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Separate job script files for gmxapi package versions.
2020-12-04
M
.
E
r
ic
Irrgang
Separa
t
e job script f
i
l
e
s for gmxapi
p
ackage v
e
rsions
.
commit
|
commitdiff
|
tree
2020-12-03
M
.
E
ric Irrgan
g
I
m
prove gmxapi
C++ t
e
st cove
r
age for failed mdrun
.
commit
|
commitdiff
|
tree
2020-11-24
Paul Bauer
Fix gmx h2order -d option
commit
|
commitdiff
|
tree
2020-11-17
M
.
E
r
ic Irrgan
g
Sep
a
r
a
te the
testutils
module
.
commit
|
commitdiff
|
tree
2020-11-12
M
.
Eric Ir
r
gang
Provide common library headers thro
u
g
h
new CMake
t
arget
.
commit
|
commitdiff
|
tree
2020-11-11
Andrey Alekse
e
nko
Make eelType and evdwType scoped en
u
ms, + clean
u
p
commit
|
commitdiff
|
tree
2020-11-10
Andrey Alekseenko
Fix "GM
X
_CUD
A
|OCL_NB_EWALD_TWINCUT is d
i
sab
l
ing
t
win
.
.
.
commit
|
commitdiff
|
tree
2020-11-09
Paul Bauer
Use images fr
o
m GitL
a
b
docker
reposit
o
r
y
commit
|
commitdiff
|
tree
2020-11-09
Andrey A
l
ekseenko
F
i
x intemi
t
te
n
t MdrunIOT
e
sts segf
a
ult
commit
|
commitdiff
|
tree
2020-11-05
Be
r
k Hess
Copy position
restraint para
m
eter
s
with
M
TS
commit
|
commitdiff
|
tree
2020-11-04
Mark Abraham
Fix use
of c
o
nfig
.
h in halo exchange
t
ests
commit
|
commitdiff
|
tree
2020-11-03
Alan Gray
Add mo
r
e halo exchange unit
t
es
t
varia
t
ions
commit
|
commitdiff
|
tree
2020-11-03
Szilárd Páll
Add m
i
ss
i
ng
w
a
l
l
cycl
e
_sto
p
commit
|
commitdiff
|
tree
2020-11-03
Magnus Lundborg
Remov
e
TOD
O
regar
d
ing A
W
H
cover th
r
e
s
hold a
l
ong
l
ambda
.
.
.
commit
|
commitdiff
|
tree
2020-10-30
Pa
u
l Bauer
Fix build issues with
Cl
a
ng
C
UDA
commit
|
commitdiff
|
tree
2020-10-27
Szilárd P
á
ll
F
i
x c
l
ang-tidy v10 warnigns in OpenCL ke
r
nels
commit
|
commitdiff
|
tree
2020-10-23
M
ark Ab
r
a
ham
Me
r
g
e
b
r
anch
r
elease-2021
commit
|
commitdiff
|
tree
2020-10-22
Artem
Zhmurov
Intro
d
uce int
e
rmedia
t
e variable
s
o that c
o
mpiler will
.
.
.
commit
|
commitdiff
|
tree
2020-10-22
Mark Abraham
C
o
mpile host code with
c++14 where needed
commit
|
commitdiff
|
tree
2020-10-22
Chris
t
ian Bl
a
u
Change o
u
tdated re
m
dine
r
eference
s
to g
i
tlab
commit
|
commitdiff
|
tree
2020-10-22
Sz
i
lárd Pá
l
l
Add missing G
P
U for
c
e r
e
ductio
n
cycle count
i
ng
commit
|
commitdiff
|
tree
2020-10-21
Mar
k
Abraham
Fix
C
++
l
anguage
f
lag propa
g
ation
to nv
c
c
commit
|
commitdiff
|
tree
2020-10-18
Paul
Bauer
Enable MSVC and MacOSX t
e
sting on Githu
b
commit
|
commitdiff
|
tree
2020-10-14
Mark Abraham
Fix compilation with MSVC
commit
|
commitdiff
|
tree
2020-10-14
M
a
rk Abra
h
am
Fix string
interpolatio
n
error
commit
|
commitdiff
|
tree
2020-10-12
Gilles G
o
u
a
illard
e
t
Fix nb
l
ib flags
commit
|
commitdiff
|
tree
2020-10-12
Art
e
m
Z
hm
u
rov
F
ix the seeding of PRNG
w
hen it
is used instead of
R
G
commit
|
commitdiff
|
tree
2020-10-09
Magnus Lundborg
AWH: Remove random te
r
m from
F
E
P tests
commit
|
commitdiff
|
tree
2020-10-08
M
.
