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
Remove unused cmake files
2015-06-28
Rol
a
nd Schulz
R
e
mov
e
u
nused
cmake files
commit
|
commitdiff
|
tree
2015-06-28
Roland Schulz
Don't
u
s
e chec
k
_li
b
r
ary
f
or libm
commit
|
commitdiff
|
tree
2015-06-27
Berk Hess
Imp
r
oved th
e
intra-GPU load balancing
commit
|
commitdiff
|
tree
2015-06-27
Szilard
P
a
ll
Fix CUDA architect
u
re d
e
p
en
d
ent issues
commit
|
commitdiff
|
tree
2015-06-27
Erik Lindahl
F
i
x IBM VS
X
S
I
MD
c
ompiles with
xlc
commit
|
commitdiff
|
tree
2015-06-27
B
e
rk
H
ess
Reduce the
use of nbnxn_consts
.
h
commit
|
commitdiff
|
tree
2015-06-27
B
e
rk Hess
Corrected
n
stcalclr/ns
t
fep/nst_repl_e
x
checks
commit
|
commitdiff
|
tree
2015-06-27
Erik Lin
d
ahl
Merge "Merge release-5-0 i
n
to master"
commit
|
commitdiff
|
tree
2015-06-27
Te
e
mu Murt
o
la
Document
t
ool changes
in 5
.
1
commit
|
commitdiff
|
tree
2015-06-26
E
rik Lindahl
Fix compi
l
e issues on
K
comp
u
ter
commit
|
commitdiff
|
tree
2015-06-26
Berk Hess
Fixed Verlet buffer issue with 2-wide SIMD
commit
|
commitdiff
|
tree
2015-06-26
Erik Li
n
dah
l
Fix buffer
s
ize iss
u
es in str
i
ng database
commit
|
commitdiff
|
tree
2015-06-26
M
a
r
k Abraha
m
Fix mdr
u
n -c
o
nfou
t
s
o
me
t
im
e
s
affectin
g
final
.
edr fram
e
commit
|
commitdiff
|
tree
2015-06-25
Berk Hes
s
Inter
m
o
l
ecular
b
ond
e
d interaction
suppor
t
added
commit
|
commitdiff
|
tree
2015-06-25
Sz
i
lard Pall
Add missing
m
acro un
d
ef in CU
D
A NB kernel
commit
|
commitdiff
|
tree
2015-06-25
R
oland Sch
u
lz
F
ix
Wund
e
f
warnings
commit
|
commitdiff
|
tree
2015-06-25
Teemu Mur
t
ola
Move d
o
cumenta
t
i
o
n
o
n tool changes
f
rom w
i
ki
commit
|
commitdiff
|
tree
2015-06-25
Mar
k
Abraham
Merge "Merge release-5-0 into master"
commit
|
commitdiff
|
tree
2015-06-25
B
e
rk Hess
R
ee
n
ab
l
e
d SIMD k
e
rnels without
cu
t
-offs
commit
|
commitdiff
|
tree
2015-06-24
E
r
i
k
L
ind
a
hl
Avoid accessing hac
k
blo
c
ks
f
or x2t
o
p
commit
|
commitdiff
|
tree
2015-06-24
Magnus Lundb
o
rg
Update header w
h
en appending to TNG fi
l
e
.
