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
Up
d
ate rules for r
e
lease
-
2021
.
commit
|
commitdiff
|
tree
2020-12-04
M
.
E
r
ic
I
r
rgang
Separate job script fil
e
s for
g
mxapi pa
c
k
a
g
e versions
.
commit
|
commitdiff
|
tree
2020-12-03
M
.
Eric Irrgang
Impr
o
ve gmxapi
C
++ t
e
s
t coverage f
o
r failed mdrun
.
commit
|
commitdiff
|
tree
2020-11-24
Pa
u
l Bauer
F
i
x gmx h2order -d optio
n
commit
|
commitdiff
|
tree
2020-11-17
M
.
Eric Ir
r
gang
Separate the testutil
s
module
.
commit
|
commitdiff
|
tree
2020-11-12
M
.
Eric Irrgang
P
rov
i
de com
m
o
n libr
a
ry heade
r
s through
new CMake tar
g
e
t
.
commit
|
commitdiff
|
tree
2020-11-11
A
n
d
r
ey Alekseen
k
o
Make ee
l
Type a
n
d evdwType s
c
ope
d
e
n
ums,
+
clean
u
p
commit
|
commitdiff
|
tree
2020-11-10
Andrey Alekseenko
Fix "GMX_CUDA|OCL_NB_EW
A
LD_TWINCUT is disabling twin
.
.
.
commit
|
commitdiff
|
tree
2020-11-09
Paul B
a
uer
U
se images from GitLab
d
ocker repository
commit
|
commitdiff
|
tree
2020-11-09
And
r
ey
Alekseenko
F
ix intemittent
MdrunIOTests segfault
commit
|
commitdiff
|
tree
2020-11-05
Berk He
s
s
Copy
p
osition restraint parameters with
M
TS
commit
|
commitdiff
|
tree
2020-11-04
Mark Abraha
m
Fix
u
se
of config
.
h i
n
halo exchange tests
commit
|
commitdiff
|
tree
2020-11-03
Alan Gray
Add more halo ex
c
h
a
nge un
i
t te
s
t variations
commit
|
commitdiff
|
tree
2020-11-03
Szilá
r
d
Páll
Add m
i
ss
i
ng wallcycle
_
stop
commit
|
commitdiff
|
tree
2020-11-03
Ma
g
nus L
u
ndbor
g
Remove TODO re
g
arding AWH cover thresh
o
l
d
along la
m
bda
.
.
.
commit
|
commitdiff
|
tree
2020-10-30
P
a
ul Bauer
Fix b
u
ild issues wi
t
h
Clang
CUDA
commit
|
commitdiff
|
tree
2020-10-27
Szilár
d
Páll
Fix
clang
-
tid
y
v10 warnigns in O
p
enCL kernels
commit
|
commitdiff
|
tree
2020-10-23
Mark Abraham
Merge branc
h
release-2021
commit
|
commitdiff
|
tree
2020-10-22
Artem Zhmurov
I
ntro
d
uce inter
m
edi
a
te variable so that compil
e
r wi
l
l
.
.
.
commit
|
commitdiff
|
tree
2020-10-22
Mark
Abraham
Compile host code wi
t
h
c
++
1
4
wh
e
re needed
commit
|
commitdiff
|
tree
2020-10-22
Christian Blau
Change outdated r
e
mdine references to g
i
tlab
commit
|
commitdiff
|
tree
2020-10-22
Szilá
r
d
Páll
A
d
d
m
issi
n
g
GPU force reduction
cycle c
o
unting
commit
|
commitdiff
|
tree
2020-10-21
Mark Abraham
Fi
x
C++ language flag
p
r
o
pag
a
tion to nvcc
commit
|
commitdiff
|
tree
2020-10-18
Paul Bauer
Enable MSVC and Ma
c
O
SX testing on Gith
u
b
commit
|
commitdiff
|
tree
2020-10-14
Ma
r
k Abraham
Fix comp
i
lation with MSVC
commit
|
commitdiff
|
tree
2020-10-14
M
a
rk Abra
h
a
m
Fix st
r
ing i
n
t
erpola
t
ion error
commit
|
commitdiff
|
tree
2020-10-12
Gilles Gouaillardet
F
i
x nblib flags
commit
|
commitdiff
|
tree
2020-10-12
Artem Zhmu
r
ov
Fix
t
h
e
seed
i
ng of PRNG whe
n
it is
used ins
t
e
a
d
of RG
commit
|
commitdiff
|
tree
2020-10-09
Ma
g
nus
Lundborg
AWH: Remov
e
ra
n
dom term f
r
o
m
FEP te
s
ts
commit
|
commitdiff
|
tree
2020-10-08
M
.
