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 Wundef warnings
2015-06-25
Rolan
d
Schulz
Fix
Wunde
f
warning
s
commit
|
commitdiff
|
tree
2015-06-25
Teemu M
u
r
t
ol
a
Move documentation on tool change
s
from wiki
commit
|
commitdiff
|
tree
2015-06-25
Mark Abraham
Me
r
g
e
"Merg
e
release-5-0 into master"
commit
|
commitdiff
|
tree
2015-06-25
B
e
r
k
Hess
Reenabled
SIMD kern
e
ls without cut-of
f
s
commit
|
commitdiff
|
tree
2015-06-24
Er
i
k Linda
h
l
Avoid accessing
h
a
c
kblocks for x2top
commit
|
commitdiff
|
tree
2015-06-24
M
agnus L
u
ndbor
g
Update heade
r
when appending to TNG
f
ile
.
commit
|
commitdiff
|
tree
2015-06-24
Berk Hess
GPU Ewa
l
d table kernel now uses CPU spaci
n
g
commit
|
commitdiff
|
tree
2015-06-24
B
e
rk Hes
s
Avoid
G
PU se
l
ectio
n
w
i
th GPU emu
l
ation
commit
|
commitdiff
|
tree
2015-06-24
Berk Hess
M
inor reformatting of SI
M
D mismat
c
h messa
g
e
commit
|
commitdiff
|
tree
2015-06-24
Ber
k
Hess
A
d
d suga
r
to prin
t
empty line in
p
ri
n
tBina
r
yIn
f
ormatio
n
commit
|
commitdiff
|
tree
2015-06-23
Er
i
k Lindahl
Updat
e
d physi
c
al
consta
n
ts f
r
om NIST 2010 COD
A
TA
commit
|
commitdiff
|
tree
2015-06-23
Erik Lindahl
R
e
moved buggy -smoo
t
h hack in hb
o
nd
m
odule
commit
|
commitdiff
|
tree
2015-06-22
Be
r
k Hess
Update launch configu
r
ation for physic
a
l nodes
commit
|
commitdiff
|
tree
2015-06-22
Rola
n
d Sch
u
l
z
Fix G
M
X_ALIG
N
M
ENT for M
S
VC 2012 and
2
013
commit
|
commitdiff
|
tree
2015-06-22
Berk Hess
Avoid f
p
e
xceptions in
p
air search d
e
bug
commit
|
commitdiff
|
tree
2015-06-22
Erik Lindahl
Fix compiler
warnings in
cma
k
e
t
e
s
ts
commit
|
commitdiff
|
tree
2015-06-22
E
r
ik Lind
a
hl
Use MPI_THREAD_FUNN
E
LED when available
commit
|
commitdiff
|
tree
2015-06-22
Roland Schulz
Fix cmake 3
.
1
warnings
with MSVC
commit
|
commitdiff
|
tree
2015-06-22
Erik Lindahl
Fix se
g
fault in random access XTC s
e
ar
c
hing
commit
|
commitdiff
|
tree
2015-06-22
Erik Li
n
d
ahl
Fix argument order error f
o
r g_rms
d
ist
commit
|
commitdiff
|
tree
2015-06-22
Erik Lindahl
Fix gro
e
rrors with PDB ins
e
rtion codes
commit
|
commitdiff
|
tree
2015-06-22
B
erk Hess
R
eplaced
h
ard
w
are threads by
logic
a
l cores in output
commit
|
commitdiff
|
tree
2015-06-21
Szilard Pall
fix CPU core oversubscriptio
n
detecti
o
n
commit
|
commitdiff
|
tree
2015-06-20
E
r
ik L
i
ndahl
Updated docs
for g_gyrate
commit
|
commitdiff
|
tree
2015-06-20
Erik Lindahl
Fix potent
i
al bu
f
fer
o
verflow
i
n pd
b
2gmx
commit
|
commitdiff
|
tree
2015-06-20
Erik Linda
h
l
Di
s
allow
inf
i
n
i
te
e
psilon with PME or GB
.
