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Fix small leak in forcerec
2018-12-10
M
ar
k
Abraham
Make only mdrun report process
ID
commit
|
commitdiff
|
tree
2018-12-09
Mark
Abraham
Fix P
O
WER8 and POWER9
b
u
i
ld
commit
|
commitdiff
|
tree
2018-12-03
M
a
rk Abraham
Move r
e
s
p
onsibility f
o
r
PME reduc
t
io
n
to its m
o
dule
commit
|
commitdiff
|
tree
2018-11-29
Mark Abraham
Remove
d
e
r
ronous
manual variable handling
commit
|
commitdiff
|
tree
2018-11-28
Ma
r
k Abraham
Introduce GpuBon
d
ed
commit
|
commitdiff
|
tree
2018-11-26
Mark A
b
raham
C
lean u
p
initial log
ou
t
put
commit
|
commitdiff
|
tree
2018-11-22
M
ark
A
braham
Introdu
c
e PpForceWorklo
a
d
commit
|
commitdiff
|
tree
2018-11-22
Mark Abraham
Merge "Mer
g
e
b
ran
c
h 're
l
ease-2019'"
commit
|
commitdiff
|
tree
2018-11-20
Mark Abraham
Partial revert of "Fix inefficient sh
e
ll minimiz
a
tion"
commit
|
commitdiff
|
tree
2018-11-20
Mark
A
br
a
ham
Merge "M
e
rge re
l
ease-2
0
1
9 into
m
a
st
e
r
"
commit
|
commitdiff
|
tree
2018-11-19
M
a
rk
Abrah
a
m
F
ix ineffi
c
ient
s
hell minimization
commit
|
commitdiff
|
tree
2018-11-15
Mark A
b
raha
m
Fix che
c
kpoint restart of tpr with infinite s
t
ep
c
ount
commit
|
commitdiff
|
tree
2018-11-15
Mark Abraham
Relax arbitra
r
y tolerance on rerun test
commit
|
commitdiff
|
tree
2018-11-14
Mark Abraham
Fix OpenCL
mdrun fr
o
m
installed
path
commit
|
commitdiff
|
tree
2018-11-14
Mark Abraham
More wa
r
ning supp
r
essions f
o
r QMMM
c
ode
commit
|
commitdiff
|
tree
2018-11-09
Mark
Abraham
D
isabled FPE checking for non
-
r
elease
b
uilds
commit
|
commitdiff
|
tree
2018-11-08
M
ark Abraham
Pragma warning sup
p
r
essins
for icc+win
d
ows
commit
|
commitdiff
|
tree
2018-11-07
Mark Abraham
Suppres
s
clan
g
w
arnings
about QMMM c
o
de
commit
|
commitdiff
|
tree
2018-11-05
Mark
Ab
r
aham
Make P
M
E
O
penCL enabled only
f
or AMD devices
commit
|
commitdiff
|
tree
2018-11-05
Mark Abra
h
a
m
Remov
e
source
file with
n
o content
commit
|
commitdiff
|
tree
2018-11-02
Mark Ab
r
aham
Quiet
unused vari
a
b
l
e warni
n
g
s
commit
|
commitdiff
|
tree
2018-11-01
Mark Ab
r
aham
Sto
p
u
sing hwloc on old ARM slave
commit
|
commitdiff
|
tree
2018-11-01
Ma
r
k
Abr
a
ha
m
Disable cca
c
he
b
y default
commit
|
commitdiff
|
tree
2018-10-30
Mark
Abraham
Improve c
c
ache implementation
commit
|
commitdiff
|
tree
2018-10-30
Mark
Abraham
Rename to GMX_O
P
EN
C
L_NB_CLUSTER_SIZE
commit
|
commitdiff
|
tree
2018-10-30
Mark Abraham
Updates to d
o
cs for O
p
e
n
CL support
commit
|
commitdiff
|
tree
2018-10-26
Mar
k
Abraham
Merge "Merge branch rele
a
s
e
-2
0
18 into
r
e
l
e
ase-2019
.