Er
i
c Irrgang
Cla
r
ify the GM
X
_BUILD_MDRUN_ONLY ful
l
t
estin
g
i
n
stru
c
tio
n
s
.
commit
|
commitdiff
|
tree
2020-10-08
Andrey Al
e
ks
e
enko
Ac
t
ivat
e
SYCL build on CI
commit
|
commitdiff
|
tree
2020-10-07
Mark
Abraham
Upda
t
e t
o
on
e
API b
e
ta0
9
commit
|
commitdiff
|
tree
2020-10-07
A
n
drey Ale
k
seen
k
o
Make Le
a
pFrogGpu less tied to CUDA
commit
|
commitdiff
|
tree
2020-10-02
Alan Gray
Use w
o
rk
l
oad
d
ata s
t
ructures for GPU halo exchange
.
.
.
commit
|
commitdiff
|
tree
2020-10-01
Paul Bauer
Break
up MPI te
s
ts
commit
|
commitdiff
|
tree
2020-09-30
P
au
l
Bauer
A
d
d new
G
R
O
M
AC
S
log
o
and
use it in the man
u
al
.
commit
|
commitdiff
|
tree
2020-09-29
Pascal Merz
Fix bug resetting mdatoms m
a
sses to lambd
a
=0 state
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irr
g
ang
Clarif
i
cations for ResourceAssignment interface
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irrgang
Support Res
o
urceAssign
m
ent in
t
erface
for tMPI library
.
.
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irr
g
ang
A
llow MPI-en
a
bled
clien
t
s
t
o provid
e
the libr
a
ry communic
a
tor
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irrgang
Use MpiC
o
ntextM
a
nager to
p
rovide M
P
I communicator
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Er
i
c Irrg
a
n
g
R
e
locate MpiC
o
ntextManager
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Ir
r
gang
Inte
r
face updates allowin
g
client to pr
o
vide
MPI c
o
m
m
unicator
.
commit
|
commitdiff
|
tree
2020-09-28
Mark
Abraham
Fi
x
check for BitScanRev
e
r
se6
4
commit
|
commitdiff
|
tree
2020-09-28
Berk
H
ess
F
ix disper
s
ion
c
o
rrection table generatio
n
commit
|
commitdiff
|
tree
2020-09-25
Andrey Alekseenko
F
ix
#3668
commit
|
commitdiff
|
tree
2020-09-25
Pasca
l
Merz
Replace F
r
amesToCompa
r
e enum b
y
M
a
x
NumFrames
commit
|
commitdiff
|
tree
2020-09-25
Mar
k
A
b
raham
Ensure t
h
e m
o
dular
s
i
mulator
runs only when
i
t should
commit
|
commitdiff
|
tree
2020-09-24
Szilárd Páll
I
m
prove OpenCL log/
e
rror reporting
commit
|
commitdiff
|
tree
2020-09-23
An
d
rey Alekseenko
Fix
f
alse-
p
o
sitiv
e
s in che
c
kDev
i
ceBuffer for OpenCL
commit
|
commitdiff
|
tree
2020-09-23
P
ascal Merz
Implement Be
r
ends
e
n
ther
m
ostat for mod
u
lar simu
l
ator
commit
|
commitdiff
|
tree
2020-09-22
Mark Ab
r
aham
S
p
l
it
mdrun-test
commit
|
commitdiff
|
tree
2020-09-22
Andr
e
y A
l
e
k
seenko
Draft
:
Fix com
p
ilation
commit
|
commitdiff
|
tree
2020-09-21
Pau
l
B
a
uer
Fix sc
r
ipt buil
d
ing all CI
containers and add gcovr
commit
|
commitdiff
|
tree
2020-09-21
Artem Zhm
u
rov
M
o
v
e the
m
essage to the
d
e
p
r
Ec
a
tion-policy fil
e
commit
|
commitdiff
|
tree
2020-09-18
Pa
s
cal
M
erz
R
e
f
a
c
t
or v-rescale thermosta
t
to allow for
othe
r
algorithm
s
commit
|
commitdiff
|
tree
2020-09-18
M
.