commit
|
commitdiff
|
tree
2015-06-20
E
r
ik Lindahl
Remove
G
MX_MAX
_
MPI_THREADS
commit
|
commitdiff
|
tree
2015-06-20
Erik Lin
d
ahl
Fix
r
eprodu
c
ibilit
y
b
u
g i
n
fft
5
d
commit
|
commitdiff
|
tree
2015-06-20
Erik Lindahl
H
a
ndl
e
multi
d
i
r
/
multisim w
i
th single argument cor
r
e
c
tly
commit
|
commitdiff
|
tree
2015-06-18
Be
r
k He
s
s
Reduced the co
s
t o
f
the pull communic
a
tion
commit
|
commitdiff
|
tree
2015-06-18
Mark Abraham
Fix
t
y
po in
G
MX_B
U
ILD_OWN_FFTW m
e
ssag
e
commit
|
commitdiff
|
tree
2015-06-17
T
eemu Mu
r
tola
M
inor clean up
f
o
r
refd
a
t
a
.
*
commit
|
commitdiff
|
tree
2015-06-17
T
e
emu
M
urtola
I
m
prove logic for au
t
omatic selection
nam
e
s
commit
|
commitdiff
|
tree
2015-06-17
Ber
k
Hes
s
Refactored pull data struc
t
ures
commit
|
commitdiff
|
tree
2015-06-16
Mark Abra
h
am
Stop pe
o
ple installing
into the build tre
e
commit
|
commitdiff
|
tree
2015-06-16
Er
i
k Lindahl
Fix CUDA versi
o
n info in NVML application clock warning
commit
|
commitdiff
|
tree
2015-06-16
E
rik Linda
h
l
Add membr
a
ne embed
d
i
n
g docs
commit
|
commitdiff
|
tree
2015-06-16
B
e
rk Hess
A
dded
missing
DD cycle
cou
n
ting
commit
|
commitdiff
|
tree
2015-06-16
Erik Lindah
l
Updated FFTW re
c
ommendations in i
n
stall-gui
d
e
.
commit
|
commitdiff
|
tree
2015-06-16
M
a
rk Abr
a
ha
m
Move code for m
a
naging
mdrun -cpi and -a
p
pend
commit
|
commitdiff
|
tree
2015-06-16
B
e
rk
Hess
Automated the -
g
pu_id op
t
i
on
commit
|
commitdiff
|
tree
2015-06-16
Erik Lind
a
h
l
Fix segfault with timer re
s
et and -nb
c
pu
commit
|
commitdiff
|
tree
2015-06-16
Erik
L
in
d
a
h
l
Avoid warnin
g
ab
o
ut affinity o
n
Blue Gene, redu
c
e
warnings
commit
|
commitdiff
|
tree
2015-06-16
Mark Abraham
Fix
pair
s
_nb
not rec
o
gnized
as pa
r
t of
m
oleculetype
commit
|
commitdiff
|
tree
2015-06-16
M
ark Abraham
A
d
d unit tests for ArrayRef
commit
|
commitdiff
|
tree
2015-06-16
Roland Schulz
Fi
x
warning
in un
c
rusti
f
y
commit
|
commitdiff
|
tree
2015-06-15
Eri
k
Lindahl
Fix OS X
F
F
T
W
build failures introduced 86
a
772
commit
|
commitdiff
|
tree
2015-06-15
Erik Lin
d
a
h
l
Fixed SIMD
d
ete
c
t
ion and f
l
ags common f
o
r IBM archs
commit
|
commitdiff
|
tree
2015-06-13
Ber
k
Hess
Hardware repor
t
i
n
g now covers all nodes
commit
|
commitdiff
|
tree
2015-06-12
T
e
e
mu
M
urtol
a
Update help out
p
u
t
commit
|
commitdiff
|
tree
2015-06-12
T
eemu
Murtola
Initial docs for Je
n
ki
n
s in
t
e
g
r
ation
commit
|
commitdiff
|
tree
2015-06-12
Tee
m
u Murt
o
l
a
Initial build sy
s
tem d
o
c
umen
t
ation
i
n
dev guide
commit
|
commitdiff
|
tree
2015-06-12
Teemu Murtola
Impr
o
v
e
J
e
n
ki
n
s doc
s
bu
i
ld
commit
|
commitdiff
|
tree
2015-06-11
Mar
k
Abraham
M
erge "Merge branc
h
release-4-
6
in
t
o release-5-0" in
t
o
.
