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Introduce PpForceWorkload
2018-11-22
M
a
rk Ab
r
a
ham
Intr
o
d
u
ce PpForc
e
Workload
commit
|
commitdiff
|
tree
2018-11-20
Mark Abraham
Pa
r
tial r
e
v
ert o
f
"Fi
x
i
n
efficie
n
t s
h
el
l
m
inimization
"
commit
|
commitdiff
|
tree
2018-11-19
Mark
A
braha
m
Fix inefficie
n
t shell mini
m
ization
commit
|
commitdiff
|
tree
2018-11-15
Mark A
b
r
a
ham
Fix
che
c
k
p
oint re
s
t
art of tpr wi
t
h
i
nf
i
nite step
c
ou
n
t
commit
|
commitdiff
|
tree
2018-11-15
Mark Abra
h
am
Relax arbitrary tole
r
an
c
e on rerun te
s
t
commit
|
commitdiff
|
tree
2018-11-14
Mark Abraham
Fix OpenCL mdrun from installed path
commit
|
commitdiff
|
tree
2018-11-14
Mar
k
Abraham
More
w
arning suppressions for QMMM code
commit
|
commitdiff
|
tree
2018-11-09
Mark Abr
a
ham
Disabled FPE ch
e
c
k
ing for non-relea
s
e builds
commit
|
commitdiff
|
tree
2018-11-08
Mark Abraham
Prag
m
a w
a
rnin
g
suppress
i
ns fo
r
icc+windows
commit
|
commitdiff
|
tree
2018-11-07
Mar
k
A
braham
Suppress
clang
w
arnings
abou
t
QMMM c
o
de
commit
|
commitdiff
|
tree
2018-11-05
Ma
r
k Ab
r
a
ham
M
a
ke PME OpenCL enabled o
n
ly for AMD devices
commit
|
commitdiff
|
tree
2018-11-05
M
a
rk Abraham
Re
m
ove source file w
i
th
n
o con
t
ent
commit
|
commitdiff
|
tree
2018-11-02
M
ark Abraham
Quiet un
u
sed variable
w
ar
n
ings
commit
|
commitdiff
|
tree
2018-11-01
Mark Abraham
S
t
op using hwloc o
n
old ARM sla
v
e
commit
|
commitdiff
|
tree
2018-11-01
Mark
Abraham
Di
s
a
b
le ccache by default
commit
|
commitdiff
|
tree
2018-10-30
Ma
r
k
Abraham
Improve ccach
e
i
m
plemen
t
ation
commit
|
commitdiff
|
tree
2018-10-30
Mark Abraham
Ren
a
me to GMX_OPENCL_N
B
_CLUSTER_SIZE
commit
|
commitdiff
|
tree
2018-10-30
Mark
A
br
a
ham
U
p
d
ates to docs for Ope
n
CL suppor
t
commit
|
commitdiff
|
tree
2018-10-26
M
ark
Abrah
a
m
Merge "Merge
branc
h
r
e
le
a
se-2
0
18 int
o
release-20
1
9
.
.
.
commit
|
commitdiff
|
tree
2018-10-26
Mark Abra
h
am
Merge br
a
nc
h
re
l
ease-20
1
8 i
n
to release-2019
commit
|
commitdiff
|
tree
2018-10-25
Mark A
b
raha
m
Intro
d
uce ArrayRefWithPa
d
d
i
ng
commit
|
commitdiff
|
tree
2018-10-16
Mark Abraham
Eliminated
t_ifunc
f
r
om t_
i
n
t
eraction_fu
n
c
tion
commit
|
commitdiff
|
tree
2018-10-16
Mark Abraham
T
a
sk
assignment for bond
e
d int
e
ractions
o
n
CUDA GPUs
commit
|
commitdiff
|
tree
2018-10-16
Mark Abraham
F
ix comp
i
l
er
i
ssues
commit
|
commitdiff
|
tree
2018-10-16
Mar
k
Abrah
a
m
R
e
moved s
u
pport for NVIDIA CC 2
.
x
device
s
(codename
.
.
.