Eric I
r
rga
n
g
I
mp
r
ove nami
n
g
and do
c
s
.
commit
|
commitdiff
|
tree
2020-09-17
Berk Hess
Move
bNonbonded
f
lag fr
o
m t_
f
o
r
cerec to
S
imulationWorkload
commit
|
commitdiff
|
tree
2020-09-17
Gilles Gouaillardet
hardware: only che
c
k RDTSCP on x86 pl
a
tfo
r
ms
commit
|
commitdiff
|
tree
2020-09-15
Berk
H
ess
Fix t
a
s
k
assignment with multiruns
commit
|
commitdiff
|
tree
2020-09-14
Art
e
m Zhmurov
Use com
m
o
n device cont
e
xt header fo
r
Op
e
nCL
commit
|
commitdiff
|
tree
2020-09-12
M
ark Abr
a
h
a
m
F
i
x
GPU
d
evice
i
n
fo bro
a
d
cast with MPI
commit
|
commitdiff
|
tree
2020-09-11
Paul Bauer
F
o
rce use of Python3
in Doxygen CMakeFiles
commit
|
commitdiff
|
tree
2020-09-07
Pa
u
l Bauer
Fix output string
for GPU support
commit
|
commitdiff
|
tree
2020-09-03
Alan Gray
Fix bug in Lincs GPU se
t
up
commit
|
commitdiff
|
tree
2020-08-28
Berk Hess
Add
S
IMD version of
harmonic
bonds
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Allow simpler u
s
e
of scripted con
t
ainer buil
d
s
commit
|
commitdiff
|
tree
2020-08-17
Mark Abraham
Suppor
t
oneAPI in gitlab CI
commit
|
commitdiff
|
tree
2020-08-17
P
aul Bauer
Reduce arti
f
a
ct size
commit
|
commitdiff
|
tree
2020-08-14
Be
r
k
H
ess
Add S
I
MD bonded te
s
ts and improve SIMD angle
s
()
commit
|
commitdiff
|
tree
2020-08-13
E
rik Lindahl
CMake
S
YC
L
& Intel
Open
M
P handling
commit
|
commitdiff
|
tree
2020-08-12
Mark Abr
a
ham
Re
v
ert to CU
D
A 10
i
mage for
C
I
commit
|
commitdiff
|
tree
2020-08-12
Berk Hess
Fix virt
u
a
l
s
it
e
vsiten index
i
ng
b
ug
commit
|
commitdiff
|
tree
2020-08-07
C
h
ristian Blau
F
ixed the mis
-
f
i
x
commit
|
commitdiff
|
tree
2020-08-06
Mark Abraham
Keep all
t
he infra and
t
he user ha
p
py
commit
|
commitdiff
|
tree
2020-08-04
Erik
Lindahl
Simp
l
ifi
e
d uniform G
P
U
s
e
lection in CM
a
ke
commit
|
commitdiff
|
tree
2020-08-04
Alan Gra
y
F
i
x compilation is
s
u
e
:
p
ass variable of expec
t
ed
ty
p
e
.