.
.
commit
|
commitdiff
|
tree
2015-06-11
M
a
rk Abraham
H
a
ndle timin
g
better in Jenki
n
s
commit
|
commitdiff
|
tree
2015-06-11
Teemu
M
u
r
t
ola
Script for Je
n
kins doc
u
ment
a
tion build
commit
|
commitdiff
|
tree
2015-06-11
Mark
Ab
r
aha
m
Clean up v
s
ite
interaction c
l
e
a
n-up code
commit
|
commitdiff
|
tree
2015-06-09
Mark Ab
r
aham
Document
li
m
itations of trjconv -dump
commit
|
commitdiff
|
tree
2015-06-09
Teemu Mur
t
ola
M
i
sc
.
improvements to docs
b
uil
d
sy
s
tem
commit
|
commitdiff
|
tree
2015-06-09
Tee
m
u
Murtola
Improve user guide tex
t
f
or
c
o
m
m
and line in
t
erface
commit
|
commitdiff
|
tree
2015-06-07
E
rik Lin
d
ahl
Fix ou
t
-of-range
integer liter
a
ls for threefry
commit
|
commitdiff
|
tree
2015-06-06
Szilard Pall
Optimi
z
e a
t
om
i
c accumulation
i
n CUDA NB kernel
commit
|
commitdiff
|
tree
2015-06-06
Roland Schul
z
Use stat to check that
p
aths
a
re equivalent
commit
|
commitdiff
|
tree
2015-06-05
R
o
land Sch
u
lz
Re
e
n
abl
e
l
i
n
cs/bonde
d
SIMD fo
r
ICC on Windows
commit
|
commitdiff
|
tree
2015-06-05
M
ark
Abraham
Remov
e
gmx_simd_
c
heck
_
and_reset_overflow
commit
|
commitdiff
|
tree
2015-06-05
Berk Hess
Don't us
e
PME rank
s
with GPUs and -
n
p
m
e=-1
commit
|
commitdiff
|
tree
2015-06-04
Mark
A
br
a
ham
Fix nami
n
g from "Gromacs" to "GROMACS"
commit
|
commitdiff
|
tree
2015-06-04
Erik Lindahl
More new quotes
commit
|
commitdiff
|
tree
2015-06-04
Teemu
Murtola
F
i
x pote
n
tial FPE in sel
e
ction tests
commit
|
commitdiff
|
tree
2015-06-04
Teemu Murtol
a
Support
rst
t
ables i
n
tool h
e
lp text
s
commit
|
commitdiff
|
tree
2015-06-03
R
o
land Schulz
Use
s
tack buff
e
r
f
or LINCS&bonded g
a
ther/scatter
commit
|
commitdiff
|
tree
2015-06-02
Ro
s
sen Apostolov
Converted ra
n
dom module to
C
+
+
.
commit
|
commitdiff
|
tree
2015-05-28
T
e
e
m
u
Murto
l
a
Additiona
l
s
election ex
a
mpl
e
s
commit
|
commitdiff
|
tree
2015-05-27
Berk Hess
Re
f
actoring of P
M
E
load b
a
lancing
commit
|
commitdiff
|
tree
2015-05-27
R
os
s
en Apostolov
Con
v
ert
e
d pulling code to C++
.
