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Pragma warning suppressins for icc+windows
2018-11-08
Mark A
b
raham
Prag
m
a
war
n
ing s
u
ppr
e
ssins for icc
+
win
d
ows
commit
|
commitdiff
|
tree
2018-11-07
Mark Abr
a
ham
Suppre
s
s clang warnings
a
bout QMMM code
commit
|
commitdiff
|
tree
2018-11-05
Mark Abraham
M
ake
PME Op
e
nCL enabled only for AMD de
v
ices
commit
|
commitdiff
|
tree
2018-11-05
Mark Abraham
R
emov
e
source file
with
n
o content
commit
|
commitdiff
|
tree
2018-11-02
M
ark Abraham
Quiet unused variabl
e
warnings
commit
|
commitdiff
|
tree
2018-11-01
Mark
A
braham
D
i
sabl
e
ccache b
y
default
commit
|
commitdiff
|
tree
2018-10-30
Mark Abra
h
am
Impro
v
e
ccache implementat
i
on
commit
|
commitdiff
|
tree
2018-10-30
Mark Abraham
Rename to G
M
X_OPENCL_NB_CLUS
T
ER_SIZE
commit
|
commitdiff
|
tree
2018-10-30
Mark
Abraham
Updates to docs
f
or
O
penCL supp
o
rt
commit
|
commitdiff
|
tree
2018-10-26
Mark Abraham
M
e
rge "Merge branch releas
e
-
2
018 into release-2019
.
.
.
commit
|
commitdiff
|
tree
2018-10-26
M
a
r
k
A
b
r
a
h
am
Merge bran
c
h rel
e
ase-2018 into rel
e
ase-2019
commit
|
commitdiff
|
tree
2018-10-25
Mark Abraham
Intr
o
duce ArrayRef
W
i
t
hPadding
commit
|
commitdiff
|
tree
2018-10-16
Mark Abraham
E
li
m
inated t_ifunc from t
_
interaction_function
commit
|
commitdiff
|
tree
2018-10-16
M
ark Abr
a
ham
Task
a
ssignment for
bon
d
ed
int
e
ractions on C
U
D
A
GPUs
commit
|
commitdiff
|
tree
2018-10-16
M
a
rk Abr
a
h
am
Fix co
m
p
i
ler issues
commit
|
commitdiff
|
tree
2018-10-16
Mark Ab
r
aham
Rem
o
v
e
d suppor
t
for N
V
I
D
IA
C
C 2
.
x d
e
vices (co
d
ename
.
.
.
commit
|
commitdiff
|
tree
2018-10-15
Mark Abr
a
ham
Improve robustness of e
n
d-to
-
end
testing
commit
|
commitdiff
|
tree
2018-10-15
Ma
r
k Abraham
Cre
a
te E
x
clusionBlock
s
commit
|
commitdiff
|
tree
2018-10-15
Mar
k
Abraha
m
D
e
-
duplicating mdrun
s
e
tup
commit
|
commitdiff
|
tree
2018-10-14
Mark Abra
h
am
Fix
compiler warnin
g
s
commit
|
commitdiff
|
tree
2018-10-13
Mark
A
braham
Quiet compi
l
er
w
arnings
commit
|
commitdiff
|
tree
2018-10-13
Mark
A
bra
h
am
De
p
recate
v
arious functional
i
ty
i
n GROMACS
2
019
commit
|
commitdiff
|
tree
2018-10-12
Mark Abraham
E
x
clude g
m
xa
p
i source files
from include sorting
commit
|
commitdiff
|
tree
2018-10-11
Mark Abraham
Fix PaddedVec
t
or i
s
s
u
es
commit
|
commitdiff
|
tree
2018-10-11
Mark
Abraham
Open mdrun log file only onc
e
commit
|
commitdiff
|
tree
2018-10-09
Mark Abraham
F
i
x Domde
c
Options default
commit
|
commitdiff
|
tree
2018-10-08
Mark Abrah
a
m
Disab
l
e FPE ex
p
lic
i
tl
y
for TPI f
o
rce calcul
a
tion
commit
|
commitdiff
|
tree
2018-10-08
Mark A
b
raham
Implement Padde
d
Vec
t
or
commit
|
commitdiff
|
tree
2018-10-08
Ma
r
k
Abra
h
am
Mor
e
updates to test matrix
commit
|
commitdiff
|
tree
2018-10-08
Ma
r
k Abraham
Fix
m
ake test
commit
|
commitdiff
|
tree
2018-10-07
Mar
k
Abr
a
ham
Test
w
ith gcc 8 a
n
d
cuda 10
commit
|
commitdiff
|
tree
2018-10-05
M
a
rk Ab
r
aham
Check lo
g
and other
files
d
ifferently during app
e
n
ding
.
.