.
.
commit
|
commitdiff
|
tree
2020-07-31
Mark Ab
r
aha
m
Rele
a
se
c
onfigs were u
s
ing
a wrong bui
l
d ty
p
e
commit
|
commitdiff
|
tree
2020-07-31
Mark Abraha
m
Release configs were us
i
n
g a wrong
b
uild type
commit
|
commitdiff
|
tree
2020-07-27
Mark A
b
raham
F
ix
warnings in r
e
l
e
ase b
u
ilds
commit
|
commitdiff
|
tree
2020-07-27
Mark Abra
h
am
Fix
RDTSCP handling
commit
|
commitdiff
|
tree
2020-07-20
M
agnus Lundborg
Tw
o
sets of coefficients
f
or Coulo
m
b FEP
PME on GPU
commit
|
commitdiff
|
tree
2020-07-18
Pascal Merz
Foll
o
w up to "Separate Sta
t
ePro
p
a
gatorDa
t
a
element
.
.
.
commit
|
commitdiff
|
tree
2020-07-15
A
l
e
xey Shvetso
v
Allow to compil
e
templa
t
e wit
h
gmx-lagacyapi enabled
commit
|
commitdiff
|
tree
2020-07-14
P
asca
l
Merz
S
e
parate energy dat
a
and elem
e
nt
commit
|
commitdiff
|
tree
2020-07-11
M
.
Eric Irrg
a
ng
F
ix libg
r
o
m
acs
C
Make
target
ins
t
all syntax
.
commit
|
commitdiff
|
tree
2020-07-11
Chris
t
oph Junghan
s
cmake: export cxx standard
commit
|
commitdiff
|
tree
2020-07-01
Paul B
a
u
e
r
R
e
ve
r
t "Make everyth
i
n
g
run
on Gi
t
lab i
n
frast
r
uct
u
re
.
"
commit
|
commitdiff
|
tree
2020-06-27
M
.
Eri
c
I
r
rga
n
g
Add miss
i
ng ABI he
a
der
.
commit
|
commitdiff
|
tree
2020-06-26
ejjordan
Incr
e
ase BD u
l
p tolerance to avoid spurious test f
a
ilu
r
es
commit
|
commitdiff
|
tree
2020-06-24
Roland Schulz
Fix OpenCL insta
l
l
commit
|
commitdiff
|
tree
2020-06-24
Artem
Z
h
muro
v
Fix m
i
nor nit-
p
icks
commit
|
commitdiff
|
tree
2020-06-23
M
a
rk Abraham
W
I
P: F
i
nish remo
v
i
n
g
compile_cpp_
a
s_cuda
commit
|
commitdiff
|
tree
2020-06-22
Artem Zhmurov
R
emov
e
Device
S
tream
in
c
lude
f
rom GPU tr
a
its
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric
I
rrgan
g
I
m
prove usage of P
y
tho
n
logging module
.
commit
|
commitdiff
|
tree
2020-06-08
A
rtem Zhmurov
Move co
n
strain
t
s
related logic to constra
i
nts fi
l
e
commit
|
commitdiff
|
tree
2020-06-08
Kevin Boyd
Repl
a
ce n
b
nxn
_
buffe
r
_f
l
ags
_
t wit
h
vecto
r
commit
|
commitdiff
|
tree
2020-05-29
A
r
tem
Z
h
m
urov
U
n
ify i
n
it
i
ali
z
a
t
ion of GPU and CP
U
SETTLE
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eric I
r
rgang
No
r
m
ali
z
e
g
mxapi relate
d
release-2020
jo
b
logi
c
.
commit
|
commitdiff
|
tree
2020-05-25
Erik Lindahl
Fix warn
i
n
gs on llvm 11
c
ompilers
commit
|
commitdiff
|
tree
next