Eric I
r
rgang
Clarify the GMX_BU
I
LD_MDRUN_ON
L
Y
full testing instructions
.
commit
|
commitdiff
|
tree
2020-10-08
A
ndrey Ale
k
seenko
Ac
t
ivate SYCL build on CI
commit
|
commitdiff
|
tree
2020-10-07
Mark Abraham
Upda
t
e
t
o oneAPI beta09
commit
|
commitdiff
|
tree
2020-10-07
Andre
y
Alek
s
eenko
Make LeapFr
o
gGpu l
e
ss
t
ied to
C
UDA
commit
|
commitdiff
|
tree
2020-10-02
Al
a
n Gr
a
y
Use
wor
k
load data struc
t
ures for G
P
U halo exchange
.
.
.
commit
|
commitdiff
|
tree
2020-10-01
P
a
ul Bauer
Br
e
ak up MPI t
e
st
s
commit
|
commitdiff
|
tree
2020-09-30
Paul Bau
e
r
Ad
d
new G
R
OMAC
S
lo
g
o
and u
s
e it in
t
he m
a
nua
l
.
commit
|
commitdiff
|
tree
2020-09-29
Pascal Mer
z
Fix
bug resetting mdatoms masses to lambda=0 st
a
te
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irr
g
ang
Clar
i
ficat
i
ons
f
or ResourceAssignment interface
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irrgang
Support Res
o
u
rceAssignmen
t
interface for tMPI library
.
.
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irrga
n
g
A
l
l
o
w MPI-enab
l
ed clients to provide the l
i
brary c
o
m
m
un
i
ca
t
or
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irrg
a
ng
Use MpiContextManager
t
o provid
e
MPI communicator
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irrgang
Re
l
o
c
ate M
p
iContextM
a
nager
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irrgang
Interface
updates allowing client
t
o provide
MPI
c
ommunicator
.
commit
|
commitdiff
|
tree
2020-09-28
Mark Ab
r
aham
Fix check for
B
it
S
canR
e
vers
e
64
commit
|
commitdiff
|
tree
2020-09-28
B
e
r
k H
e
s
s
Fix disp
e
r
s
ion correction
t
ab
l
e generation
commit
|
commitdiff
|
tree
2020-09-25
Andrey Alek
s
eenko
Fix #3668
commit
|
commitdiff
|
tree
2020-09-25
P
a
scal Merz
Replac
e
F
r
amesToCompare
e
nu
m
by Ma
x
NumFrames
commit
|
commitdiff
|
tree
2020-09-25
M
a
rk Abraham
Ensure the modular simulator
r
un
s
only
whe
n
it shoul
d
commit
|
commitdiff
|
tree
2020-09-24
S
z
ilárd P
á
ll
Impro
v
e
O
p
enCL log/error reporting
commit
|
commitdiff
|
tree
2020-09-23
Andrey A
l
ekseenko
Fix false-positiv
e
s
in checkDevi
c
eB
u
ffer for
O
penCL
commit
|
commitdiff
|
tree
2020-09-23
Pascal Merz
Implement Ber
e
nd
s
en th
e
rmost
a
t fo
r
modu
l
ar
simulator
commit
|
commitdiff
|
tree
2020-09-22
Mark Abrah
a
m
Split mdrun-t
e
st
commit
|
commitdiff
|
tree
2020-09-22
And
r
e
y A
l
ekseenko
Draft: F
i
x
co
m
pi
l
ation
commit
|
commitdiff
|
tree
2020-09-21
Pau
l
Bau
e
r
Fix script building
all CI containers and add gcov
r
commit
|
commitdiff
|
tree
2020-09-21
Arte
m
Zhmurov
Move the message to
the deprEca
t
i
on-pol
i
c
y
file
commit
|
commitdiff
|
tree
2020-09-18
Pasca
l
Merz
Ref
a
ctor
v-rescale thermostat to allow for other algorithms
commit
|
commitdiff
|
tree
2020-09-18
M
.