commit
|
commitdiff
|
tree
2015-06-24
B
erk Hess
G
P
U E
w
a
l
d ta
b
le
k
e
rn
e
l
n
ow uses CPU s
p
acing
commit
|
commitdiff
|
tree
2015-06-24
Berk H
e
ss
A
v
oid G
P
U selection wit
h
GPU emu
l
ation
commit
|
commitdiff
|
tree
2015-06-24
Berk Hess
Minor reformat
t
ing
o
f
S
I
MD mism
a
tch
m
essage
commit
|
commitdiff
|
tree
2015-06-24
Berk Hess
Add
sugar to
p
r
int
empty line in pr
i
ntBina
r
yIn
f
ormation
commit
|
commitdiff
|
tree
2015-06-23
Er
i
k Lindahl
Updated phys
i
ca
l
c
o
nstants from
NIST 20
1
0
C
ODATA
commit
|
commitdiff
|
tree
2015-06-23
E
r
ik Lind
a
hl
Removed bugg
y
-smo
o
th hack in hbond module
commit
|
commitdiff
|
tree
2015-06-22
Berk Hess
Update launch con
f
igu
r
ation for p
h
ysical nodes
commit
|
commitdiff
|
tree
2015-06-22
Ro
l
and Schulz
Fix
GMX_ALIGNMENT for MSVC 2
0
12 and 2013
commit
|
commitdiff
|
tree
2015-06-22
Berk Hess
Avo
i
d fp e
x
ce
p
t
i
ons in
p
a
ir
searc
h
debug
commit
|
commitdiff
|
tree
2015-06-22
Erik Lindahl
Fix comp
i
ler w
a
rnings
i
n cmake
t
ests
commit
|
commitdiff
|
tree
2015-06-22
Eri
k
L
i
ndahl
U
se M
P
I
_
THRE
A
D_F
U
NNELED
w
hen ava
i
lable
commit
|
commitdiff
|
tree
2015-06-22
Roland Schulz
Fix cmake 3
.
1 warni
n
gs with MSVC
commit
|
commitdiff
|
tree
2015-06-22
Erik L
i
nd
a
hl
Fix segfault in random ac
c
ess XTC search
i
ng
commit
|
commitdiff
|
tree
2015-06-22
Eri
k
Lindah
l
Fix argument
orde
r
error for g_r
m
s
d
ist
commit
|
commitdiff
|
tree
2015-06-22
Erik Lindahl
F
i
x gro
errors wi
t
h PDB insertion co
d
es
commit
|
commitdiff
|
tree
2015-06-22
B
er
k
Hess
R
e
p
la
c
ed hardware threads by logical cores in output
commit
|
commitdiff
|
tree
2015-06-21
Sz
i
lard
P
all
f
i
x CPU
c
ore ove
r
s
ubscription
d
e
te
c
tion
commit
|
commitdiff
|
tree
2015-06-20
Erik Li
n
dahl
Updated docs for g_gyrat
e
commit
|
commitdiff
|
tree
2015-06-20
Erik Lindahl
Fix pot
e
nt
i
al buffe
r
overflow
in pd
b
2
g
mx
commit
|
commitdiff
|
tree
2015-06-20
Erik
Lindahl
Disallow infinit
e
e
psi
l
on w
i
th PME
o
r
G
B
.
commit
|
commitdiff
|
tree
2015-06-20
Erik Lindahl
Remove GMX_MAX_
M
PI_THREADS
commit
|
commitdiff
|
tree
2015-06-20
Erik Lindahl
Fix reprodu
c
ibility bug in fft5
d
commit
|
commitdiff
|
tree
2015-06-20
Erik Lindahl
Handle m
u
lt
i
dir/mult
i
sim with single argum
e
nt correctly
commit
|
commitdiff
|
tree
2015-06-18
Berk Hess
Reduced t
h
e cost o
f
th
e
pull
communicati
o
n
commit
|
commitdiff
|
tree
2015-06-18
Mark Abr
a
ham
Fi
x
t
y
p
o
i
n
G
MX_BUILD_OWN_F
F
TW message
commit
|
commitdiff
|
tree
2015-06-17
Te
e
m
u
Murtol
a
M
i
nor cl
e
an up f
o
r refd
a
ta
.