commit
|
commitdiff
|
tree
2018-10-15
M
a
rk Abra
h
am
Im
p
rove r
o
bustness of
e
nd-to-
e
nd testing
commit
|
commitdiff
|
tree
2018-10-15
Mark Abraham
Create E
x
clus
i
onBlo
c
ks
commit
|
commitdiff
|
tree
2018-10-15
Mark
Abraham
De-dup
l
i
cating
md
r
un
setup
commit
|
commitdiff
|
tree
2018-10-14
Mark A
b
raham
Fix
compiler warnings
commit
|
commitdiff
|
tree
2018-10-13
Mark Abrah
a
m
Quiet c
o
mpiler war
n
i
n
gs
commit
|
commitdiff
|
tree
2018-10-13
M
ark Abraham
D
ep
r
ecate vari
o
us functiona
l
ity in GR
O
MACS 2
0
19
commit
|
commitdiff
|
tree
2018-10-12
Ma
r
k
Abraham
Ex
c
lude gm
x
api source files from include sorting
commit
|
commitdiff
|
tree
2018-10-11
M
ark Abraham
Fix PaddedVec
t
or issues
commit
|
commitdiff
|
tree
2018-10-11
M
a
rk
A
bra
h
am
Open
m
d
run l
o
g
file only
once
commit
|
commitdiff
|
tree
2018-10-09
Mark Abraham
Fix
DomdecOptio
n
s d
e
fault
commit
|
commitdiff
|
tree
2018-10-08
Mar
k
Abraham
Disable FPE explicitly for TPI force calcula
t
ion
commit
|
commitdiff
|
tree
2018-10-08
Ma
r
k Abr
a
h
am
I
mplement PaddedVect
o
r
commit
|
commitdiff
|
tree
2018-10-08
Mark Ab
r
aham
M
ore up
d
ates to te
s
t matri
x
commit
|
commitdiff
|
tree
2018-10-08
M
a
rk Abraham
Fix make t
e
s
t
commit
|
commitdiff
|
tree
2018-10-07
Mark Abr
a
h
a
m
Test with
g
cc 8 and cuda 10
commit
|
commitdiff
|
tree
2018-10-05
Mark Abraham
Check log and other files
d
ifferently during ap
p
ending
.
.
.
commit
|
commitdiff
|
tree
2018-10-05
Mark Abraha
m
Cha
n
ge
to test TS
A
N
w
ith clang a
n
d l
i
bomp
commit
|
commitdiff
|
tree
2018-10-04
Mark Abraham
R
eplace C
U
D
A call de
p
r
ecated in CUDA 10
commit
|
commitdiff
|
tree
2018-10-04
Mark Abraham
Extract helper func
t
i
o
ns for pre
p
ar
i
ng for a
p
pending
commit
|
commitdiff
|
tree
2018-10-04
Mark Abr
a
ham
S
i
mplify
E
M usage of
m
debin
commit
|
commitdiff
|
tree
2018-10-03
Mark Abr
a
ham
Use fast retur
n
s i
n
md5 computation
commit
|
commitdiff
|
tree
2018-10-03
Mark A
b
raham
Add en
d
-
t
o-end tests of
energy
minimizati
o
n
commit
|
commitdiff
|
tree
2018-10-03
M
ark Ab
r
aham
B
a
sic moder
n
iz
a
t
i
on o
f
md5 handling
commit
|
commitdiff
|
tree
2018-10-02
Mark Abraha
m
Reduce mdrun tes
t
s u
s
in
g
g
r
oup scheme
commit
|
commitdiff
|
tree
2018-10-01
M
a
rk Abraham
F
ix gcc-8 war
n
ings about
s
tr
i
ngs
commit
|
commitdiff
|
tree
2018-10-01
Mark
A
braham
Add r
e
leas
e
notes f
o
r removing
n
on-r
e
producible
a
s
p
e
cts
commit
|
commitdiff
|
tree
2018-10-01
Mark A
b
r
aham
Tests f
o
r m
d
5
comp
u
ta
t
i
on on open files
commit
|
commitdiff
|
tree
2018-09-29
M
a
rk
Abrah
a
m
Remo
v
e NVML s
u
pport
commit
|
commitdiff
|
tree
2018-09-29
Mark Abraham
Stop ICC ICE
commit
|
commitdiff
|
tree
2018-09-28
Mark Abraham
Us
e
more default initialization of m
d
run
s
tructs
commit
|
commitdiff
|
tree
2018-09-28
Mark Abraha
m
M
a
k
e
some symbols in gmxp
r
e-config
.
h alway
s
defined
commit
|
commitdiff
|
tree
2018-09-26
Mark Abraham
C
l
arify dis
t
i
nct paths
f
or m
d
run lo
g
file h
a
ndling
commit
|
commitdiff
|
tree
2018-09-24
Mark Abraha
m
Fix Doxygen links
commit
|
commitdiff
|
tree
2018-09-23
Mark Ab
r
ah
a
m
Leak less from grom
p
p
p wi
t
h c
m
ap
commit
|
commitdiff
|
tree
2018-09-20
Mark Abraham
Update to
t
est wit
h
c
l
a
ng
-
7
commit
|
commitdiff
|
tree
2018-09-19
M
a
r
k Ab
r
aham
Fix bug with st
a
te
n
a
toms in membed
commit
|
commitdiff
|
tree
2018-09-18
Ma
r
k
Abraham
S
eparated partitioning and dl
b
code within
domdec
commit
|
commitdiff
|
tree
2018-09-18
Ma
r
k Abraha
m
Add n
o
t_n
u
l
l from
G
SL
commit
|
commitdiff
|
tree
2018-09-13
Mark Abraham
Eliminate main
.
