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
Fix gmx h2order -d option
2020-11-24
Paul Ba
u
er
Fix g
m
x
h2or
d
er -d option
commit
|
commitdiff
|
tree
2020-10-22
C
h
rist
i
an Blau
C
hange outdated remdin
e
refer
e
nces to gitlab
commit
|
commitdiff
|
tree
2020-09-28
Mark Abraham
Fix
c
heck for BitScanReverse64
commit
|
commitdiff
|
tree
2020-09-28
Berk He
s
s
Fix dispe
r
sio
n
correct
i
on ta
b
le generation
commit
|
commitdiff
|
tree
2020-09-17
Gilles Gouailla
r
det
hardwa
r
e: o
n
l
y ch
e
c
k
RDTS
C
P on x86 pl
a
t
forms
commit
|
commitdiff
|
tree
2020-09-03
Ala
n
G
r
ay
Fix bug
in Lincs GP
U
setup
commit
|
commitdiff
|
tree
2020-08-07
Christian B
l
au
F
ix
e
d
the mis-fix
commit
|
commitdiff
|
tree
2020-07-31
Mar
k
A
b
r
a
ha
m
Re
l
e
a
se configs were using a wron
g
bui
l
d type
commit
|
commitdiff
|
tree
2020-07-15
Alexey Shvetsov
Allow
t
o
compile t
e
mplate with gmx-lagac
y
a
pi enabled
commit
|
commitdiff
|
tree
2020-07-11
M
.
Eric Irrgang
Fix libg
r
omacs CMake
t
arget
i
nstall
s
yntax
.
commit
|
commitdiff
|
tree
2020-05-24
M
.
Eric Irrgang
Enable MPI ens
e
mble testing
for gmxapi
.
commit
|
commitdiff
|
tree
2020-05-04
Pau
l
Bauer
Fix cmake error: M
i
xed
styl
e
s
o
f
target_link_libraries
.
.
.
commit
|
commitdiff
|
tree
2020-04-28
Roland Schulz
Ad
d
cla
n
g WA
commit
|
commitdiff
|
tree
2020-04-28
Rolan
d
S
c
h
ulz
Fix MSVC 201
9
test fa
i
lures
commit
|
commitdiff
|
tree
2020-04-27
Artem
Z
hm
u
r
ov
Fix
t
he
r
emoval
o
f COM velocity in case of GPU up
d
ate
commit
|
commitdiff
|
tree
2020-04-27
Pa
u
l
B
auer
Fix
segmentat
i
on fault in do_dssp
commit
|
commitdiff
|
tree
2020-04-25
Ma
r
k Abraham
Move configurat
i
on of global he
a
de
r
s
commit
|
commitdiff
|
tree
2020-04-25
Paul
B
a
uer
Fi
x
copyright
h
e
ader
commit
|
commitdiff
|
tree
2020-04-25
R
o
land Schulz
Fix MSVC 2019 warnings
commit
|
commitdiff
|
tree
2020-03-30
Mark Abraham
Set buffers a
p
propriately so
.
xpm files
c
an be
read
.
commit
|
commitdiff
|
tree
2020-03-17
Be
r
k Hess
Disable Ewald
d
ipole corr
e
c
t
io
n
withou
t
DD
commit
|
commitdiff
|
tree
2020-03-02
Berk
H
ess
Fix
c
e
nter of mass
m
otion
removal with frozen atoms
commit
|
commitdiff
|
tree
2020-03-02
Artem
Z
hmurov
Update the
m
essage on whethe
r
u
pd
a
te and
constraint
s
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Remove frozen
a
toms
from
VCM g
r
oup
s
commit
|
commitdiff
|
tree
2020-02-27
P
a
scal Merz
L
oosen gmxapi
s
t
o
psignaler test
commit
|
commitdiff
|
tree
2020-02-27
Pascal Me
r
z
Extract and expose function to determi
n
e
w
h
et
h
e
r
molecu
l
es
.
