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Fix warnings with clang 9
2020-04-21
M
ark
A
br
a
h
a
m
F
i
x war
n
ings with clang 9
commit
|
commitdiff
|
tree
2020-04-20
Artem Zhmurov
Fix the number of st
e
ps
c
heck when c
h
eckpoint
i
s loaded
commit
|
commitdiff
|
tree
2020-04-20
Paul B
a
uer
Make te
s
t
s
che
c
k code for warnings
same a
s
th
e
ma
i
n
.
.
.
commit
|
commitdiff
|
tree
2020-04-16
Artem Zhmurov
Unify CUDA and Ope
n
CL looku
p
-table creation
commit
|
commitdiff
|
tree
2020-04-14
Pa
s
cal Merz
Make bo
n
ded interaction chec
k
ing more ro
b
ust (m
o
dular
.
.
.
commit
|
commitdiff
|
tree
2020-04-13
Mark
Abraha
m
Fix w
a
rni
n
gs for no-mpi build
commit
|
commitdiff
|
tree
2020-04-12
Mark
A
braham
Removed u
n
use
d
variable in force
table generation
commit
|
commitdiff
|
tree
2020-04-11
Paul Ba
u
er
Add Image for GCC 7
and AMD
O
penC
L
commit
|
commitdiff
|
tree
2020-04-07
Mark Abraham
Replace EnumOption with EnumerationArrayOpt
i
on
commit
|
commitdiff
|
tree
2020-04-07
M
.
Eric Irrgang
P
r
e
p
are Pytho
n
env
i
ronment
s
for Git
L
ab CI pipe
l
ine
.
commit
|
commitdiff
|
tree
2020-04-07
Pascal Merz
M
ake global t
o
pology
c
onsta
n
t
i
n
ene
r
g
y
Ou
t
put
.
printAnne
a
ling
.
.
.
commit
|
commitdiff
|
tree
2020-04-06
Be
r
k
H
e
s
s
Move for
c
e buffer resizing t
o
mdsetup
commit
|
commitdiff
|
tree
2020-04-06
P
a
s
c
a
l
Merz
Make
bonded interaction checki
n
g more rob
u
st (modular
.
.
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric Ir
r
g
an
g
Improve
g
mxapi Python p
a
cka
g
e
d
epe
n
d
e
ncy resolution
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Er
i
c Irrgang
Prun
e
cha
n
ge-management
.
r
st a
n
d
upda
t
e
l
inks
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric Irrgang
Prep
a
re Python en
v
i
r
onments f
o
r GitLab C
I
pipeline
.
commit
|
commitdiff
|
tree
2020-03-30
M
.
Eric Irrgan
g
Require Py
t
ho
n
3
.
6
.
commit
|
commitdiff
|
tree
2020-03-23
A
r
tem
Z
hmurov
Introduce Device
S
treamManager
commit
|
commitdiff
|
tree
2020-03-21
Paul
B
a
ue
r
Add
Documen
t
atio
n
bui
l
d to script
commit
|
commitdiff
|
tree
2020-03-19
P
a
ul Bauer
A
d
d s
c
ript
t
o generate CI Docker files
commit
|
commitdiff
|
tree
2020-03-19
Artem Zhmur
o
v
Pass
D
evi
c
eContext instead of GPU
runt
i
me
d
ata when
.
.
.
commit
|
commitdiff
|
tree
2020-03-18
M
.
E
ric I
r
rg
a
ng
Add stub Variables doc
u
mentation to GitLab
C
I doc
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
D
e
fine
an argp
a
rse parent
parser
for co
n
t
a
iner image
.
.
.
commit
|
commitdiff
|
tree
2020-03-14
Mark Abraha
m
Move
t
esting code to test directory
commit
|
commitdiff
|
tree
2020-03-12
Gille
s
Gouaillardet
grompp: fix the -ref <file> option
commit
|
commitdiff
|
tree
2020-03-10
Artem Zhmurov
Use init(
.
.
) fu
n
ction t
o
build
D
eviceC
o
nte
x
t
commit
|
commitdiff
|
tree
2020-03-07
B
e
rk Hess
Mak
e
sha
k
e
work wit
h
out
g
r
a
ph
commit
|
commitdiff
|
tree
2020-03-04
Mark Abraham
Improve
TPI handling
commit
|
commitdiff
|
tree
2020-03-02
Berk Hes
s
Fix
c
enter of ma
s
s motion rem
o
val wi
t
h
fr
o
zen atom
s
commit
|
commitdiff
|
tree
2020-03-02
A
r
tem Zhmurov
Upd
a
te th
e
message on
whether update an
d
constrai
n
ts
.
.
.
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Remove frozen a
t
om
s
from VCM groups
commit
|
commitdiff
|
tree
2020-02-27
Pasc
a
l
Merz
Loos
e
n gmxapi stopsi
g
n
a
ler test
commit
|
commitdiff
|
tree
2020-02-27
Pascal Merz
Ex
t
ract and expose
f
unction to d
e
t
ermine
wheth
e
r molecules
.