.
.
commit
|
commitdiff
|
tree
2018-10-26
Mark Abraham
Merge
br
a
nch relea
s
e-2018
i
nto release-2019
commit
|
commitdiff
|
tree
2018-10-25
Mark Abraham
Introduce Array
R
efW
i
thPadding
commit
|
commitdiff
|
tree
2018-10-22
Mark Abraham
Fix clan
g
CUDA war
n
i
ngs
commit
|
commitdiff
|
tree
2018-10-16
M
ark A
b
raham
El
i
minat
e
d t
_
i
func
fro
m
t_
i
nteracti
o
n
_functi
o
n
commit
|
commitdiff
|
tree
2018-10-16
Mark Abraham
T
a
sk assign
m
ent f
o
r bonded
intera
c
tions on CUDA
G
PUs
commit
|
commitdiff
|
tree
2018-10-16
M
ark Abraham
Fix compiler issues
commit
|
commitdiff
|
tree
2018-10-16
Mark A
b
raham
Removed support for NVI
D
IA CC
2
.
x devices (coden
a
me
.
.
.
commit
|
commitdiff
|
tree
2018-10-15
M
ark Abraha
m
Impro
v
e robust
n
e
ss of
e
nd-to-end testing
commit
|
commitdiff
|
tree
2018-10-15
M
ar
k
Abrah
a
m
C
reat
e
Ex
c
lus
i
onBlocks
commit
|
commitdiff
|
tree
2018-10-15
Mark Abraham
De-d
u
plicating mdrun
setup
commit
|
commitdiff
|
tree
2018-10-14
Mark
A
brah
a
m
F
ix compiler w
a
rnings
commit
|
commitdiff
|
tree
2018-10-13
Mark Abraha
m
Qu
i
e
t
compiler warnings
commit
|
commitdiff
|
tree
2018-10-13
Mark Abraham
Deprecate various fu
n
ctio
n
a
lity in G
R
OMACS 20
1
9
commit
|
commitdiff
|
tree
2018-10-12
Mark Abra
h
am
E
x
clude gmxapi source files fr
o
m
include sorting
commit
|
commitdiff
|
tree
2018-10-11
M
ark Abraham
Fix
P
addedVect
o
r
issues
commit
|
commitdiff
|
tree
2018-10-11
Mark Abraham
O
p
en mdru
n
log
f
ile
o
n
l
y
onc
e
commit
|
commitdiff
|
tree
2018-10-09
Ma
r
k
Ab
r
ah
a
m
Fix DomdecOpt
i
ons default
commit
|
commitdiff
|
tree
2018-10-08
M
a
rk Abr
a
ham
Disable FPE
e
xplicitly f
o
r
T
P
I
force cal
c
u
l
atio
n
commit
|
commitdiff
|
tree
2018-10-08
Mark Abr
a
ham
Implement PaddedVector
commit
|
commitdiff
|
tree
2018-10-08
Mark Abraham
More up
d
ates to test matrix
commit
|
commitdiff
|
tree
2018-10-08
M
a
rk Abra
h
am
Fix make test
commit
|
commitdiff
|
tree
2018-10-07
Mark
Abrah
a
m
Test with g
c
c
8 and
cuda 10
commit
|
commitdiff
|
tree
2018-10-05
Mark Abraham
Check log
a
nd
other files
d
iffe
r
ently
d
uring appen
d
ing
.
.
