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
Separate job script files for gmxapi package versions.
2020-12-04
M
.
Er
i
c
I
rrgang
Se
p
arate
job scri
p
t
files for gm
x
api
p
ackage ver
s
i
o
ns
.
commit
|
commitdiff
|
tree
2020-12-03
M
.
Eric
Irrgang
Imp
r
ove gmx
a
pi C++ test cov
e
rage fo
r
faile
d
m
d
run
.
commit
|
commitdiff
|
tree
2020-11-24
P
a
ul Bauer
F
i
x
g
mx h2orde
r
-d opt
i
on
commit
|
commitdiff
|
tree
2020-11-17
M
.
Eric Irrg
a
ng
Separate the
test
u
ti
l
s module
.
commit
|
commitdiff
|
tree
2020-11-12
M
.
Eric Irrgang
Provide com
m
on lib
r
ary headers through
new CMake target
.
commit
|
commitdiff
|
tree
2020-11-11
A
ndrey
Alekse
e
nko
Make eel
T
ype and evdwType scop
e
d en
u
ms, +
c
l
eanup
commit
|
commitdiff
|
tree
2020-11-10
Andrey A
l
ekseenko
Fix
"GMX_CUDA|OCL_NB_EWALD_TWINCUT i
s
d
isabling twin
.
.
.
commit
|
commitdiff
|
tree
2020-11-09
Pa
u
l
Bauer
Use images from GitLab
d
oc
k
er repository
commit
|
commitdiff
|
tree
2020-11-09
A
n
d
rey Aleksee
n
ko
F
ix intemittent M
d
runIOTests segfaul
t
commit
|
commitdiff
|
tree
2020-11-05
Berk Hes
s
Copy
position restrai
n
t p
a
ram
e
ters with MTS
commit
|
commitdiff
|
tree
2020-11-04
Mark Abraham
Fix use of config
.
h in hal
o
exchange tests
commit
|
commitdiff
|
tree
2020-11-03
Al
a
n
G
ray
Add more halo
exchange un
i
t test vari
a
t
i
ons
commit
|
commitdiff
|
tree
2020-11-03
Szi
l
árd
P
áll
Add missing wallcycle
_
s
top
commit
|
commitdiff
|
tree
2020-11-03
Magnus Lundb
o
rg
R
emove TODO r
e
g
arding AWH
cover threshold
a
l
ong lambda
.
.
.
commit
|
commitdiff
|
tree
2020-10-30
Paul B
a
uer
F
i
x
build issues with Clan
g
CUDA
commit
|
commitdiff
|
tree
2020-10-27
S
zilárd Páll
Fix clang
-
tidy
v
10 warnigns in OpenC
L
kernels
commit
|
commitdiff
|
tree
2020-10-23
Ma
r
k Abraham
Merge branc
h
release-202
1
commit
|
commitdiff
|
tree
2020-10-22
Artem Zhmurov
Introduc
e
intermediate va
r
iable so th
a
t compi
l
er wil
l
.
.
.
commit
|
commitdiff
|
tree
2020-10-22
Mark Abraham
C
omp
i
le host code w
i
th c+
+
14
w
here needed
commit
|
commitdiff
|
tree
2020-10-22
C
h
ristian Blau
C
hange o
u
tdat
e
d
remdine
references to gitlab
commit
|
commitdiff
|
tree
2020-10-22
Szilárd Páll
Add mis
s
ing
GPU
force re
d
uc
t
ion cycle counting
commit
|
commitdiff
|
tree
2020-10-21
M
ark Abraham
Fix C++ langua
g
e flag p
r
opagation to nvcc
commit
|
commitdiff
|
tree
2020-10-18
Paul
Bauer
Enable MS
V
C and
M
a
cOSX testing on
G
ithub
commit
|
commitdiff
|
tree
2020-10-14
Ma
r
k Ab
r
aham
Fix compilation w
i
th MSVC
commit
|
commitdiff
|
tree
2020-10-14
Mark
Abraham
Fix string i
n
terpolation erro
r
commit
|
commitdiff
|
tree
2020-10-12
Gilles Go
u
aill
a
rdet
Fix nblib flags
commit
|
commitdiff
|
tree
2020-10-12
Artem Zhmurov
Fi
x
t
h
e
see
d
i
ng of PRNG
when it is
u
sed instead of RG
commit
|
commitdiff
|
tree
2020-10-09
M
agnus Lundbor
g
AWH: Remove
r
and
o
m t
e
rm from
F
EP
t
ests
commit
|
commitdiff
|
tree
2020-10-08
M
.
