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
Update mdrun test comparison infrastructure
2019-09-05
M
a
rk Abrah
a
m
Update mdrun t
e
st comparison infrastructure
commit
|
commitdiff
|
tree
2019-09-05
Pascal Merz
Ren
a
me MicroState to StatePropagatorData for modula
r
.
.
.
commit
|
commitdiff
|
tree
2019-09-05
Christ
i
an Blau
Add reference de
n
s
ity f
i
le option to density
f
itting
commit
|
commitdiff
|
tree
2019-09-05
Berk Hess
Sp
l
it off getting of the DD setup
commit
|
commitdiff
|
tree
2019-09-04
S
zilárd Páll
B
u
m
p ARM HPC tool
c
hai
n
in post-submit to v19
.
3
commit
|
commitdiff
|
tree
2019-09-04
Szilárd Páll
A
d
d back
a
c
lang-ti
d
y ex
c
eption
commit
|
commitdiff
|
tree
2019-09-04
C
hristian Blau
Read mrc file usi
n
g f
i
le nam
e
commit
|
commitdiff
|
tree
2019-09-04
Berk Hess
Mov
e
up
d
at
e
grouping to D
D
Syst
e
mInfo
commit
|
commitdiff
|
tree
2019-09-04
M
agnus Lundborg
In
l
ine functions
of calculatio
n
s of FE in
t
eraction
.
.
.
commit
|
commitdiff
|
tree
2019-09-04
B
erk Hess
C
hang
e
DD p
m
e force buff
e
r to std::ve
c
tor
commit
|
commitdiff
|
tree
2019-09-04
Berk Hess
Ini
t
ial
i
ze
a
l
l members of gmx_
d
om
d
ec_t
commit
|
commitdiff
|
tree
2019-09-03
M
.
Eric
Irrgang
P
ython wrapping code for gmxap
i
mdrun bindings
.
commit
|
commitdiff
|
tree
2019-09-03
Pascal Merz
Introd
u
ce ene
r
gy element for modular simulator
commit
|
commitdiff
|
tree
2019-09-03
Mark Abraham
S
i
m
p
lify energy-file comparisons in tests
commit
|
commitdiff
|
tree
2019-09-03
Artem Zh
m
urov
Add Parrinello-Rahman pressure coup
l
ing to CUDA Lea
p
.
.
.
commit
|
commitdiff
|
tree
2019-09-02
B
erk Hess
Only
use fs
h
ift when
n
eeded
commit
|
commitdiff
|
tree
2019-09-01
C
h
ristian Blau
Ad
d
ch
e
c
k
p
o
i
ntin
g
f
o
r
MdModules
commit
|
commitdiff
|
tree
2019-08-30
Christian Blau
L
o
cal
A
tomSet const
r
ucti
o
n
with
vect
o
rs of gmx
:
:index
commit
|
commitdiff
|
tree
2019-08-30
M
.
E
ric Irrgan
g
Impo
r
t base code for P
y
thon-driven simulation fro
m
.
.
.
commit
|
commitdiff
|
tree
2019-08-30
Mag
n
us Lundborg
Changed some
v
aria
b
les
from
SCRe
a
l t
o
r
e
al i
n
FE ke
r
n
e
l
.
commit
|
commitdiff
|
tree
2019-08-30
C
hristian Blau
Implementing the density fi
t
t
ing fo
r
c
e provider
commit
|
commitdiff
|
tree
2019-08-29
Mark Abraham
More quo
t
es
commit
|
commitdiff
|
tree
2019-08-28
Pas
c
a
l Merz
Introduce si
g
nall
e
rs
f
or
modular inte
g
rator
commit
|
commitdiff
|
tree
2019-08-28
Paul B
a
u
e
r
Fix ret
u
rn valu
e
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraha
m
Fix in
t
egration issues
commit
|
commitdiff
|
tree
2019-08-28
Pascal
Merz
Int
r
o
duce the main modular simulat
o
r interface
s
and
.
.
.
commit
|
commitdiff
|
tree
2019-08-28
P
a
u
l
Bauer
Chan
g
e
t
o
l
era
n
ce
f
o
r n
o
rmal mod
e
te
s
t
s
commit
|
commitdiff
|
tree
2019-08-28
S
z
i
l
á
rd Pál
l
Add cl
a
ng-tidy nightly
t
est with SI
M
D
+ OpenCL
commit
|
commitdiff
|
tree
2019-08-28
Sz
i
l
á
rd Páll
M
o
v
e
n
o
nbonded GPU wait t
i
ming into the GPU module
commit
|
commitdiff
|
tree
2019-08-27
Mark Abraham
Add integra
t
ion test
s
f
o
r exact
restarts
commit
|
commitdiff
|
tree
2019-08-27
Ch
r
istian Blau
Add density fitting
parameters
commit
|
commitdiff
|
tree
2019-08-27
Chris
t
ian
B
lau
Acc
e
s
s
to
G
aussTransform3D data
commit
|
commitdiff
|
tree
2019-08-27
C
h
r
istian Bla
u
Add inde
x
g
r
ou
p
option
t
o
d
ensity fitti
n
g
commit
|
commitdiff
|
tree
2019-08-26
Pau
l
Bauer
Rem
o
ve s
e
cti
o
n checking api level
commit
|
commitdiff
|
tree
2019-08-26
Paul Bauer
Remove
installed headers from CMake
commit
|
commitdiff
|
tree
2019-08-26
Artem Zh
m
u
rov
Add temperature coupling to
C
UDA Leap-Frog integ
r
ator
commit
|
commitdiff
|
tree
2019-08-26
M
.