.
.
commit
|
commitdiff
|
tree
2020-02-26
S
zilárd Páll
Remove
o
utdat
e
d PM
E
-G
P
U limit
a
tion in user g
u
ide
commit
|
commitdiff
|
tree
2020-02-25
Magnus Lu
n
dbo
r
g
F
ix out of sync checkpoint f
i
les in simulations
s
hari
n
g
.
.
.
commit
|
commitdiff
|
tree
2020-02-24
Pau
l
Bauer
Fix clang-6 image tem
p
late
commit
|
commitdiff
|
tree
2020-01-29
Paul Bauer
Workaround for
G
itlab ar
c
hi
v
e size
commit
|
commitdiff
|
tree
2020-01-17
Pau
l
Bauer
Fix bad
l
ink
i
n develo
p
er do
c
s
commit
|
commitdiff
|
tree
2020-01-17
Be
r
k
H
ess
Add chec
k
f
o
r s
h
ells and GPU u
p
date
commit
|
commitdiff
|
tree
2020-01-13
Paul Bauer
Revert "E
x
clude build-system
f
i
les fr
o
m
C
P
a
ck
"
commit
|
commitdiff
|
tree
2020-01-13
Chr
i
stop
h
Junghans
gmxM
a
nageMPI
.
cmake: co
n
vert MPI FLAGS to lists
commit
|
commitdiff
|
tree
2020-01-03
M
.
E
ri
c
Irr
g
ang
Remov
e
transiti
o
nal
links for
o
nli
n
e gmxapi Pyt
h
on
.
.
.
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
GROMACS 20
2
0 release
commit
|
commitdiff
|
tree
2020-01-01
Erik Li
n
d
a
hl
Add link
t
o paper e
x
pla
i
ning G
R
OMO
S
tw
i
n-range is
s
ues
.
commit
|
commitdiff
|
tree
2019-12-31
Mark Abraham
Avoid
386 O3 codegen
bug even more
commit
|
commitdiff
|
tree
2019-12-31
Arte
m
Zhmuro
v
Inform user why forcing GPU
u
p
date is not possible
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmurov
Ad
d
descri
p
ti
o
n of
G
MX_FORC
E
_
U
P
DATE_DEFAULT_GPU dev
.
.
.
commit
|
commitdiff
|
tree
2019-12-31
Art
e
m Zhmurov
Fix gpuupdate matrix
commit
|
commitdiff
|
tree
2019-12-28
Art
e
m Zhmu
r
ov
Change the behavior of the GPU update UI
commit
|
commitdiff
|
tree
2019-12-28
Ma
r
k Abraham
Merge "Mer
g
e origi
n
/rele
a
se-2019
into
release-20
2
0
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Paul
Baue
r
Remove
m
embed fro
m
featur
e
s
commit
|
commitdiff
|
tree
2019-12-20
Szilárd Páll
Enable buffer ops when GMX_GPU_DD
_
CO
M
MS is set
commit
|
commitdiff
|
tree
2019-12-19
Paul Bauer
Fix regr
e
ssi
o
n
t
e
s
t
s fail
i
n
g with ctest
commit
|
commitdiff
|
tree
2019-12-18
Paul
B
a
u
er
Ignore
bu
i
ld
host fo
r
CI b
u
i
lds
commit
|
commitdiff
|
tree
2019-12-17
Mark
A
br
a
ham
Fix t
h
at t
e
sts int
e
nded
f
or mu
l
tip
l
e
r
ank
s
ru
n
that wa
y
commit
|
commitdiff
|
tree
2019-12-16
Szilárd Pá
l
l
Fix the G
P
U
bonded str
e
am with 1 P
P
+ 1 PME rank
commit
|
commitdiff
|
tree
2019-12-15
Christian Blau
Fix densi
t
yfitti
n
g st
a
l
l
ing and e
n
ergies
commit
|
commitdiff
|
tree
2019-12-14
Mark
Abra
h
am
Si
m
p
l
ify
g
mxapi
RPATH handling
commit
|
commitdiff
|
tree
2019-12-12
Arte
m
Zhmuro
v
Allow
u
s
i
ng GPU u
p
d
ate w
i
th D
D