Eri
c
Irr
g
ang
Clarify th
e
G
M
X
_BUIL
D
_MDR
U
N_ONLY
f
ull testing instructions
.
commit
|
commitdiff
|
tree
2020-10-08
Andrey A
l
ekseenko
Activate
SYCL build on
C
I
commit
|
commitdiff
|
tree
2020-10-07
M
a
r
k
A
b
r
a
ham
Update to o
n
eAPI beta09
commit
|
commitdiff
|
tree
2020-10-07
Andrey Alekseenko
Make LeapFrogG
p
u
l
ess tied t
o
CUDA
commit
|
commitdiff
|
tree
2020-10-02
Alan Gray
U
se
worklo
a
d d
a
ta stru
c
ture
s
for GPU
h
alo exchange
.
.
.
commit
|
commitdiff
|
tree
2020-10-01
Paul
Bauer
Break u
p
MPI
t
ests
commit
|
commitdiff
|
tree
2020-09-30
Paul
Bauer
Add new GROMACS
logo an
d
use it in the man
u
al
.
commit
|
commitdiff
|
tree
2020-09-29
P
a
scal Merz
Fix bug
r
esetting mdatoms masse
s
to lambda=0
s
ta
t
e
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eri
c
Irrgang
C
larific
a
tions for Resourc
e
Assignment
interface
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
E
r
i
c Irr
g
a
ng
Support R
e
sourceAssignment interface for tMPI
l
ibrary
.
.
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eri
c
Irrgang
Al
l
ow MP
I
-enab
l
ed clients to pro
v
ide
t
he library communic
a
tor
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
E
ri
c
Irrgang
Use MpiContextMa
n
a
g
er t
o
pr
o
v
i
d
e MPI
c
ommunic
a
to
r
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
E
r
ic Irrgang
Relocate
M
piContextMan
a
ger
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Ir
r
gang
I
n
terface updates allowing client
t
o provide
M
P
I
communicator
.
commit
|
commitdiff
|
tree
2020-09-28
Mark
Abraham
Fix c
h
eck
for
B
it
S
c
a
n
Rever
s
e64
commit
|
commitdiff
|
tree
2020-09-28
Berk H
e
ss
Fix dispersion corre
c
tion
t
able generat
i
on
commit
|
commitdiff
|
tree
2020-09-25
Andrey Alekseenk
o
F
ix #3
6
68
commit
|
commitdiff
|
tree
2020-09-25
P
ascal Mer
z
Replace FramesTo
C
omp
a
re enum by MaxN
u
mFrames
commit
|
commitdiff
|
tree
2020-09-25
Mark
Abraham
Ensure
the mod
u
la
r
simulator runs
o
nly when it should
commit
|
commitdiff
|
tree
2020-09-24
Szilárd
P
ál
l
Improve Ope
n
C
L
log/error repo
r
t
ing
commit
|
commitdiff
|
tree
2020-09-23
An
d
r
e
y Alekseenko
F
ix fa
l
se-pos
i
tive
s
in
checkDeviceBuffer for OpenC
L
commit
|
commitdiff
|
tree
2020-09-23
Pascal M
e
rz
Implem
e
nt Ber
e
ndsen thermostat for modular simulator
commit
|
commitdiff
|
tree
2020-09-22
Mar
k
Abraham
Split
mdrun
-
test
commit
|
commitdiff
|
tree
2020-09-22
Andrey Alekseen
k
o
Draft: Fix compilation
commit
|
commitdiff
|
tree
2020-09-21
Paul Bauer
Fix script buildi
n
g
all C
I
containers and add gcovr
commit
|
commitdiff
|
tree
2020-09-21
Artem Z
h
murov
Move the
m
essage to the
d
eprEcati
o
n-policy fi
l
e
commit
|
commitdiff
|
tree
2020-09-18
Pa
s
cal Merz
Ref
a
ctor v-resca
l
e
t
hermo
s
tat to
allow for ot
h
er alg
o
rithms
commit
|
commitdiff
|
tree
2020-09-18
M
.