*
commit
|
commitdiff
|
tree
2015-06-17
Tee
m
u Murtola
Improve logic for
automatic selection na
m
es
commit
|
commitdiff
|
tree
2015-06-17
Berk
He
s
s
Refa
c
t
o
red pull dat
a
st
r
uctu
r
es
commit
|
commitdiff
|
tree
2015-06-16
Mark Abra
h
am
S
top pe
o
ple installing into the buil
d
tree
commit
|
commitdiff
|
tree
2015-06-16
Erik Lin
d
a
hl
Fix CUD
A
version info in NVML ap
p
lication
c
l
o
ck
war
n
i
n
g
commit
|
commitdiff
|
tree
2015-06-16
Erik Lindahl
Add
m
e
mbrane e
m
bedding docs
commit
|
commitdiff
|
tree
2015-06-16
B
erk Hess
A
d
ded missin
g
DD cycle counting
commit
|
commitdiff
|
tree
2015-06-16
Erik Lin
d
ah
l
Updated FFTW
recomm
e
nd
a
tions in ins
t
all-
g
u
ide
.
commit
|
commitdiff
|
tree
2015-06-16
Ma
r
k Abra
h
am
Move
c
ode fo
r
m
a
naging mdrun -cpi
a
n
d
-ap
p
e
nd
commit
|
commitdiff
|
tree
2015-06-16
Berk Hess
A
u
t
o
mat
e
d
t
he -gpu_i
d
option
commit
|
commitdiff
|
tree
2015-06-16
Erik L
i
n
d
a
h
l
Fix segfault
w
i
t
h tim
e
r
reset
a
n
d
-nb cpu
commit
|
commitdiff
|
tree
2015-06-16
Er
i
k L
i
ndahl
Avoid warning about
a
ffin
i
t
y
on B
l
ue
Gene,
r
educe warnings
commit
|
commitdiff
|
tree
2015-06-16
Mark Abraham
Fix p
a
irs_nb n
o
t
r
e
cognized as part
of moleculetype
commit
|
commitdiff
|
tree
2015-06-16
Mark Abraham
Add
unit
tests for ArrayRef
commit
|
commitdiff
|
tree
2015-06-16
R
o
land
S
c
h
ulz
Fix warning in u
n
crusti
f
y
commit
|
commitdiff
|
tree
2015-06-15
Erik Lindahl
Fix OS X FFTW
build f
a
ilures intro
d
u
c
e
d
86a772
commit
|
commitdiff
|
tree
2015-06-15
Eri
k
L
i
nda
h
l
Fi
x
e
d
S
IMD det
e
ction
a
nd flags common for IBM arch
s
commit
|
commitdiff
|
tree
2015-06-13
Berk Hess
Hardw
a
re repor
t
ing now co
v
ers all nodes
commit
|
commitdiff
|
tree
2015-06-12
Teemu Murtola
U
p
date help o
u
tput
commit
|
commitdiff
|
tree
2015-06-12
T
eemu Murto
l
a
Initial
docs for
Jenkins integration
commit
|
commitdiff
|
tree
2015-06-12
Tee
m
u M
u
rtola
Initial build system documenta
t
ion
in dev
g
uide
commit
|
commitdiff
|
tree
2015-06-12
T
eemu Murtola
Improve
Jenkin
s
docs build
commit
|
commitdiff
|
tree
2015-06-11
Mark Abraham
Mer
g
e
"Merge branch
r
elease-4-6
into release-5-0" into
.
.
.
commit
|
commitdiff
|
tree
2015-06-11
Mark Abraham
Hand
l
e
timi
n
g better in Je
n
kins
commit
|
commitdiff
|
tree
2015-06-11
Tee
m
u Murtola
S
cript for J
e
nkins do
c
u
m
entation build
commit
|
commitdiff
|
tree
2015-06-11
Mar
k
Abraham
C
lea
n
up vsite interaction
c
lea
n
-up code
commit
|
commitdiff
|
tree
2015-06-09
Mark Abr
a
ham
D
o
c
ument limitat
i
ons of trjconv
-
dump
commit
|
commitdiff
|
tree
2015-06-09
Teemu Murtola
Misc
.