Eric Irrgang
Move gmxapic
o
mpat TPR tools to libgmxapi
.
commit
|
commitdiff
|
tree
2019-08-26
M
.
Eric Irrgang
Re
d
uce artif
i
cial head
e
r
dependencies in restraint
.
.
.
commit
|
commitdiff
|
tree
2019-08-26
Christian Bla
u
A
c
tivation of dens
i
t
y
fitting
and
move of module notifications
commit
|
commitdiff
|
tree
2019-08-25
S
zilár
d
Páll
cl
a
ng-t
i
d
y
8
fixes for the GPU host code-pa
t
h
commit
|
commitdiff
|
tree
2019-08-25
Szilárd
Pá
l
l
Further fixes
f
or
c
lan
g
-tidy clang vers
i
on 8
commit
|
commitdiff
|
tree
2019-08-23
Paul Bau
e
r
Remo
v
e
s
c
h
ecker
for
instal
l
e
d
files
commit
|
commitdiff
|
tree
2019-08-23
Szilárd
P
áll
Fix clang-tidy warnings in the OpenCL build
commit
|
commitdiff
|
tree
2019-08-23
Mark Abraham
Update cla
n
g
-ti
d
y to clang version 8
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Me
r
ge branch release-20
1
9
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Imp
r
ove c
l
ang
-
a
na
l
yzer build time
commit
|
commitdiff
|
tree
2019-08-22
M
.
Eric Irrgang
C++ cod
e
and P
y
thon
b
inding
s
f
or
T
PR parame
t
er read
.
.
.
commit
|
commitdiff
|
tree
2019-08-22
Berk
Hess
F
i
x perturbed
b
onded
bu
g
commit
|
commitdiff
|
tree
2019-08-21
M
.
E
r
ic Irrg
a
ng
Ena
b
le GM
X
A
PI by
d
efault
.
commit
|
commitdiff
|
tree
2019-08-20
Berk He
s
s
M
erge two dihedra
l
funct
i
ons
commit
|
commitdiff
|
tree
2019-08-20
Ber
k
Hess
U
se
s
h
iftForces in
F
o
rceOuputs
commit
|
commitdiff
|
tree
2019-08-20
Erik L
i
ndahl
Avoi
d
using
GMX_SIMD macr
o
s to dete
c
t _mm_pause()
commit
|
commitdiff
|
tree
2019-08-20
M
a
r
k
Abra
h
am
Fix iss
u
es for clang-analyzer-8
commit
|
commitdiff
|
tree
2019-08-20
Berk H
e
ss
Make bonded
virial computation conditional
commit
|
commitdiff
|
tree
2019-08-19
Sz
i
lárd Páll
S
witch to ARM
H
PC toolch
a
in v
1
9
.
2 in p
o
st-
s
u
b
mit
commit
|
commitdiff
|
tree
2019-08-19
Mark A
b
r
aham
Modernize t_matrix
,
t_mapping
,
t_rgb
commit
|
commitdiff
|
tree
2019-08-19
Mark
A
b
r
a
ham
Modernize t_psd
a
ta
commit
|
commitdiff
|
tree
2019-08-19
Szilárd Páll
Work
arou
n
d clang CUDA
device code codegen
bug
commit
|
commitdiff
|
tree
2019-08-16
S
z
ilárd Páll
F
i
x s
i
m
_u
t
il
.
cpp copyright hea
d
er
commit
|
commitdiff
|
tree
2019-08-16
Mark
Abraham
Update te
s
ting matrices
and fix warnings
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
S
t
op nbnxm
/
grid
.
h d
e
pending on
SI
M
D module
commit
|
commitdiff
|
tree
2019-08-15
Szi
l
árd Páll
Fix OpenCL gather reduc
t
ion
commit
|
commitdiff
|
tree
2019-08-14
C
hris
t
i
a
n Blau
Info class
t
o name an
d
g
enerate the densityfi
t
ti
n
g
.
.
.
commit
|
commitdiff
|
tree
2019-08-14
M
ark Abraham
Fix vv integrators
commit
|
commitdiff
|
tree
2019-08-14
M
.
Eric I
r
rgang
Add initial
.
clang-forma
t
file
.
commit
|
commitdiff
|
tree
2019-08-13
Mark Ab
r
aham
Fix icc 19 codegen issue
commit
|
commitdiff
|
tree
2019-08-12
M
.