h
commit
|
commitdiff
|
tree
2018-09-11
Mar
k
Abr
a
ham
Re
p
lace C-style l
i
bra
r
y file
handlin
g
with RA
I
I approaches
commit
|
commitdiff
|
tree
2018-09-11
Mark Abraham
Improve DD logg
i
n
g
commit
|
commitdiff
|
tree
2018-09-11
Mark Abra
h
am
R
eplace rea
d
Co
n
for
m
a
t
i
on with Topolog
y
Information
commit
|
commitdiff
|
tree
2018-09-09
M
ark
Ab
r
aha
m
Change Top
o
log
y
Info
r
mation i
m
plementat
i
on
commit
|
commitdiff
|
tree
2018-09-07
Mark A
b
rah
a
m
Fix grompp me
m
ory leaks
commit
|
commitdiff
|
tree
2018-09-07
M
a
rk Ab
r
ah
a
m
M
inor fixes to GP
U
build
s
ystem
commit
|
commitdiff
|
tree
2018-09-07
Mark A
b
raham
S
eparate simu
l
ation
d
atabase used in tes
t
s
commit
|
commitdiff
|
tree
2018-09-05
Ma
r
k Abraham
Be quieter
w
h
e
n failing
to det
e
ct GPUs
commit
|
commitdiff
|
tree
2018-09-04
Ma
r
k
Abraham
Clarify
i
n
itial DD cell
choice
w
ith
p
r
e
ss
u
re coupling
commit
|
commitdiff
|
tree
2018-08-30
Mark Abrah
a
m
Update testing m
a
tric
e
s for co
v
er
a
g
e and spee
d
commit
|
commitdiff
|
tree
2018-08-29
Mark Abrah
a
m
Merge branch release-2018
commit
|
commitdiff
|
tree
2018-08-29
Mark Abraham
Move clang-
t
idy build
commit
|
commitdiff
|
tree
2018-08-28
M
a
rk
A
bra
h
am
Fix more
c
l
a
ng-tid
y
is
s
ues
commit
|
commitdiff
|
tree
2018-08-27
Mark Abr
a
ham
Fix
use o
f
nullptr
commit
|
commitdiff
|
tree
2018-08-24
Mark Abraham
Fix build without TNG
commit
|
commitdiff
|
tree
2018-08-24
Mark Abra
h
am
Merge
b
ranch release-2018
commit
|
commitdiff
|
tree
2018-08-22
Mark Abr
a
ham
Fix
h
andling of counter rese
t
s
commit
|
commitdiff
|
tree
2018-08-22
Mark
Abraham
Perm
i
t PME on GPUs only for
dynamical integrators
commit
|
commitdiff
|
tree
2018-08-21
Mark
A
b
r
aham
Re
-
implement
e
d
m
drun -rerun tests
commit
|
commitdiff
|
tree
2018-08-21
Mark Abra
h
am
Fix assertions for SD
u
pdate
commit
|
commitdiff
|
tree
2018-08-14
Mark Abrah
a
m
Fix
e
nforced
r
otation energy outpu
t
commit
|
commitdiff
|
tree
2018-08-05
Mark Abr
a
ham
Reform enforced r
o
t
a
tion
w
orking
d
ata
commit
|
commitdiff
|
tree
2018-07-31
Mark Abraham
Clea
n
up inputrec struct
s
commit
|
commitdiff
|
tree
2018-07-30
Mark Abraham
Fix CG with multiple do
m
ains
commit
|
commitdiff
|
tree
2018-07-18
M
a
rk Abrah
a
m
Fix pre-submit matrix
commit
|
commitdiff
|
tree
2018-07-17
Mark
Ab
r
ah
a
m
U
p
date clang static analy
z
er to
ver
s
ion 6
commit
|
commitdiff
|
tree
2018-07-16
Mark Abraham
Upd
a
ted in
f
rastructure f
o
r
c
o
mparing m
d
run output in
.
.
.
commit
|
commitdiff
|
tree
2018-07-16
Mark
Abraha
m
R
e
placement fo
r
p
d
b2gmx tests
commit
|
commitdiff
|
tree
2018-07-12
Mark Abraham
Bump minimu
m
MSVC version t
o
201
7
commit
|
commitdiff
|
tree
2018-07-11
Mark Abraham
Sp
l
it Topolog
y
Info
r
matio
n
into it
s
o
w
n
header
commit
|
commitdiff
|
tree
2018-07-10
Mark Abraham
Add infrastructure
f
or tools cleanup
commit
|
commitdiff
|
tree
2018-07-08
M
ark Abraha
m
Clari
f
y the implementation o
f
s
e
lection -ofpdb output
commit
|
commitdiff
|
tree
2018-07-06
M
ark Abraham
Use fewer gcc
-
4
.
8 configuration
s
commit
|
commitdiff
|
tree
2018-07-06
Mark Abr
a
h
a
m
Fix warning
s
i
n internal xdr cod
e
commit
|
commitdiff
|
tree
2018-07-06
Mark Abrah
a
m
Merge "Mer
g
e release-2018 into master"
commit
|
commitdiff
|
tree
2018-07-03
M
ark Abraham
Fix clang CUDA build
commit
|
commitdiff
|
tree
next