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Fix small leaks in do_md cleanup
2018-12-10
Mark Abraham
Mak
e
only
m
dru
n
report pr
o
cess
ID
commit
|
commitdiff
|
tree
2018-12-09
Mark Abra
h
am
Fix POWER8 and POWER9 build
commit
|
commitdiff
|
tree
2018-12-03
Mark Abraham
Move resp
o
nsi
b
ili
t
y for PME
r
educti
o
n to
its module
commit
|
commitdiff
|
tree
2018-11-29
Mark Abraham
Remove
d
err
o
nous manual v
a
riable han
d
ling
commit
|
commitdiff
|
tree
2018-11-28
Mark Abraham
Introduce GpuBonde
d
commit
|
commitdiff
|
tree
2018-11-26
M
a
rk Abraham
C
lean u
p
i
n
iti
a
l
l
o
g o
u
tput
commit
|
commitdiff
|
tree
2018-11-22
M
ark Abraha
m
Introduce Pp
F
o
rceW
o
r
k
load
commit
|
commitdiff
|
tree
2018-11-22
Mark Abraham
Merge
"Mer
g
e branch 'release-2019'"
commit
|
commitdiff
|
tree
2018-11-20
Mark Abraham
P
artial
revert of "
F
ix inefficient shell
m
inimization"
commit
|
commitdiff
|
tree
2018-11-20
M
ar
k
Abraham
Me
r
g
e "Merge
r
elease-2019 into master"
commit
|
commitdiff
|
tree
2018-11-19
M
ark A
b
raham
Fix ine
f
ficient
s
he
l
l minimi
z
a
ti
o
n
commit
|
commitdiff
|
tree
2018-11-15
Mark Abraham
F
ix ch
e
ck
p
oint rest
a
rt of tpr with
infinite step count
commit
|
commitdiff
|
tree
2018-11-15
Ma
r
k
A
braham
R
e
lax arbitrary tolerance on rerun test
commit
|
commitdiff
|
tree
2018-11-14
Mark Ab
r
a
h
a
m
Fix OpenCL mdrun from installed path
commit
|
commitdiff
|
tree
2018-11-14
Ma
r
k A
b
ra
h
am
M
ore warning sup
p
ressio
n
s
for
QMM
M
code
commit
|
commitdiff
|
tree
2018-11-09
Mar
k
Abrah
a
m
Disabled FPE
checking
f
o
r
n
on-r
e
lease
builds
commit
|
commitdiff
|
tree
2018-11-08
M
a
rk A
b
raham
Pragma
warn
i
ng suppressins for icc+windows
commit
|
commitdiff
|
tree
2018-11-07
Mark Abr
a
h
am
Supp
r
es
s
clang
w
a
rnings about QMMM code
commit
|
commitdiff
|
tree
2018-11-05
M
ark Abr
a
ham
Make PM
E
OpenCL enabled
only for AMD de
v
ic
e
s
commit
|
commitdiff
|
tree
2018-11-05
Mark Abraham
R
e
mo
v
e
s
o
u
rce file with no con
t
e
n
t
commit
|
commitdiff
|
tree
2018-11-02
Ma
r
k Abraham
Qui
e
t unused variable warnings
commit
|
commitdiff
|
tree
2018-11-01
M
ark Abraham
Stop using
h
wl
o
c
on old A
R
M
slave
commit
|
commitdiff
|
tree
2018-11-01
Mark A
b
raham
Disable ccache by d
e
fa
u
lt
commit
|
commitdiff
|
tree
2018-10-30
Mark Abraham
Im
p
rove ccache
i
m
ple
m
en
t
ation
commit
|
commitdiff
|
tree
2018-10-30
Mark Abraham
Rename
t
o GM
X
_OPENCL_NB_C
L
US
T
ER_SIZE
commit
|
commitdiff
|
tree
2018-10-30
M
a
rk Abraham
Update
s
to docs for Op
e
nCL suppo
r
t
commit
|
commitdiff
|
tree
2018-10-26
Mar
k
Abrah
a
m
Merge "Merge branch release-2018 into rele
a
se-
2
019
.
.
.
commit
|
commitdiff
|
tree
2018-10-26
Mark Abraham
Merge branch
r
elease-2018 i
n
to relea
s
e-2019
commit
|
commitdiff
|
tree
2018-10-25
Mark Abraham
Introduce Ar
r
ayRefWit
h
Padding
commit
|
commitdiff
|
tree
2018-10-22
Mark Abraham
Fix
c
lang CUD
A
w
arnings
commit
|
commitdiff
|
tree
2018-10-16
Ma
r
k Abraham
E
liminated t_ifunc from t_i
n
teraction_
f
unction
commit
|
commitdiff
|
tree
2018-10-16
M
ark A
b
raham
Task
a
s
signment for bo
n
ded interac
t
ions
o
n
CUDA GP
U
s
commit
|
commitdiff
|
tree
2018-10-16
M
a
rk Abraha
m
Fix
c
o
mp
i
ler iss
u
es
commit
|
commitdiff
|
tree
2018-10-16
Mark A
b
raham
Removed s
u
pport for NVIDIA CC 2
.
x devices
(codename
.