.
commit
|
commitdiff
|
tree
2018-10-05
Mark Abraham
Change to
t
est TSAN with
clang
and libomp
commit
|
commitdiff
|
tree
2018-10-04
Mark Ab
r
aham
Replace CUDA
c
all
deprecated i
n
CUD
A
10
commit
|
commitdiff
|
tree
2018-10-04
Mark Abraha
m
E
xtract helpe
r
functio
n
s for prepa
r
ing
for appending
commit
|
commitdiff
|
tree
2018-10-04
M
a
rk Abr
a
ham
Simplify
EM usage of mdebin
commit
|
commitdiff
|
tree
2018-10-03
Mar
k
Abraham
Use fast
returns i
n
md5 com
p
utation
commit
|
commitdiff
|
tree
2018-10-03
Mark Abraham
Add end-to
-
e
nd tes
t
s of energy minimizat
i
on
commit
|
commitdiff
|
tree
2018-10-03
M
a
rk Abraha
m
Basic modernization of md5 handling
commit
|
commitdiff
|
tree
2018-10-02
Mark Abraham
Re
d
uce md
r
u
n te
s
ts
us
i
ng gro
u
p sc
h
eme
commit
|
commitdiff
|
tree
2018-10-01
Mark Abraham
Fix gcc-8 warnings ab
o
ut s
t
ri
n
gs
commit
|
commitdiff
|
tree
2018-10-01
Mark Abraham
Add release
n
otes for removing non-reproducible as
p
ects
commit
|
commitdiff
|
tree
2018-10-01
Mark Abraham
Tes
t
s f
o
r
m
d
5 computation on open
files
commit
|
commitdiff
|
tree
2018-09-29
Mark
A
b
raham
Re
m
ov
e
NVML su
p
p
o
rt
commit
|
commitdiff
|
tree
2018-09-29
M
ark
Abr
a
h
a
m
S
t
o
p
ICC ICE
commit
|
commitdiff
|
tree
2018-09-28
M
a
rk Abraham
Use mor
e
defa
u
lt
initiali
z
a
t
ion of mdrun structs
commit
|
commitdiff
|
tree
2018-09-28
Mark
A
b
raham
Ma
k
e some symb
o
ls in gmxpre-config
.
h always
d
e
f
i
ned
commit
|
commitdiff
|
tree
2018-09-26
M
a
rk
A
braham
Cla
r
ify distinct paths for m
d
run log file hand
l
ing
commit
|
commitdiff
|
tree
2018-09-24
Ma
r
k A
b
r
a
h
am
Fix
Doxyg
e
n links
commit
|
commitdiff
|
tree
2018-09-23
Mar
k
Abra
h
am
L
e
ak
l
ess
from gromppp w
i
t
h
cmap
commit
|
commitdiff
|
tree
2018-09-20
Mark Abraham
Upd
a
te to test with cla
n
g-7
commit
|
commitdiff
|
tree
2018-09-19
Mar
k
Abraham
F
i
x bu
g
with s
t
a
t
e
natoms i
n
mem
b
ed
commit
|
commitdiff
|
tree
2018-09-18
Mark Abraham
Se
p
a
ra
t
e
d partiti
o
n
i
ng and
dlb c
o
de with
i
n domdec
commit
|
commitdiff
|
tree
2018-09-18
Mark Abraham
Add not
_
null fr
o
m GSL
commit
|
commitdiff
|
tree
2018-09-13
Ma
r
k
Abraha
m
Elim
i
nate
m
ain
.
h
commit
|
commitdiff
|
tree
2018-09-11
M
a
rk
Ab
r
aham
R
e
place C-s
t
yle library
file handlin
g
wit
h
R
A
II approac
h
e
s
commit
|
commitdiff
|
tree
2018-09-11
Mark A
b
raham
Improve DD logging
commit
|
commitdiff
|
tree
2018-09-11
Mark A
b
r
aham
Replace readConf
o
rmati
o
n with To
p
o
l
o
g
y
Info
r
mation
commit
|
commitdiff
|
tree
2018-09-09
Mark A
b
raham
Chan
g
e Topology
I
nforma
t
ion
implementat
i
on
commit
|
commitdiff
|
tree
2018-09-07
Ma
r
k
A
braham
F
ix
g
rompp memory leak
s
commit
|
commitdiff
|
tree
2018-09-07
Mark Abraham
Minor fixes to GP
U
build system
commit
|
commitdiff
|
tree
2018-09-07
Mark Abra
h
am
Separate simulati
o
n database us
e
d in tests
commit
|
commitdiff
|
tree
2018-09-05
Mark Abrah
a
m
Be quieter w
h
en failing to detect G
P
Us
commit
|
commitdiff
|
tree
2018-09-04
M
a
rk Ab
r
aham
Clarify initial DD cell cho
i
ce
w
ith pressur
e
co
u
pling
commit
|
commitdiff
|
tree
2018-08-30
Mark Abra
h
am
Update testi
n
g mat
r
ices for coverage a
n
d speed
commit
|
commitdiff
|
tree
2018-08-29
M
ark A
b
raham
M