.
.
commit
|
commitdiff
|
tree
2020-02-26
S
zilárd Páll
Re
m
ove outdat
e
d PME-G
P
U l
i
mitation
in user guide
commit
|
commitdiff
|
tree
2020-02-25
M
a
gnus Lundborg
Fix out of s
y
nc checkpoint files in sim
u
lations sharing
.
.
.
commit
|
commitdiff
|
tree
2020-02-24
Paul B
a
u
er
Fix clang-6
i
mage template
commit
|
commitdiff
|
tree
2020-02-20
A
rtem Zhmu
r
ov
U
s
e
CUD
A
float3 vector type
inste
a
d of fvec in GPU
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
P
au
l
B
a
uer
Workaround for Git
l
ab archi
v
e
size
commit
|
commitdiff
|
tree
2020-01-29
Ma
g
nus
L
undborg
More SIM
D
prepa
r
ations in t
h
e FE cal
c
ulati
o
ns
commit
|
commitdiff
|
tree
2020-01-29
Paul Baue
r
Add
r
e
p
lacem
e
n
t f
o
r s
y
mbol table
commit
|
commitdiff
|
tree
2020-01-27
M
ark Abraha
m
R
e
move element
-
size
m
ember fields
commit
|
commitdiff
|
tree
2020-01-27
Mark
Abraham
Make NbnxnG
p
u class with constructor
commit
|
commitdiff
|
tree
2020-01-24
Szilárd Pá
l
l
Add target for off
l
i
n
e
PME Op
e
nCL compilation
commit
|
commitdiff
|
tree
2020-01-24
M
agnus
L
und
b
org
Removed SC RPowe
r
48 from FEP k
e
r
n
el
commit
|
commitdiff
|
tree
2020-01-17
Ma
r
k Abrah
a
m
Regulariz
e
nbnxm module do
x
y
g
en
commit
|
commitdiff
|
tree
2020-01-17
Paul Bau
e
r
Fix b
a
d link
i
n devel
o
per d
o
cs
commit
|
commitdiff
|
tree
2020-01-17
Berk
Hess
Add check for shells and GPU update
commit
|
commitdiff
|
tree
2020-01-13
P
aul Bauer
Rev
e
rt "Exclude build-
s
ystem fil
e
s from
C
Pack"
commit
|
commitdiff
|
tree
2020-01-13
Ch
r
is
t
oph Junghan
s
gmxMana
g
e
M
PI
.
cma
k
e: convert MPI FLAG
S
to lists
commit
|
commitdiff
|
tree
2020-01-09
Mark Abraham
Clean up ewald module internals
commit
|
commitdiff
|
tree
2020-01-09
Ma
r
k Abra
h
am
Split
l
ines with many copy
r
ight years
commit
|
commitdiff
|
tree
2020-01-03
M
.
Eric
Irrg
a
n
g
R
emove transitio
n
a
l links
f
o
r
online
gmxapi Pyt
h
on
.
.
.
commit
|
commitdiff
|
tree
2020-01-01
Paul
B
auer
GR
O
M
ACS 2020 release
commit
|
commitdiff
|
tree
2020-01-01
Erik Lind
a
hl
Add link to p
a
per e
x
plaini
n
g
G
ROMOS twin-range issu
e
s
.
commit
|
commitdiff
|
tree
2019-12-31
Mark Abraham
Avoid 386 O3 code
g
en bug even more
commit
|
commitdiff
|
tree
2019-12-31
Artem Zh
m
u
r
o
v
Inform user why forcing GP
U
update is n
o
t possible
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmur
o
v
Add
description of GMX_FORCE_UPDATE_DEFA
U
L
T_
G
PU
d
e
v
.
.
.
