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 rules for release-2021.
2020-12-04
M
.
Eric Irrgang
Update r
u
les f
o
r
release-202
1
.
commit
|
commitdiff
|
tree
2020-12-04
M
.
Eric I
r
rga
n
g
Separ
a
t
e job script files for g
m
xapi package
v
ersi
o
ns
.
commit
|
commitdiff
|
tree
2020-12-03
M
.
Eric Irr
g
a
ng
Impro
v
e
gmxa
p
i C++ test coverag
e
for
f
ailed mdrun
.
commit
|
commitdiff
|
tree
2020-11-24
Paul Bauer
Fix gmx h2ord
e
r -d option
commit
|
commitdiff
|
tree
2020-11-17
M
.
Eric Irrgang
Separate the testu
t
ils mod
u
le
.
commit
|
commitdiff
|
tree
2020-11-12
M
.
Eric Irrgang
Provide common libr
a
ry
header
s
thro
u
gh new
CMake target
.
commit
|
commitdiff
|
tree
2020-11-11
A
ndrey
Alekseenko
Make eelType and evdwType scoped enums, + cleanup
commit
|
commitdiff
|
tree
2020-11-10
An
d
rey Alekseenko
Fix "
G
MX_CUDA|OCL
_
NB_EWALD_TWINCUT is
d
i
s
abling twin
.
.
.
commit
|
commitdiff
|
tree
2020-11-09
Paul Bauer
Use images from Git
L
ab docker repository
commit
|
commitdiff
|
tree
2020-11-09
Andr
e
y
A
l
ek
s
eenko
Fix
i
ntemittent
M
drunIOTests segfault
commit
|
commitdiff
|
tree
2020-11-05
Berk Hess
Copy p
o
s
ition
r
estrai
n
t parameters wit
h
M
T
S
commit
|
commitdiff
|
tree
2020-11-04
Mar
k
Ab
r
aham
Fix
u
se of c
o
nfi
g
.
h in hal
o
exchange tests
commit
|
commitdiff
|
tree
2020-11-03
Al
a
n Gray
Add
mo
r
e halo exchange unit
te
s
t va
r
iatio
n
s
commit
|
commitdiff
|
tree
2020-11-03
Szilárd Pá
l
l
Add
mi
s
sing wallcycle_stop
commit
|
commitdiff
|
tree
2020-11-03
M
agnus Lu
n
d
borg
Remo
v
e TODO regar
d
ing AWH
cov
e
r
t
hr
e
sho
l
d
a
long lambda
.
.
.
commit
|
commitdiff
|
tree
2020-10-30
Pa
u
l
B
auer
F
ix build issues with
Clang CUDA
commit
|
commitdiff
|
tree
2020-10-27
S
z
il
á
rd Pá
l
l
Fix clang-tidy v1
0
warnigns in Open
C
L kernels
commit
|
commitdiff
|
tree
2020-10-23
Ma
r
k Abraham
Merge branch release-
2
021
commit
|
commitdiff
|
tree
2020-10-22
Artem Zhmur
o
v
Introdu
c
e
intermediate variable so th
a
t compiler will
.
.
.