Eric Irrgan
g
Improv
e
naming
and docs
.
commit
|
commitdiff
|
tree
2020-09-17
Berk Hess
Move
b
Nonbonded fla
g
from
t
_forcerec to Simu
l
ationWorkload
commit
|
commitdiff
|
tree
2020-09-17
Gilles Goua
i
llardet
har
d
w
a
re: on
l
y check RD
T
SCP on x86 platforms
commit
|
commitdiff
|
tree
2020-09-15
Berk Hess
Fix
t
ask assignment w
i
th mult
i
run
s
commit
|
commitdiff
|
tree
2020-09-14
A
rtem Zh
m
u
rov
Us
e
common device
conte
x
t heade
r
for OpenCL
commit
|
commitdiff
|
tree
2020-09-12
Mark Ab
r
aham
Fix G
P
U
d
evice
info b
r
oa
d
cast w
i
th MPI
commit
|
commitdiff
|
tree
2020-09-11
Paul Bauer
Force
us
e
of Python3 in Dox
y
gen CMake
F
iles
commit
|
commitdiff
|
tree
2020-09-07
P
a
ul
Bauer
Fix
o
utput strin
g
f
o
r GPU suppor
t
commit
|
commitdiff
|
tree
2020-09-03
Alan G
r
ay
Fix bug i
n
Lincs GPU se
t
up
commit
|
commitdiff
|
tree
2020-08-28
Ber
k
Hess
A
d
d SIMD version of harmo
n
ic
bonds
commit
|
commitdiff
|
tree
2020-08-17
Mark Abrah
a
m
Allow
s
impler us
e
of scripted container build
s
commit
|
commitdiff
|
tree
2020-08-17
M
a
rk Abraha
m
S
upp
o
r
t
o
n
eAPI in
g
itl
a
b CI
commit
|
commitdiff
|
tree
2020-08-17
Pau
l
Bauer
Red
u
ce artifact size
commit
|
commitdiff
|
tree
2020-08-14
Berk Hess
Add
S
I
MD b
o
nded t
e
sts a
n
d
im
p
ro
v
e S
I
MD angles()
commit
|
commitdiff
|
tree
2020-08-13
Erik Li
n
dahl
C
Make SY
C
L &
I
nt
e
l OpenMP
handling
commit
|
commitdiff
|
tree
2020-08-12
Mark A
b
r
aham
Revert
to CUD
A
10
i
mage for
C
I
commit
|
commitdiff
|
tree
2020-08-12
Berk He
s
s
F
ix vi
r
tua
l
site vsiten index
i
ng bug
commit
|
commitdiff
|
tree
2020-08-07
Christian Blau
Fixed th
e
mis-fix
commit
|
commitdiff
|
tree
2020-08-06
Mark Ab
r
aham
Keep
all
the infra and the u
s
er ha
p
py
commit
|
commitdiff
|
tree
2020-08-04
Erik Lindahl
Si
m
plified uniform GPU selection in CMake
commit
|
commitdiff
|
tree
2020-08-04
Ala
n
Gray
Fix
c
o
m
pi
l
ation issue:
p
ass variab
l
e of e
x
pected
t
ype
.