commit
|
commitdiff
|
tree
2019-12-31
A
r
t
em
Z
hmuro
v
Fix gpuupdate matri
x
commit
|
commitdiff
|
tree
2019-12-28
A
r
tem Zhmurov
C
h
an
g
e the
b
ehavior of t
h
e GPU update
UI
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
Merge
"Me
r
ge origin/releas
e
-2019
i
nto relea
s
e
-
202
0
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Remov
e
m
e
m
b
e
d
f
r
om fe
a
t
u
res
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
Remove suppo
r
t
for
ARMv7
commit
|
commitdiff
|
tree
2019-12-28
M
ark Abraham
St
o
p
t
esting A
R
Mv
7
commit
|
commitdiff
|
tree
2019-12-20
Szilárd Pá
l
l
En
a
ble bu
f
fer ops
w
he
n
GMX_GPU_D
D
_CO
M
M
S
is s
e
t
commit
|
commitdiff
|
tree
2019-12-19
P
a
ul Bauer
Fix
r
eg
r
essiont
e
sts
f
ailing with ct
e
s
t
commit
|
commitdiff
|
tree
2019-12-18
P
aul
B
auer
Ignore build host for CI bu
i
l
d
s
commit
|
commitdiff
|
tree
2019-12-17
Mark Ab
r
a
h
am
Fix
that tes
t
s intended for
multiple ranks ru
n
that way
commit
|
commitdiff
|
tree
2019-12-16
Szi
l
á
rd Páll
Fix the GPU
b
onded strea
m
with 1 P
P
+ 1 P
M
E rank
commit
|
commitdiff
|
tree
2019-12-16
B
erk Hes
s
Use ListOfLists in gmx_mtop_t and gmx_localto
p
_t
commit
|
commitdiff
|
tree
2019-12-15
Ch
r
istian Bl
a
u
Fix densityfitting stalling and ener
g
ies
commit
|
commitdiff
|
tree
2019-12-14
Mark A
b
rah
a
m
Simpl
i
fy gmxapi RPATH
h
andling
commit
|
commitdiff
|
tree
2019-12-12
Mark Abr
a
ham
M
e
rg
e
"Merg
e
b
r
anch 'ori
g
in/release-
2
020' into m
a
ster"
commit
|
commitdiff
|
tree
2019-12-12
Art
e
m Zhmurov
Allow u
s
ing
GPU
update with D
D
and update groups
commit
|
commitdiff
|
tree
2019-12-11
Mark
Abraham
D
o
c
u
ment DOMAINDECOMP(cr) correctly
commit
|
commitdiff
|
tree
2019-12-11
Paul Bau
e
r
Te
s
t p
a
rallel mpi only with
openmp
commit
|
commitdiff
|
tree
2019-12-04
Mark Abrah
a
m
Added OpenCL buil
d
t
o
re
l
ease m
a
trix
commit
|
commitdiff
|
tree
2019-12-04
Mark Abr
a
ham
Removed
u
n
neces
s
ary link_directories
command for gtest
commit
|
commitdiff
|
tree
2019-11-29
Paul Bauer
Fix
build error w
i
thout thread or regular
mpi
commit
|
commitdiff
|
tree
2019-11-29
Mark
Abraham
Merge branch re
l
ease-2019
i
nto r
e
leas
e
-2020
commit
|
commitdiff
|
tree
2019-11-29
Artem
Zhmurov
Rename some var
i
ables in
GPU Update
commit
|
commitdiff
|
tree
2019-11-28
P
a
u
l
B
a
uer
C
heck for using correct
hwloc headers
an
d
runtime
commit
|
commitdiff
|
tree
2019-11-28
A
rtem Zhmurov
C
lea
r
devic
e
force buffer if
it w
a
s
re
a
llocated
commit
|
commitdiff
|
tree
2019-11-27
Artem Zhmuro
v
Add method for
coordin
a
tes scaling into GP
U
up
d
ate
.
.
.
commit
|
commitdiff
|
tree
2019-11-27
M
.
Eric Irrgan
g
Add gmx
a
pi_ext
e
nsion tests
to 'tests' target
.
commit
|
commitdiff
|
tree
2019-11-27
Alan
G
ray
Even
t
-b
a
se
d
D
e
p
e
n
dency fo
r
G
PU
Forc
e
Halo Ex
c
hange
commit
|
commitdiff
|
tree
2019-11-26
Ma
r
k Abraha
m
Impro
v
e
h
andling o
f
task-assignment exceptions
commit
|
commitdiff
|
tree
2019-11-25
Alan Gray
Fix race condition
in
GPU X hal
o
exchange with GPU
.
.
.
commit
|
commitdiff
|
tree
2019-11-24
Chris
t
ian Blau
InMemorySerializer
w
ith e
n
dianess swap
.
commit
|
commitdiff
|
tree
2019-11-21
Mark Abraham
M
erge branch release-2020
commit
|
commitdiff
|
tree
2019-11-21
Ma
r
k Abra
h
am
New coo
l
qu
o
t
e
commit
|
commitdiff
|
tree
2019-11-20
A
rtem Zhm
u
rov
A
d
d
D2H copie
s
fo
r
th
e
ch
e
ckpointing
commit
|
commitdiff
|
tree
2019-11-20
Artem Zhmurov
Move the
copy of t
h
e vel
o
cities for
t
he output
closer
.
.
.
commit
|
commitdiff
|
tree
2019-11-20
Berk Hess
Quiet
p
d
b2
g
mx and us
e
g
mx_
f
at
a
l
commit
|
commitdiff
|
tree
2019-11-20
M
.
Eric Irrgang
R
emove stub
c
onte
n
t
f
rom
gmxap
i
docs
.
commit
|
commitdiff
|
tree
2019-11-16
M
a
r
k Abra
h
am
Re
l
axed listed forces test tolerance
s
commit
|
commitdiff
|
tree
2019-11-06
Berk Hess
Deprecated sc-
r
-
p
ower=48
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
Add bu
i
ld for
cl
a
ng-format
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
S
plit up source cod
e
fo
r
m
atting
sc
r
ipts
commit
|
commitdiff
|
tree
2019-11-04
Teemu Murt
o
la
U
p
date
clang-format confi
g
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric
I
rrgang
Improve uniformity of OS X CMake c
o
n
f
iguration
.
commit
|
commitdiff
|
tree
next