Eric Irrgang
Impro
v
e naming and doc
s
.
commit
|
commitdiff
|
tree
2020-09-17
Berk Hess
M
ove
b
Nonbonded flag from t_f
o
rcer
e
c to SimulationWorkload
commit
|
commitdiff
|
tree
2020-09-17
Gilles Gouaillardet
hardwa
r
e:
o
nly check RDTSC
P
on x86 pl
a
tforms
commit
|
commitdiff
|
tree
2020-09-15
Berk Hess
F
i
x t
a
sk assignment with
m
u
l
ti
r
u
n
s
commit
|
commitdiff
|
tree
2020-09-14
Arte
m
Zhmurov
Us
e
common de
v
i
ce
context header for OpenCL
commit
|
commitdiff
|
tree
2020-09-12
Mark Abra
h
a
m
Fix GPU d
e
vic
e
info br
o
adcas
t
with MPI
commit
|
commitdiff
|
tree
2020-09-11
Paul Ba
u
er
Fo
r
ce
use
o
f Python3 in D
o
xygen
CMakeFiles
commit
|
commitdiff
|
tree
2020-09-07
Pa
u
l Bauer
Fix outp
u
t string for GP
U
support
commit
|
commitdiff
|
tree
2020-09-03
Alan Gray
Fi
x
b
ug in Lincs GPU setup
commit
|
commitdiff
|
tree
2020-08-28
B
e
rk
H
ess
Add
SIMD version of harmonic bonds
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Allow simpler use of sc
r
i
p
ted
c
ontainer buil
d
s
commit
|
commitdiff
|
tree
2020-08-17
Mark A
b
raham
Su
p
port
o
neAPI in gitla
b
C
I
commit
|
commitdiff
|
tree
2020-08-17
Paul Bauer
Reduce ar
t
if
a
ct s
i
z
e
commit
|
commitdiff
|
tree
2020-08-14
Be
r
k Hess
Add SIMD bonded tests and
i
mprove SIMD angl
e
s()
commit
|
commitdiff
|
tree
2020-08-13
Erik
L
indahl
C
M
a
ke
S
YCL
& Intel OpenMP handling
commit
|
commitdiff
|
tree
2020-08-12
Mark Abrah
a
m
Rever
t
to
CU
D
A 10 image for CI
commit
|
commitdiff
|
tree
2020-08-12
Berk Hess
Fix
v
i
rt
u
al
site
v
s
iten in
d
exing bu
g
commit
|
commitdiff
|
tree
2020-08-07
Christian B
l
au
Fix
e
d t
h
e mis-fix
commit
|
commitdiff
|
tree
2020-08-06
M
ark
A
br
a
ham
Ke
e
p all the in
f
ra an
d
t
h
e u
s
er
h
appy
commit
|
commitdiff
|
tree
2020-08-04
Erik Lindahl
Simplified uniform G
P
U selection i
n
CMake
commit
|
commitdiff
|
tree
2020-08-04
Alan Gray
Fix c
o
mpilation is
s
ue:
pass variable
of expected type
.