commit
|
commitdiff
|
tree
2020-10-22
M
a
rk Ab
r
aham
Compile host code
w
i
t
h
c
++14
w
here needed
commit
|
commitdiff
|
tree
2020-10-22
Christian Blau
Change outdate
d
remdi
n
e
r
eferences to
g
itlab
commit
|
commitdiff
|
tree
2020-10-22
Szilárd Páll
Add mi
s
s
ing GPU forc
e
reduc
t
io
n
cycle counting
commit
|
commitdiff
|
tree
2020-10-21
Mar
k
Abraham
Fix C
+
+ langu
a
g
e
f
lag propagation to n
v
cc
commit
|
commitdiff
|
tree
2020-10-18
Pa
u
l Ba
u
e
r
Enab
l
e MSVC
and
MacO
S
X
testing on Github
commit
|
commitdiff
|
tree
2020-10-14
Mark
Abraham
Fix compilat
i
on w
i
th MSV
C
commit
|
commitdiff
|
tree
2020-10-14
Mark
A
b
r
a
h
am
Fix stri
n
g interp
o
latio
n
e
r
ror
commit
|
commitdiff
|
tree
2020-10-12
G
illes Gouaillardet
Fix nblib
f
lags
commit
|
commitdiff
|
tree
2020-10-12
A
rtem Zhm
u
rov
Fi
x
the seedin
g
of PRNG when
i
t is
u
s
ed i
n
st
e
ad of RG
commit
|
commitdiff
|
tree
2020-10-09
Magnus
Lundborg
AWH: Remove
r
and
o
m term from FEP tests
commit
|
commitdiff
|
tree
2020-10-08
M
.
Er
i
c
Irr
g
ang
Clarify t
h
e
G
MX_BUILD_MDRUN_ONLY full
t
e
sting i
n
struc
t
ions
.
commit
|
commitdiff
|
tree
2020-10-08
Andrey Alekseenko
Activate S
Y
CL build on CI
commit
|
commitdiff
|
tree
2020-10-07
Mar
k
Abra
h
a
m
Update to on
e
API beta09
commit
|
commitdiff
|
tree
2020-10-07
An
d
rey Alekseenko
Make LeapFrogGpu less tied to CUDA
commit
|
commitdiff
|
tree
2020-10-02
A
lan
G
ray
Use workload data structu
r
e
s
f
o
r GPU halo exchange
.
.
.
commit
|
commitdiff
|
tree
2020-10-01
Pa
u
l Baue
r
Bre
a
k
u
p
MPI tests
commit
|
commitdiff
|
tree
2020-09-30
Paul Bauer
Add new GROMACS logo an
d
use it in the
manual
.
commit
|
commitdiff
|
tree
2020-09-29
Pas
c
al Merz
F
i
x
b
u
g
resetti
n
g mdatoms ma
s
ses t
o
lambda=0 state
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric
Irrg
a
ng
Clarifications for Re
s
ourceAss
i
g
n
ment interface
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irrg
a
ng
S
u
pp
o
rt Res
o
urceAss
i
gn
m
ent interfa
c
e for tMPI library
.
.
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irr
g
a
n
g
A
llow MPI-
e
nab
l
ed cl
i
ents to
p
r
ovid
e
the lib
r
ary commun
i
ca
t
or
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eri
c
Irrgang
Use MpiContextM
a
n
a
ger to provide MPI communicat
o
r
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irrg
a
ng
Rel
o
cate MpiContextManage
r
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Er
i
c Irrgang
In
t
e
rface u
p
d
a
tes allowing client to provide
M
PI com
m
u
nicato
r
.
commit
|
commitdiff
|
tree
2020-09-28
Mark Abraham
Fix check for BitScanRe
v
erse64
commit
|
commitdiff
|
tree
2020-09-28
Berk Hess
Fix dispersion correction table ge
n
eration
commit
|
commitdiff
|
tree
2020-09-25
Andrey Alek
s
eenko
Fix #3668
commit
|
commitdiff
|
tree
2020-09-25
Pascal
M
e
rz
Replace F
r
am
e
sToCo
m
pare
enu
m
by Max
N
umF
r
ames
commit
|
commitdiff
|
tree
2020-09-25
Mar
k
Abraham
Ensure the
modular
s
imula
t
or runs onl
y
when it shoul
d
commit
|
commitdiff
|
tree
2020-09-24
Szilárd Páll
Impr
o
ve Op
e
nC
L
log/error reporting
commit
|
commitdiff
|
tree
2020-09-23
Andre
y
Alekseenko
Fix
f
alse-posit
i
ves i
n
c
heck
D
e
v
iceB
u
ffer for OpenCL
commit
|
commitdiff
|
tree
2020-09-23
Pascal Merz
Implemen
t
Berend
s
en thermost
a
t
f
or
modula
r
simul
a
to
r
commit
|
commitdiff
|
tree
2020-09-22
Mark Abra
h
am
Split mdrun-t
e
s
t
commit
|
commitdiff
|
tree
2020-09-22
Andrey A
l
eks
e
en
k
o
Draft: Fix compilation
commit
|
commitdiff
|
tree
2020-09-21
Pau
l
Bauer
Fi
x
s
c
ript build
i
ng all CI container
s
and add gcovr
commit
|
commitdiff
|
tree
2020-09-21
Artem
Z
h
m
u
ro
v
Move the m
e
s
sage to
t
he de
p
rEc
a
t
ion
-
policy file
commit
|
commitdiff
|
tree
2020-09-18
Pasca
l
Me
r
z
Refacto
r
v
-
resc
a
le
t
hermostat
t
o allow f
o
r oth
e
r algorithms
commit
|
commitdiff
|
tree
2020-09-18
M
.