.
.
commit
|
commitdiff
|
tree
2018-10-15
Ma
r
k A
b
raham
Impro
v
e robustn
e
ss of end-to-end testing
commit
|
commitdiff
|
tree
2018-10-15
M
a
rk
A
br
a
ham
Create E
x
cl
u
s
ionBlocks
commit
|
commitdiff
|
tree
2018-10-15
Mark Abraham
De-duplicating
m
dr
u
n
s
e
tup
commit
|
commitdiff
|
tree
2018-10-14
Mark Abraham
Fix co
m
piler warnings
commit
|
commitdiff
|
tree
2018-10-13
Mark Abra
h
a
m
Qu
i
et compil
e
r
warning
s
commit
|
commitdiff
|
tree
2018-10-13
Mark Ab
r
aham
Deprecate
v
a
rious fun
c
tionality in GROMAC
S
2
0
19
commit
|
commitdiff
|
tree
2018-10-12
Ma
r
k Abraham
Ex
c
lude g
m
xapi sour
c
e files from include sortin
g
commit
|
commitdiff
|
tree
2018-10-11
Mark Abraham
Fix PaddedVect
o
r issues
commit
|
commitdiff
|
tree
2018-10-11
M
a
r
k
Abraham
Open
mdrun lo
g
file on
l
y
once
commit
|
commitdiff
|
tree
2018-10-09
Mark Abr
a
ham
Fi
x
Domd
e
cOptions
d
efault
commit
|
commitdiff
|
tree
2018-10-08
Mark
A
bra
h
am
D
i
sab
l
e FPE explici
t
ly for TPI force calcul
a
tion
commit
|
commitdiff
|
tree
2018-10-08
Mar
k
Abraham
I
mplement Padd
e
d
V
ector
commit
|
commitdiff
|
tree
2018-10-08
Mark
A
b
raham
More upda
t
es to test matrix
commit
|
commitdiff
|
tree
2018-10-08
Mark Abrah
a
m
Fix make test
commit
|
commitdiff
|
tree
2018-10-07
Mark Abraham
Test with gcc 8 and cuda
10
commit
|
commitdiff
|
tree
2018-10-05
Mark Abraham
Check lo
g
and o
t
he
r
files differently du
r
i
ng appending
.
.
.
commit
|
commitdiff
|
tree
2018-10-05
M
ark Ab
r
ah
a
m
Change
to t
e
st T
S
AN with clang and li
b
om
p
commit
|
commitdiff
|
tree
2018-10-04
M
a
rk Abraham
Re
p
lace CUDA call depr
e
cated
i
n
CU
D
A 10
commit
|
commitdiff
|
tree
2018-10-04
M
a
rk
A
braham
Extract
helper functions for pre
p
a
r
ing for appending
commit
|
commitdiff
|
tree
2018-10-04
Mark
A
brah
a
m
Simplify EM usa
g
e of mdebi
n
commit
|
commitdiff
|
tree
2018-10-03
Mark
A
braha
m
Use fast ret
u
r
n
s
in
m
d5 com
p
utatio
n
commit
|
commitdiff
|
tree
2018-10-03
Mark Ab
r
aha
m
Add e
n
d
-to-end tests of e
n
ergy mi
n
imiz
a
tion
commit
|
commitdiff
|
tree
2018-10-03
Mark Abraham
Basic mo
d
erniz
a
ti
o
n of md5 handlin
g
commit
|
commitdiff
|
tree
2018-10-02
M
ark Ab
r
aham
Reduce mdr
u
n tests using group scheme
commit
|
commitdiff
|
tree
2018-10-01
Mark Abra
h
a
m
F
ix gcc-8 warnings about s
t
rings
commit
|
commitdiff
|
tree
2018-10-01
Mark
Abraham
Add rele
a
se
no
t
es for
r
emoving non-reprod
u
cibl
e
a
s
p
e
cts
commit
|
commitdiff
|
tree
2018-10-01
Mark Abr
a
ham
Tests for
m
d5 computa
t
ion on
o
pen files
commit
|
commitdiff
|
tree
2018-09-29
Mark A
b
r
aha
m
Re
m
ove NV
M
L sup
p
o
r
t
commit
|
commitdiff
|
tree
2018-09-29
Mark Abraham
Stop ICC
ICE
commit
|
commitdiff
|
tree
2018-09-28
M
ark Abraha
m
Use mor
e
d
e
f
ault initia
l
ization o
f
mdrun structs
commit
|
commitdiff
|
tree
2018-09-28
Mark Abraham
Make some symbols
in gmxpre-config
.