.
.
commit
|
commitdiff
|
tree
2020-07-31
M
a
rk Abrah
a
m
Re
l
ease configs
w
ere u
s
ing a
w
r
o
ng bu
i
ld
t
yp
e
commit
|
commitdiff
|
tree
2020-07-31
Mark A
b
raham
Release
confi
g
s w
e
re usin
g
a wrong
b
uild type
commit
|
commitdiff
|
tree
2020-07-27
M
a
rk Abraha
m
Fix warnings i
n
re
l
eas
e
build
s
commit
|
commitdiff
|
tree
2020-07-27
M
a
rk Abra
h
am
F
i
x RDTSCP ha
n
d
l
ing
commit
|
commitdiff
|
tree
2020-07-20
M
a
gnus Lundborg
Two
s
ets of coef
f
icients for Coulomb FEP PME o
n
GPU
commit
|
commitdiff
|
tree
2020-07-18
P
ascal Merz
Follow u
p
to "
S
eparate StatePropa
g
ato
r
D
ata element
.
.
.
commit
|
commitdiff
|
tree
2020-07-15
A
l
exey
Shvetsov
Allow
to compil
e
template with gm
x
-lagacyapi e
n
ab
l
e
d
commit
|
commitdiff
|
tree
2020-07-14
Pas
c
al Merz
S
e
par
a
te energy data and element
commit
|
commitdiff
|
tree
2020-07-11
M
.
Eric Irrgang
F
ix l
i
bg
r
o
macs C
M
ake target instal
l
syntax
.
commit
|
commitdiff
|
tree
2020-07-11
Chr
i
stoph Junghans
c
m
a
k
e
: export c
x
x stand
a
rd
commit
|
commitdiff
|
tree
2020-07-01
Paul Bauer
Revert "Make everyt
h
ing run on Git
l
a
b
infrastru
c
tur
e
.
"
commit
|
commitdiff
|
tree
2020-06-27
M
.
Eric
Irrg
a
ng
Add
m
issing ABI heade
r
.
commit
|
commitdiff
|
tree
2020-06-26
ejjordan
Increase BD ulp tolerance
t
o
av
o
i
d sp
u
r
i
o
us test failures
commit
|
commitdiff
|
tree
2020-06-24
Roland
Sc
h
ulz
Fi
x
OpenCL insta
l
l
commit
|
commitdiff
|
tree
2020-06-24
Art
e
m
Z
hmurov
Fix minor nit-pic
k
s
commit
|
commitdiff
|
tree
2020-06-23
Mar
k
Abraham
WIP: Fini
s
h rem
o
ving compile_c
p
p
_
as_cuda
commit
|
commitdiff
|
tree
2020-06-22
A
r
tem Zhmurov
Rem
o
ve DeviceS
t
ream
i
nclude fro
m
GPU traits
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric
Irrgang
I
m
p
r
o
ve usa
g
e
of Pytho
n
loggin
g
mo
d
ule
.
commit
|
commitdiff
|
tree
2020-06-08
Art
e
m
Zhmurov
Move
c
o
n
stra
i
nts related lo
g
i
c
t
o
constraints f
i
le
commit
|
commitdiff
|
tree
2020-06-08
K
evin Boyd
Re
p
lace nb
n
xn_buffer
_
flags_t with vector
commit
|
commitdiff
|
tree
2020-05-29
Arte
m
Z
hmurov
Unify
init
i
alization of GPU a
n
d
CPU S
E
TTL
E
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eric
I
rrgang
Normalize gmxa
p
i related rel
e
a
se-
2
020 job
logic
.
commit
|
commitdiff
|
tree
2020-05-25
Erik Lind
a
hl
Fix warnings
on
llv
m
1
1 comp
i
lers
commit
|
commitdiff
|
tree
2020-05-25
Paul
Bauer
Fix awk er
r
or in cla
n
g-tidy
s
cript
commit
|
commitdiff
|
tree
next