Eric Irrgan
g
Improve nam
i
ng a
n
d docs
.
commit
|
commitdiff
|
tree
2020-09-17
Berk
Hess
M
o
ve
b
Nonbonded flag fr
o
m t_for
c
erec to Simul
a
tio
n
Workload
commit
|
commitdiff
|
tree
2020-09-17
G
illes G
o
u
a
il
l
ard
e
t
hardware:
onl
y
check RDTSCP on x8
6
platforms
commit
|
commitdiff
|
tree
2020-09-15
Berk
H
ess
Fix task assignment with multir
u
ns
commit
|
commitdiff
|
tree
2020-09-14
Artem Zhmurov
Use common devi
c
e context header
f
or OpenCL
commit
|
commitdiff
|
tree
2020-09-12
Mark
A
braham
Fix GPU device info
b
roadcast with MPI
commit
|
commitdiff
|
tree
2020-09-11
Paul Bauer
Force use
of Py
t
hon3 in Doxyg
e
n C
M
akeFiles
commit
|
commitdiff
|
tree
2020-09-07
Paul Bau
e
r
Fix output str
i
ng for GPU support
commit
|
commitdiff
|
tree
2020-09-03
Al
a
n G
r
ay
Fix bug in Lincs
GPU setup
commit
|
commitdiff
|
tree
2020-08-28
Ber
k
Hess
Add SIMD versio
n
of h
a
r
moni
c
bonds
commit
|
commitdiff
|
tree
2020-08-17
Mark Ab
r
aham
A
llow simpler us
e
of
scripted co
n
tainer bui
l
ds
commit
|
commitdiff
|
tree
2020-08-17
Ma
r
k A
b
raham
Suppo
r
t oneAPI in gi
t
lab
C
I
commit
|
commitdiff
|
tree
2020-08-17
Pa
u
l Bauer
Reduce artif
a
ct
size
commit
|
commitdiff
|
tree
2020-08-14
Berk Hess
Add SIMD bonded
t
e
sts and improve SIMD angles()
commit
|
commitdiff
|
tree
2020-08-13
Erik Lindahl
CMak
e
SYCL
& In
t
e
l OpenMP h
a
ndling
commit
|
commitdiff
|
tree
2020-08-12
M
ark Abraham
Revert to
CUDA 10 ima
g
e fo
r
C
I
commit
|
commitdiff
|
tree
2020-08-12
B
e
rk Hess
Fi
x
virtual sit
e
v
s
i
ten indexing bug
commit
|
commitdiff
|
tree
2020-08-07
Chris
t
ian
B
lau
Fix
e
d the mis-fix
commit
|
commitdiff
|
tree
2020-08-06
Mark Abraham
K
e
e
p all the infra
a
nd the
u
ser happy
commit
|
commitdiff
|
tree
2020-08-04
Erik
L
ind
a
hl
Si
m
pli
f
i
e
d uniform GPU selec
t
ion in CMake
commit
|
commitdiff
|
tree
2020-08-04
Alan Gray
Fi
x
compilation issue: pass variable
o
f
e
xpe
c
ted type
.