and
update groups
commit
|
commitdiff
|
tree
2019-12-11
Mark Ab
r
aham
Document DOM
A
I
NDE
C
OMP(cr) c
o
rr
e
ctl
y
commit
|
commitdiff
|
tree
2019-12-04
Mark Abraham
A
d
ded OpenCL build t
o
release
mat
r
i
x
commit
|
commitdiff
|
tree
2019-12-04
Mark Abraham
Remov
e
d unnece
s
sa
r
y link_direct
o
ries
command for gtes
t
commit
|
commitdiff
|
tree
2019-11-29
P
aul Baue
r
Fix build error without thread or regular mpi
commit
|
commitdiff
|
tree
2019-11-29
Ma
r
k
A
braham
Merge
bra
n
ch
r
e
lea
s
e-2
0
1
9 i
n
to release-2020
commit
|
commitdiff
|
tree
2019-11-29
Artem Zhmurov
Rename som
e
varia
b
les in GPU
U
p
date
commit
|
commitdiff
|
tree
2019-11-28
Pa
u
l Bauer
C
heck for using correct hwloc headers and runtime
commit
|
commitdiff
|
tree
2019-11-28
Artem Zhmu
r
o
v
Clear device force buffer
i
f
it was realloca
t
e
d
commit
|
commitdiff
|
tree
2019-11-27
Ar
t
e
m
Zhm
u
rov
Add
m
et
h
od for coordinates scaling into GPU
u
pdate
.
.
.
commit
|
commitdiff
|
tree
2019-11-27
M
.
Eric Irrgang
A
dd
gmxapi_extens
i
on tests to 'te
s
ts' target
.
commit
|
commitdiff
|
tree
2019-11-27
A
lan Gr
a
y
E
v
ent
-
based D
e
pe
n
dency for GPU
F
orce Halo Excha
n
ge
commit
|
commitdiff
|
tree
2019-11-26
Mark Abr
a
ham
Improve hand
l
ing of
task-assi
g
n
m
ent excep
t
ions
commit
|
commitdiff
|
tree
2019-11-25
Al
a
n Gra
y
Fi
x
race
cond
i
tion in GPU
X
h
a
lo exchange with GPU
.
.
.
commit
|
commitdiff
|
tree
2019-11-24
Chris
t
ian
B
l
a
u
InMemorySeria
l
izer with endianess
s
wap
.
commit
|
commitdiff
|
tree
2019-11-21
Mark Abraham
N
e
w cool
quote
commit
|
commitdiff
|
tree
2019-11-20
Artem
Z
hmu
r
ov
Add D2H copies fo
r
the checkpointing
commit
|
commitdiff
|
tree
2019-11-20
A
r
tem Zh
m
urov
Move the
copy
of the
v
elocities for the output closer
.
.
.
commit
|
commitdiff
|
tree
2019-11-20
Berk Hess
Quiet pdb2gmx and use
g
m
x
_fatal
commit
|
commitdiff
|
tree
2019-11-20
M
.
Eric Irrgang
Remove stub conten
t
from g
m
xapi docs
.
commit
|
commitdiff
|
tree
2019-11-16
Mark
Abraham
R
elaxed listed
forces
test tolerances
commit
|
commitdiff
|
tree
2019-11-06
Berk H
e
ss
D
e
precat
e
d sc-
r
-power
=
4
8
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
A
d
d bu
i
ld
f
o
r clang-format
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
S
plit up sour
c
e
co
d
e formatting
scripts
commit
|
commitdiff
|
tree
2019-11-04
Te
e
mu Murtola
U
pdate clang
-
format config
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric Irr
g
ang
Improve
u
niformity of OS X CMake
co
n
figuration
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric Irrgang
Restore C
M
ake
c
o
nvenience tar
g
e
t
s for
sa
m
p
le_re
s
train
t
.