improvemen
t
s to docs build sys
t
e
m
commit
|
commitdiff
|
tree
2015-06-09
Te
e
mu Murtola
I
m
prove u
s
er guide
text for co
m
m
a
n
d line in
t
erface
commit
|
commitdiff
|
tree
2015-06-07
Erik Lindahl
Fix ou
t
-of-
r
ange integer l
i
teral
s
for threef
r
y
commit
|
commitdiff
|
tree
2015-06-06
Szilard Pall
Opti
m
ize at
o
mic accumulation in CUDA NB kernel
commit
|
commitdiff
|
tree
2015-06-06
Roland Schulz
Use s
t
at
to check t
h
a
t
p
a
ths are
e
quivalent
commit
|
commitdiff
|
tree
2015-06-05
Ro
l
and Schulz
Reenab
l
e l
i
ncs/
b
onded SIMD
for ICC on
Windows
commit
|
commitdiff
|
tree
2015-06-05
Mark
Ab
r
ah
a
m
Remo
v
e
gmx
_
simd_check_and_
r
e
set_o
v
erflow
commit
|
commitdiff
|
tree
2015-06-05
Berk Hess
Do
n
't use PME ra
n
ks wi
t
h GPU
s
and
-
npme=-1
commit
|
commitdiff
|
tree
2015-06-04
Mark Abr
a
ham
Fix nam
i
n
g from "Gromacs" to
"
GROM
A
C
S
"
commit
|
commitdiff
|
tree
2015-06-04
Er
i
k
Lindahl
More new quote
s
commit
|
commitdiff
|
tree
2015-06-04
Teemu Murtola
Fi
x
p
otential
FPE in selection
t
ests
commit
|
commitdiff
|
tree
2015-06-04
Teemu M
u
rtola
Support rst
t
ables
i
n tool
h
elp text
s
commit
|
commitdiff
|
tree
2015-06-03
Roland Sch
u
l
z
Use
stac
k
buffer for LINCS&bonded g
a
ther/sc
a
tter
commit
|
commitdiff
|
tree
2015-06-02
Ross
e
n Aposto
l
ov
Converted random modu
l
e to C++
.
commit
|
commitdiff
|
tree
2015-05-28
Teemu Mur
t
ola
Additional se
l
e
ction examples
commit
|
commitdiff
|
tree
2015-05-27
Berk
H
e
s
s
Re
f
actori
n
g of PME
l
oad balancing
commit
|
commitdiff
|
tree
2015-05-27
Rossen A
p
ostolov
Convert
e
d pulling
c
ode to C++
.
commit
|
commitdiff
|
tree
2015-05-26
M
a
r
k Abraham
Av
o
i
d
p
ossible floating-point e
x
c
eption
commit
|
commitdiff
|
tree
2015-05-24
T
ee
m
u Murtola
Include sel
e
c
t
ion keyword details in user g
u
i
d
e
commit
|
commitdiff
|
tree
2015-05-23
M
ark Abr
a
h
am
Fix mi
s
use of gm
x
_simd_ch
e
c
k
_and
_
reset_overflow
commit
|
commitdiff
|
tree
2015-05-22
Teem
u
Murtol
a
Base to get
all 'gm
x
help' content
s
to use
r
guide
commit
|
commitdiff
|
tree
2015-05-22
T
eemu Murto
l
a
Avoid c
r
ash wi
t
h em
p
ty refere
n
ce for 'same
a
s' se
l
ection
commit
|
commitdiff
|
tree
2015-05-22
T
e
e
mu Mu
r
t
ola
A
d
d subse
c
tion depth to HelpW
r
it
e
rContex
t
commit
|
commitdiff
|
tree
2015-05-22
Teemu Murtola
A
d
d
n
ote
a
bout atom
o
rder in selec
t
ions
commit
|
commitdiff
|
tree
2015-05-21
Teemu Murtola
R
e
structure CommandLineModuleM
a
nager
t
est
s
commit
|
commitdiff
|
tree
2015-05-21
Mark Abraham
Add inte
g
ration test for empty domai
n
commit
|
commitdiff
|
tree
2015-05-20
Teem
u
M
u
rt
o
la
Fix depend
e
ncies for regression t
e
st c
u
st
o
m t
a
rg
e
t
commit
|
commitdiff
|
tree
next