erge branch release-2018
commit
|
commitdiff
|
tree
2018-08-29
M
a
rk Abrah
a
m
Mo
v
e cla
n
g-tidy
b
u
i
ld
commit
|
commitdiff
|
tree
2018-08-28
Mark Abraham
Fix
more clang-tidy issues
commit
|
commitdiff
|
tree
2018-08-27
Ma
r
k Abrah
a
m
Fix us
e
of nullptr
commit
|
commitdiff
|
tree
2018-08-24
M
ark Abraham
Fix b
u
i
ld without
T
NG
commit
|
commitdiff
|
tree
2018-08-24
Ma
r
k Abraham
Merge branch re
l
e
ase-2018
commit
|
commitdiff
|
tree
2018-08-22
Mark Abraham
Fix
handling o
f
counter rese
t
s
commit
|
commitdiff
|
tree
2018-08-22
Mark Abraham
P
e
rm
i
t P
M
E
o
n
GP
U
s
only for
d
ynamical integrato
r
s
commit
|
commitdiff
|
tree
2018-08-21
Ma
r
k A
b
ra
h
am
Re-implemented md
r
un
-
re
r
un
tests
commit
|
commitdiff
|
tree
2018-08-21
Mark Abrah
a
m
Fix asser
t
io
n
s for SD update
commit
|
commitdiff
|
tree
2018-08-14
Mark Abrah
a
m
Fix enforced rotati
o
n energ
y
ou
t
put
commit
|
commitdiff
|
tree
2018-08-05
M
a
r
k
A
b
raha
m
R
e
form en
f
orced rotation working data
commit
|
commitdiff
|
tree
2018-07-31
Mark Abraha
m
Clean up inputrec str
u
cts
commit
|
commitdiff
|
tree
2018-07-30
Mar
k
Abraha
m
Fix
C
G wi
t
h multip
l
e
d
omain
s
commit
|
commitdiff
|
tree
2018-07-18
Mark Abraham
Fix
p
re-submit matrix
commit
|
commitdiff
|
tree
2018-07-17
Mark Abraham
Update clan
g
static a
n
alyzer t
o
v
e
rsion 6
commit
|
commitdiff
|
tree
2018-07-16
Mark Abraham
Up
d
a
ted infrastructure for
c
omparing m
d
run output in
.
.
.
commit
|
commitdiff
|
tree
2018-07-16
Mark Abraham
R
ep
l
acem
e
nt for pdb2gmx tests
commit
|
commitdiff
|
tree
2018-07-12
M
a
r
k Abra
h
am
Bump minimum MSVC version to
2
017
commit
|
commitdiff
|
tree
2018-07-11
M
ar
k
Abraham
Split
T
opology
I
nform
a
tion
into its
o
wn head
e
r
commit
|
commitdiff
|
tree
2018-07-10
Mark Abra
h
a
m
Add
infrastructure for tool
s
cleanup
commit
|
commitdiff
|
tree
2018-07-08
Mark Abrah
a
m
Clari
f
y the implementation o
f
selection -ofpdb output
commit
|
commitdiff
|
tree
2018-07-06
Mark Abr
a
ha
m
Use
fewe
r
gcc-4
.
8
config
u
r
ations
commit
|
commitdiff
|
tree
2018-07-06
Mark Abraham
Fix warning
s
i
n
internal xdr c
o
de
commit
|
commitdiff
|
tree
2018-07-06
Mark Abraham
Merge
"
Merg
e
r
e
l
e
a
s
e-
2
018 into master"
commit
|
commitdiff
|
tree
2018-07-03
Mark Abraham
Fix clan
g
C
U
DA build
commit
|
commitdiff
|
tree
2018-07-02
Mark Abraham
Remove some pieces fro
m
f
orcerec
.
h
commit
|
commitdiff
|
tree
2018-06-29
Mark
A
braha
m
N
ew quote from ISC2018
commit
|
commitdiff
|
tree
2018-06-25
M
a
rk A
b
raham
Te
s
t bot
h
in
t
ernal and ex
t
ernal
cl
F
FT
b
ui
l
d i
n
Jen
k
ins
commit
|
commitdiff
|
tree
2018-06-25
Mark Abraham
Fix unused v
a
riable warnings
commit
|
commitdiff
|
tree
2018-06-22
Mark Abraham
Update
energy and trajectory frame ty
p
e
s
commit
|
commitdiff
|
tree
2018-06-14
M
a
rk Abra
h
am
Updated to prepare for
2018
.
3 re
l
ease
commit
|
commitdiff
|
tree
2018-06-14
Mark Abraham
Version 2
0
18
.
2
commit
|
commitdiff
|
tree
2018-06-13
Mark
Ab
r
aham
Call Constraints:
:
setCon
s
traints wi
t
h ot
h
er s
e
tup code
commit
|
commitdiff
|
tree
2018-06-13
M
ark
A
braham
F
i
x premature re
p
orting of
a
ction when
G
PUs are not
.
.
.
commit
|
commitdiff
|
tree
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