.
.
commit
|
commitdiff
|
tree
2020-07-31
Mark Ab
r
aham
Releas
e
co
n
f
i
gs wer
e
using a
w
rong
b
ui
l
d t
y
p
e
commit
|
commitdiff
|
tree
2020-07-31
Mar
k
Abraham
Relea
s
e configs were
using a w
r
ong bu
i
ld typ
e
commit
|
commitdiff
|
tree
2020-07-27
Mark
A
brah
a
m
Fix warnin
g
s in relea
s
e
builds
commit
|
commitdiff
|
tree
2020-07-27
Mark Abrah
a
m
Fix RDTSCP handl
i
ng
commit
|
commitdiff
|
tree
2020-07-20
Magnus Lundborg
Two sets
of coefficients for Coulomb F
E
P PME
o
n GPU
commit
|
commitdiff
|
tree
2020-07-18
P
a
scal Merz
Fo
l
low u
p
t
o
"S
e
parate StatePr
o
p
a
gatorData element
.
.
.
commit
|
commitdiff
|
tree
2020-07-15
Alex
e
y
Shvetsov
Allo
w
to comp
i
le temp
l
a
t
e with gmx
-
l
a
gacyapi enabled
commit
|
commitdiff
|
tree
2020-07-14
Pasc
a
l Merz
Separat
e
e
nergy dat
a
and elem
e
nt
commit
|
commitdiff
|
tree
2020-07-11
M
.
Eric Irrgang
Fix lib
g
rom
a
cs CMake target in
s
tall synt
a
x
.
commit
|
commitdiff
|
tree
2020-07-11
Christoph J
u
nghans
cmake: export
c
xx s
t
a
nd
a
rd
commit
|
commitdiff
|
tree
2020-07-01
P
a
ul Bauer
R
evert
"
Ma
k
e everything run
o
n Gitlab infrastr
u
c
ture
.
"
commit
|
commitdiff
|
tree
2020-06-27
M
.
E
r
ic I
r
r
gan
g
Add missing
A
BI h
e
ader
.
commit
|
commitdiff
|
tree
2020-06-26
ejjordan
Increase BD
u
lp to
l
erance to avoid spuriou
s
test failur
e
s
commit
|
commitdiff
|
tree
2020-06-24
Rola
n
d Schulz
Fix OpenCL instal
l
commit
|
commitdiff
|
tree
2020-06-24
Artem Zhmuro
v
Fix minor
n
i
t-picks
commit
|
commitdiff
|
tree
2020-06-23
M
a
rk A
b
raha
m
W
I
P: Finis
h
remov
i
ng co
m
pile_cpp_as_c
u
da
commit
|
commitdiff
|
tree
2020-06-22
Artem Zhmurov
R
e
move D
e
vic
e
Stream i
n
c
l
ude
fro
m
GPU traits
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric Irrgang
Impr
o
v
e
us
a
ge of Python logging modu
l
e
.
commit
|
commitdiff
|
tree
2020-06-08
Artem Zh
m
ur
o
v
Move constraints related l
o
gic to constraints file
commit
|
commitdiff
|
tree
2020-06-08
K
evin Boy
d
Repla
c
e
n
b
nx
n
_
b
u
ffe
r
_flags_t with vector
commit
|
commitdiff
|
tree
2020-05-29
A
r
te
m
Zhmurov
Unif
y
initialization of
G
P
U
and C
P
U SETTL
E
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eric Irrgang
No
r
malize gmxapi relate
d
r
ele
a
se-
2
020 j
o
b
l
o
gic
.
commit
|
commitdiff
|
tree
2020-05-25
Erik
Linda
h
l
Fix warning
s
on llvm 11 compilers
commit
|
commitdiff
|
tree
2020-05-25
Paul Bauer
Fix awk error in
c
lang
-
tidy scrip
t
commit
|
commitdiff
|
tree
next