Eric Irrgang
Introduc
e
Cont
e
xt requirement
.
commit
|
commitdiff
|
tree
2019-08-12
M
ar
k
Abraham
Quiet warn
i
ng
commit
|
commitdiff
|
tree
2019-08-12
Ma
r
k Abraham
Fi
x
ocl_kernel target
commit
|
commitdiff
|
tree
2019-08-12
Pa
s
c
a
l Merz
Use new
s
etenv function for energ
y
ou
t
put t
e
st
commit
|
commitdiff
|
tree
2019-08-12
M
.
Er
i
c Irrgang
Separate out some abstract base cla
s
ses
.
commit
|
commitdiff
|
tree
2019-08-09
Ar
t
em Zhm
u
r
ov
Prepare U
p
date and Constraints for Domain Decompositio
n
commit
|
commitdiff
|
tree
2019-08-09
Artem
Z
hmurov
Refact
o
ring
o
f the SETTLE te
s
ts
commit
|
commitdiff
|
tree
2019-08-09
Be
r
k Hess
SIM
D
a
c
c
el
e
ration for
F
_FOURDIHS and F
_
P
IDIHS
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Fix estimate of t
h
e size
of
a
j
l
ist
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric Ir
r
gang
Add g
m
x
ap
i
_pytest
custom t
a
rget to CMake `che
c
k` t
a
rget
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric Irrgang
Allow gmxapi Python pack
a
ge test
s
to be run
from GROMA
C
S
.
.
.
commit
|
commitdiff
|
tree
2019-08-08
Ch
r
istian Blau
Harmonize mr
c
de
n
sity for
m
a
t
e
xten
t
s with rest of
c
o
d
e
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric I
r
rgang
Reenable gtest
_
ma
i
n target
.
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Stop
testing ICC on Window
s
commit
|
commitdiff
|
tree
2019-08-08
Artem Zh
m
ur
o
v
Refactor Leap-Frog tests and co
n
n
e
ct them to CPU version
commit
|
commitdiff
|
tree
2019-08-07
M
.
E
r
ic
I
rrgang
Use gmock and gtest targets from goo
g
le
t
est-release
.
.
.
commit
|
commitdiff
|
tree
2019-08-05
Pascal Merz
Move
owne
r
shi
p
o
f
k
i
netic energ
y
o
b
jec
t
t
o
IS
i
mulator
commit
|
commitdiff
|
tree
2019-08-05
Pascal Merz
Added
S
i
mulator
comparison test
commit
|
commitdiff
|
tree
2019-08-05
Mar
k
Abraha
m
Re
m
ove
l
ib
g
roma
c
s
_ge
n
era
t
ed contr
i
b
utions from FindCUD
A
.
.
.
commit
|
commitdiff
|
tree
2019-08-02
yongwa
n
gCP
H
Sol
v
e i
s
sue with dem
u
x
.
p
l
commit
|
commitdiff
|
tree
2019-08-01
Ber
k
Hes
s
Rem
o
ve
a pointer
i
n t_f
o
rcerec
commit
|
commitdiff
|
tree
2019-08-01
B
e
rk Hes
s
Fi
x
nbnxm GP
U
memory
r
e
servation issue
commit
|
commitdiff
|
tree
2019-08-01
Mark
Abraha
m
M
a
n
a
ge
c
o
mpi
l
er
f
lag
s
and
s
ome include
o
ptions per
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
M
ark A
b
ra
h
am
Impr
o
ve use
of
ob
j
ect libraries in libgromac
s
commit
|
commitdiff
|
tree
2019-08-01
M
a
rk Abraham
Merge "Merge release-2
0
19 i
n
t
o
master"
commit
|
commitdiff
|
tree
2019-07-31
Berk Hess
Add grompp warn
i
ng with use of GROMOS FF
commit
|
commitdiff
|
tree
2019-07-31
Artem
Zhmur
o
v
Int
r
od
u
c
e
function that ch
e
cks if the computations
.
.
.
commit
|
commitdiff
|
tree
2019-07-31
S
z
ilá
r
d Páll
Fixes for F buf
f
er ops change
commit
|
commitdiff
|
tree
2019-07-31
Berk Hess
Re
m
ove nee
d
for GROMOS F
F
in t
e
s
t
commit
|
commitdiff
|
tree
2019-07-31
P
ascal Merz
R
e
name Simulator to Leg
a
c
y
Simulat
o
r
commit
|
commitdiff
|
tree
2019-07-31
Szilárd Pál
l
Move cycle counting into the GPU bonded module
commit
|
commitdiff
|
tree
2019-07-31
Szil
á
rd Páll
Report w
h
en development feature
flags are used
commit
|
commitdiff
|
tree
2019-07-31
Szilárd Páll
Move end
of
s
tep GPU t
a
sk launches to a func
t
ion
commit
|
commitdiff
|
tree
2019-07-30
Pau
l
Ba
u
e
r
Add wrapper
f
or
outputa
d
apter m
e
thods
commit
|
commitdiff
|
tree
next