
m
Merge "improved load balancing with Verle
t
cut-off
.
.
.
commit
|
commitdiff
|
tree
2013-04-26
C
hri
s
toph
Junghans
Merge "v-rescale works wi
t
h tau-t >= 0" into release
-
4-6
commit
|
commitdiff
|
tree
2013-04-25
Mar
k
Abraham
Mer
g
e "Mer
g
e
bra
n
ch 'relea
s
e-4-5-
p
atc
h
es
'
" into release-4-6
commit
|
commitdiff
|
tree
2013-04-22
Ma
r
k Abraham
Merge
"U
s
e git sn
a
p
s
hots of the test
s
if are on git
.
.
.
commit
|
commitdiff
|
tree
2013-04-16
Christ
o
ph Jungh
a
ns
Use git
s
n
a
ps
h
ots o
f
the test
s
if
a
r
e
on git
commit
|
commitdiff
|
tree
2013-04-16
David van der Spoel
Merge "corrected g
r
ompp
r
vdw charge-group rad
i
i
c
heck
.
.
.
commit
|
commitdiff
|
tree
2013-04-13
David
van de
r
Spoe
l
Mer
g
e "adde
d
m
drun che
c
k for V
e
rlet+pe
r
tu
r
b
ed atoms
.
.
.
commit
|
commitdiff
|
tree
2013-04-12
Mark
Abraham
Merge "removed x
8
6
s
pecifi
c
s fro
m
n
bnxn SIMD kerne
l
s
.
.
.
commit
|
commitdiff
|
tree
2013-04-12
M
a
r
k Abra
h
am
M
e
r
g
e
"corrected
log file wall t
i
me breakdown" into
.
.
.
commit
|
commitdiff
|
tree
2013-04-12
Mark
Abraham
Merge "made PME
w
ork
w
it
h
a
mix o
f
1 an
d
more
t
hreads
.
.
.
commit
|
commitdiff
|
tree
2013-04-10
Teemu
Murtola
Merge "Merge rele
a
se-4-5-patche
s
into
r
elease
-
4
-
6
"
.
.
.
commit
|
commitdiff
|
tree
2013-03-29
Christoph Junghans
M
e
r
ge
"
A
dded i
n
sta
l
l gui
d
e section for
B
LAS/LA
P
ACK
.
.
.
commit
|
commitdiff
|
tree
2013-03-19
Christoph Ju
n
gh
a
ns
Merge "Essenti
a
l
dyn
a
mics: fixed legen
d
i
n
ED
.
xvg
.
.
.
commit
|
commitdiff
|
tree
2013-03-12
M
a
rk
Abra
h
am
Merg
e
"fix broken things in mkhtm
l
" into release-4-6
commit
|
commitdiff
|
tree
2013-03-11
Mark Abraham
Merge
"
Fixes linkage w
i
th FFTW
+
MKL for BLAS/LAPACK
.
.
.
commit
|
commitdiff
|
tree
2013-03-06
Roland Schulz
Merge "fixed PME ti
m
e print with -ntomp_p
m
e != -ntom
p
.
.
.
commit
|
commitdiff
|
tree
2013-03-05
Mark Ab
r
aham
N
ew
patch release 4
.
6
.
1
commit
|
commitdiff
|
tree
2013-03-05
M
a
r
k Abrah
a
m
Fix
automated regressio
n
testing GMXLIB value
commit
|
commitdiff
|
tree
2013-03-05
Berk He
s
s
f
ixe
d
bug wit
h
DD
c
ut-off check
a
nd PME DL
B
commit
|
commitdiff
|
tree
2013-03-05
Mark
A
braham
Fix regre
s
sion
t
ests automa
t
ed dow
n
load
commit
|
commitdiff
|
tree
2013-03-05
Berk Hess
f
i
xed rece
n
t
bu
g
with sorting a
t
oms for GPUs
commit
|
commitdiff
|
tree
2013-03-05
M
a
rk Abraham
Update shell complet
i
ons
commit
|
commitdiff
|
tree
2013-03-05
Mark Abraham
Up
d
at
e
outdated admin thing
s
commit
|
commitdiff
|
tree
2013-03-05
Justin Lemk
u
l
Fi
x
e
s for install gui
d
e page
.
commit
|
commitdiff
|
tree
2013-03-05
Ma
r
k Abraham
Up
d
ated
install guide
commit
|
commitdiff
|
tree
2013-03-02
Christoph J
u
ng
h
ans
Merge "Uncrust
i
fied
co
d
e changes since
4
.
6" int
o
re
l
ease-4-6
commit
|
commitdiff
|
tree
2013-02-20
Christoph Junghans
Bump shared object version to 8
commit
|
commitdiff
|
tree
2013-02-20
B
erk Hess
fixed issues
with FEP s
o
ft-core and cut-o
f
f
's
commit
|
commitdiff
|
tree
2013-02-18
Berk Hess
fi
x
ed GPU p
a
rti
c
le gridding p
e
rformance issue
commit
|
commitdiff
|
tree
2013-02-18
Ca
r
s
t
en K
u
tzne
r
Mad
e
g_tune_pme work
wi
t
h 4
.
6 if user set
s
"-p" command
.
.
.
commit
|
commitdiff
|
tree
2013-02-18
Mark Abraham
Fix C
M
ake namespace pollution
commit
|
commitdiff
|
tree
2013-02-15
Mar
k
Ab
r
a
ham
M
e
rge "Mino
r
fixes to
Verlet kernels" into release-4-6
commit
|
commitdiff
|
tree
2013-02-15
Mark
A
braham
Mer
g
e "
i
mpro
v
ed PME
l
oad balancing r
e
porting" into
.
.
.
commit
|
commitdiff
|
tree
2013-02-15
Mar
k
Abraham
Merge
"
Re-ge
n
erated group kernels"
into
release-4-6
commit
|
commitdiff
|
tree
2013-02-15
M
ark
Ab
r
aha
m
Merg
e
"Unwinds f
l
ag
depen
d
encie
s
i
n g_orde
r
.
"
into
.
.
.
commit
|
commitdiff
|
tree
2013-02-15
D
a
vid van
d
e
r Spoel
M
erge "Fixed a
n
initialization issue in gmx_dipoles
.
.
.
commit
|
commitdiff
|
tree
next