commit
|
commitdiff
|
tree
2019-10-31
Alan G
r
ay
R
e
move dead co
d
e for nbnxm H2
D
coord
i
nat
e
copy even
t
commit
|
commitdiff
|
tree
2019-10-31
Ala
n
Gr
a
y
Bug fix for event passed to GPU comm feature
s
commit
|
commitdiff
|
tree
2019-10-31
P
a
scal Merz
Check for con
t
radicting envir
o
n
m
ent variables (modular
.
.
.
commit
|
commitdiff
|
tree
2019-10-31
Mark Abraham
Tests for valid periodic actions
commit
|
commitdiff
|
tree
2019-10-29
M
.
Eric Irrgang
D
i
sable its tests when sample_restraint is
n
ot the
.
.
.
commit
|
commitdiff
|
tree
2019-10-29
M
.
Eric Irrgang
Decrease t
h
e
maximum allowe
d
Python v
e
rs
i
on for gm
x
api
.
commit
|
commitdiff
|
tree
2019-10-29
Artem Z
h
murov
Disabl
e
GPU update whe
n
c
o
or
d
inates s
w
appin
g
is e
n
abled
commit
|
commitdiff
|
tree
2019-10-24
Berk
H
ess
Ad
d
bool
useDomainDec
o
mposition i
n
mdru
n
ne
r
commit
|
commitdiff
|
tree
2019-10-24
Berk
He
s
s
Add gmx_mt
o
p_
i
nteraction_
c
ount()
commit
|
commitdiff
|
tree
2019-10-23
ejj
o
rdan
Ma
k
e t_nextnb
an impleme
n
t
a
tion
detail
commit
|
commitdiff
|
tree
2019-10-23
P
ascal Merz
Correct
for s
k
ewed bo
x
before domain
decomposition
.
.
.
commit
|
commitdiff
|
tree
2019-10-23
Alan Gray
Enab
l
e GP
U
Peer
A
ccess in GPU Utilities
commit
|
commitdiff
|
tree
2019-10-22
ejjordan
Remove unused functions
f
rom gmxpreprocess
commit
|
commitdiff
|
tree
2019-10-22
Berk Hess
R
equire
-
e
i
for
esse
n
tial
dynamics
commit
|
commitdiff
|
tree
2019-10-22
e
j
jord
a
n
Remove un
u
sed function generate_e
x
cls and mak
e
clean_excls
.
.
.
commit
|
commitdiff
|
tree
2019-10-15
B
e
rk Hess
C
onst
correc
t
ness f
o
r g
e
nhydro
commit
|
commitdiff
|
tree
2019-10-15
P
aul B
a
uer
F
i
x
b
u
g
in preproc
e
ssing
commit
|
commitdiff
|
tree
2019-10-14
M
.
E
r
ic Ir
r
gang
Fix logic
error in gmxapi
.
vers
i
on
.
ap
i
_
i
s_at_least()
.
commit
|
commitdiff
|
tree
2019-10-13
Mark Abraham
Ensur
e
environment
v
ariable
u
s
e does not g
i
ve war
n
in
g
s
commit
|
commitdiff
|
tree
2019-10-12
Berk H
e
ss
Add
c
lass FixedCapacity
V
ector
commit
|
commitdiff
|
tree
2019-10-12
Artem Zhmurov
C
ent
r
alize manag
e
ment
o
f coordin
a
tes r
e
ady on GPU
e
vent
commit
|
commitdiff
|
tree
2019-10-08
Prashanth K
a
nduri
F
u
sed
t
wo if bran
c
hes
w
i
t
h the
same co
n
d
i
tional
commit
|
commitdiff
|
tree
next