h
a
lways d
e
f
ined
commit
|
commitdiff
|
tree
2018-09-26
Mark A
b
raham
Clarify
distinct pat
h
s
for mdrun lo
g
f
il
e
handlin
g
commit
|
commitdiff
|
tree
2018-09-24
Mark Abr
a
h
a
m
Fix
D
oxygen links
commit
|
commitdiff
|
tree
2018-09-23
Mark Abraham
Leak
less f
r
om gromppp wi
t
h cmap
commit
|
commitdiff
|
tree
2018-09-20
Mark Abraham
Update to
test with clang-7
commit
|
commitdiff
|
tree
2018-09-19
M
ark Abraham
F
i
x bug
with s
t
ate n
a
toms in mem
b
ed
commit
|
commitdiff
|
tree
2018-09-18
Mark Abr
a
ha
m
Separated par
t
i
t
ioning and dlb code
withi
n
domdec
commit
|
commitdiff
|
tree
2018-09-18
Mark A
b
r
a
ham
Add not
_
null f
r
om GS
L
commit
|
commitdiff
|
tree
2018-09-13
M
a
r
k Ab
r
aham
Elimin
a
te ma
i
n
.
h
commit
|
commitdiff
|
tree
2018-09-11
Mark Abra
h
am
Replace C-st
y
le li
b
r
a
ry file ha
n
dli
n
g with
R
AII app
r
oaches
commit
|
commitdiff
|
tree
2018-09-11
Mar
k
Abraham
Improve DD logging
commit
|
commitdiff
|
tree
2018-09-11
Mark Abraham
R
e
place readC
o
nformation with
T
opologyInform
a
tion
commit
|
commitdiff
|
tree
2018-09-09
Mark Abraham
Change T
o
pologyInform
a
t
i
o
n
implementa
t
ion
commit
|
commitdiff
|
tree
2018-09-07
Mark Abraham
Fix grompp memo
r
y leaks
commit
|
commitdiff
|
tree
2018-09-07
Mark Abraham
Min
o
r
f
i
xes
t
o
GPU build system
commit
|
commitdiff
|
tree
2018-09-07
Ma
r
k
Abraham
Separate simulation database used in tes
t
s
commit
|
commitdiff
|
tree
2018-09-05
M
a
rk Abra
h
am
Be qu
i
e
ter
w
hen fai
l
ing
to detec
t
G
P
U
s
commit
|
commitdiff
|
tree
2018-09-04
M
ark Abraham
Cla
r
ify ini
t
ial D
D
cell choic
e
with pr
e
ssure cou
p
ling
commit
|
commitdiff
|
tree
2018-08-30
M
a
rk Ab
r
aham
Upda
t
e testing ma
t
rices for c
o
verag
e
and speed
commit
|
commitdiff
|
tree
2018-08-29
Ma
r
k Abrah
a
m
Merge branch release-2018
commit
|
commitdiff
|
tree
2018-08-29
M
ar
k
Abraham
Move cla
n
g-t
i
dy
b
uild
commit
|
commitdiff
|
tree
2018-08-28
Mark Abraham
Fix more
c
lang-tidy
i
ssues
commit
|
commitdiff
|
tree
2018-08-27
Mark Abraha
m
Fix
u
se of nullptr
commit
|
commitdiff
|
tree
2018-08-24
Ma
r
k Abraham
Fix
b
uild with
o
ut TNG
commit
|
commitdiff
|
tree
2018-08-24
Mark Abr
a
ham
Merge bra
n
ch rel
e
ase-2018
commit
|
commitdiff
|
tree
2018-08-22
Mark A
b
raham
Fix h
a
ndling of co
u
n
t
er resets
commit
|
commitdiff
|
tree
2018-08-22
Mark Abraham
Permit PME on GPUs only fo
r
dynamical
i
n
te
g
rators
commit
|
commitdiff
|
tree
2018-08-21
Mark
A
braham
R
e-implemen
t
ed mdr
u
n -
r
erun tests
commit
|
commitdiff
|
tree
2018-08-21
Mark Abraham
F
i
x
ass
e
rtions
f
or SD
u
pdate
commit
|
commitdiff
|
tree
2018-08-14
Mark Abraham
Fix enforced
rotatio
n
energ
y
o
ut
p
ut
commit
|
commitdiff
|
tree
2018-08-05
Mar
k
A
braham
R
ef
o
rm
e
nforced rotation working data
commit
|
commitdiff
|
tree
2018-07-31
Mark
A
braham
Clean up input
r
ec
s
truct
s
commit
|
commitdiff
|
tree
2018-07-30
Mark
Ab
r
a
h
am
F
i
x C
G
with multip
l
e do
m
ains
commit
|
commitdiff
|
tree
2018-07-18
Ma
r
k Abraham
Fi
x
p
r
e-subm
i
t matrix
commit
|
commitdiff
|
tree
2018-07-17
M
a
rk Abraham
Update clan
g
stati
c
analyz
e
r
t
o ve
r
sion 6
commit
|
commitdiff
|
tree
2018-07-16
Mark Ab
r
aham
Updat
e
d
i
nfr
a
s
t
ructur
e
for com
p
aring mdrun output in
.
.
.
commit
|
commitdiff
|
tree
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