.
.
commit
|
commitdiff
|
tree
2020-07-31
M
ark Abraham
R
e
lease configs were using a
w
ro
n
g
b
u
i
ld type
commit
|
commitdiff
|
tree
2020-07-31
Mark
Abraha
m
Release
configs were
u
s
ing a wron
g
build type
commit
|
commitdiff
|
tree
2020-07-27
Mark Abr
a
ham
Fix warnings in release builds
commit
|
commitdiff
|
tree
2020-07-27
Mark
A
b
r
aham
Fix RDTSCP
h
and
l
in
g
commit
|
commitdiff
|
tree
2020-07-20
Magn
u
s Lun
d
borg
Two se
t
s of coefficients f
o
r Cou
l
omb FEP PME on GPU
commit
|
commitdiff
|
tree
2020-07-18
Pasc
a
l M
e
rz
Follow
up t
o
"Separate StateP
r
opagat
o
rData element
.
.
.
commit
|
commitdiff
|
tree
2020-07-15
Alexey Sh
v
etsov
All
o
w to compile template with
g
mx
-
lagacyapi enabl
e
d
commit
|
commitdiff
|
tree
2020-07-14
Pasca
l
Merz
Separate energy data and el
e
ment
commit
|
commitdiff
|
tree
2020-07-11
M
.
Eri
c
Irrgang
Fix libg
r
omacs CMake target i
n
stall synt
a
x
.
commit
|
commitdiff
|
tree
2020-07-11
C
h
ristoph Junghans
cmake: export cxx st
a
n
d
ard
commit
|
commitdiff
|
tree
2020-07-01
P
aul Bauer
Revert "Make ever
y
t
hing r
u
n on Git
l
ab
i
nfrastructure
.
"
commit
|
commitdiff
|
tree
2020-06-27
M
.
Eric Ir
r
g
a
ng
Add missin
g
A
B
I
he
a
der
.
commit
|
commitdiff
|
tree
2020-06-26
ejjordan
Increase
B
D
u
lp
t
oleranc
e
to
av
o
id spuri
o
us t
e
s
t
f
a
il
u
res
commit
|
commitdiff
|
tree
2020-06-24
Rolan
d
S
c
hul
z
Fix
O
pe
n
CL install
commit
|
commitdiff
|
tree
2020-06-24
Artem Zhmu
r
ov
Fix minor
nit-p
i
c
k
s
commit
|
commitdiff
|
tree
2020-06-23
M
a
rk Abraham
WIP: Fi
n
ish removing compile_cp
p
_as_cuda
commit
|
commitdiff
|
tree
2020-06-22
Art
e
m Zhmur
o
v
R
e
move DeviceSt
r
e
am include fr
o
m GPU t
r
a
i
ts
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eri
c
Irrgan
g
Improve usage of Python logging
m
odu
l
e
.
commit
|
commitdiff
|
tree
2020-06-08
Ar
t
em
Z
hmurov
Mo
v
e constraints
related
l
o
gi
c
to
c
o
n
s
tr
a
in
t
s file
commit
|
commitdiff
|
tree
2020-06-08
Kevin Boyd
Replace nbnxn_buffer_flags_t
w
ith ve
c
tor
commit
|
commitdiff
|
tree
2020-05-29
Art
e
m Zhmurov
Unify i
n
i
tialization of GPU and
C
P
U SETTLE
commit
|
commitdiff
|
tree
2020-05-26
M
.
E
r
ic Irrgang
Normalize gmxapi related release-2020 job logic
.
commit
|
commitdiff
|
tree
2020-05-25
Erik Li
n
dahl
Fix wa
r
ni
n
gs on ll
v
m
11 comp
i
l
ers
commit
|
commitdiff
|
tree
next