commit
|
commitdiff
|
tree
2015-05-26
Ma
r
k Abraham
Avoid possible floating-poi
n
t excep
t
ion
commit
|
commitdiff
|
tree
2015-05-24
Tee
m
u
Mur
t
ol
a
Include selection keywor
d
d
e
tai
l
s
in user guide
commit
|
commitdiff
|
tree
2015-05-23
Mark Abraham
Fix mis
u
se of gmx_simd_ch
e
ck_and_reset_overflow
commit
|
commitdiff
|
tree
2015-05-22
Teemu Murt
o
la
Base to g
e
t
all 'g
m
x help' c
o
ntents to
user guide
commit
|
commitdiff
|
tree
2015-05-22
Teemu Murtola
Avoid crash with emp
t
y reference fo
r
'same
a
s' selection
commit
|
commitdiff
|
tree
2015-05-22
Teemu
Mu
r
tola
Add subsection
d
e
pth
t
o HelpW
r
iterConte
x
t
commit
|
commitdiff
|
tree
2015-05-22
Teemu Murtola
Add note about atom ord
e
r
i
n
s
elections
commit
|
commitdiff
|
tree
2015-05-21
Teemu Mur
t
ola
Re
s
t
ructure
CommandLineMod
u
leManager test
s
commit
|
commitdiff
|
tree
2015-05-21
Mark Abrah
a
m
Ad
d
in
t
egration te
s
t for emp
t
y domain
commit
|
commitdiff
|
tree
2015-05-20
Teem
u
M
urtola
Fi
x
dependencie
s
for regression t
e
st c
u
stom target
commit
|
commitdiff
|
tree
2015-05-20
Te
e
mu Murtol
a
Some
t
es
t
s
for 'gmx h
e
lp -export rst'
commit
|
commitdiff
|
tree
2015-05-19
M
ark Ab
r
aham
R
e
f
actor
F
F
T
W
s
etup
commit
|
commitdiff
|
tree
2015-05-18
Teemu
Murtola
Merge "Merge branch
o
rigin/release-5-0"
commit
|
commitdiff
|
tree
2015-05-17
E
r
ik Lin
d
ahl
Added
h
a
cks for
SIMD rvec/load s
t
ore i
n
lincs & bondeds
commit
|
commitdiff
|
tree
2015-05-17
Teemu Murtola
Mov
e
a
f
ew
d
efines
to b
u
ildinfo
.
h
commit
|
commitdiff
|
tree
2015-05-16
Berk He
s
s
LIN
C
S thr
e
ad task
s
can now b
e
independent
commit
|
commitdiff
|
tree
2015-05-16
Mark
A
braham
Suppress GCC5 warni
n
gs with internal Boo
s
t
commit
|
commitdiff
|
tree
2015-05-16
M
a
gnus L
u
n
d
borg
TNG versio
n
1
.
7
.
5
commit
|
commitdiff
|
tree
2015-05-16
Ale
x
e
y Shvetsov
Make bond-atomtypes case se
n
sitive
commit
|
commitdiff
|
tree
2015-05-14
Mar
k
Abrah
a
m
F
ix own
-
FFTW buil
d
commit
|
commitdiff
|
tree
2015-05-13
T
eemu Murtola
Remove remaining
o
ld-html c
o
ntent
commit
|
commitdiff
|
tree
2015-05-13
Berk Hess
Fix segv in g
_
covar
commit
|
commitdiff
|
tree
2015-05-13
Szilard Pal
l
Fi
x
auto-downloaded regression test execu
t
ion
commit
|
commitdiff
|
tree
2015-05-13
Roland Sc
h
ulz
Facilitate linking of s
t
atic
binari
e
s
commit
|
commitdiff
|
tree
2015-05-12
Mark Abraham
Fix
u
ni
n
itializ
e
d fi
e
lds
i
n grompp t_state
commit
|
commitdiff
|
tree
next