.
commit
|
commitdiff
|
tree
2018-10-05
Mark Abraham
C
h
a
nge
t
o
t
est TSAN w
i
th
clang and libomp
commit
|
commitdiff
|
tree
2018-10-04
Mark Abraham
Re
p
l
ace CUDA call
deprecat
e
d in CU
D
A 1
0
commit
|
commitdiff
|
tree
2018-10-04
M
ark Abraham
Ext
r
act helpe
r
functions for pre
p
aring for appending
commit
|
commitdiff
|
tree
2018-10-04
Mark Abraham
Simplify EM usage of mdebin
commit
|
commitdiff
|
tree
2018-10-03
Mark A
b
raham
U
se fast returns in
md5 c
o
mputation
commit
|
commitdiff
|
tree
2018-10-03
Mark Abraham
Add end
-
to-end
t
ests of energy minimiz
a
tion
commit
|
commitdiff
|
tree
2018-10-03
Mark Abr
a
ham
Basi
c
modernization of md5
handl
i
ng
commit
|
commitdiff
|
tree
2018-10-02
Mark Ab
r
aham
Reduce mdrun
t
est
s
using gro
u
p s
c
heme
commit
|
commitdiff
|
tree
2018-10-01
Mark Abr
a
ham
F
ix
g
cc-8 war
n
ings about strings
commit
|
commitdiff
|
tree
2018-10-01
Mark Abrah
a
m
Add
r
elease notes for removin
g
non-repro
d
ucible aspect
s
commit
|
commitdiff
|
tree
2018-10-01
Mark Abrah
a
m
Tests for md5
c
omputation on op
e
n files
commit
|
commitdiff
|
tree
2018-09-29
Mark
A
bra
h
a
m
Remove NVML support
commit
|
commitdiff
|
tree
2018-09-29
Mark Abraham
St
o
p
ICC ICE
commit
|
commitdiff
|
tree
2018-09-28
Mark A
b
raham
U
s
e
more defaul
t
in
i
t
i
alizatio
n
of mdrun st
r
ucts
commit
|
commitdiff
|
tree
2018-09-28
Mark Abraham
Make so
m
e symbols in gmxpre-confi
g
.
h always defin
e
d
commit
|
commitdiff
|
tree
2018-09-26
Mark Abr
a
ham
C
lar
i
fy di
s
tinct paths for
m
dru
n
log fi
l
e handling
commit
|
commitdiff
|
tree
2018-09-24
Mark
A
br
a
ham
Fix Doxyg
e
n
links
commit
|
commitdiff
|
tree
2018-09-23
Mark Abra
h
am
L
eak les
s
from grom
p
pp with
cmap
commit
|
commitdiff
|
tree
2018-09-20
Mark
Abraham
Update to
t
est with clang-7
commit
|
commitdiff
|
tree
2018-09-19
M
a
rk Abraham
Fix bug with state
n
atoms in membed
commit
|
commitdiff
|
tree
2018-09-18
Mark Abraham
S
eparated
p
a
r
t
i
t
ioning and dlb co
d
e within domdec
commit
|
commitdiff
|
tree
2018-09-18
M
ar
k
A
b
raham
Add n
o
t
_
nul
l
from GSL
commit
|
commitdiff
|
tree
2018-09-13
Ma
r
k
A
b
r
a
ham
E
liminate mai
n
.
h
commit
|
commitdiff
|
tree
2018-09-11
Mar
k
Abraha
m
R
e
pla
c
e C
-
styl
e
l
ibrary file handli
n
g
with RAI
I
a
p
proac
h
e
s
commit
|
commitdiff
|
tree
2018-09-11
Mark A
b
raham
Improve DD loggin
g
commit
|
commitdiff
|
tree
2018-09-11
Mark
A
braham
Replace rea
d
C
o
nformation with T
o
pologyInformat
i
on
commit
|
commitdiff
|
tree
2018-09-09
Mark A
b
raham
Chang
e
Topolog
y
Inf
o
rmation imple
m
enta
t
ion
commit
|
commitdiff
|
tree
2018-09-07
Mar
k
A
braha
m
F
ix g
r
ompp memo
r
y
l
e
aks
commit
|
commitdiff
|
tree
2018-09-07
Mark
Ab
r
aham
Mi
n
or fixes
to GPU b
u
i
l
d sy
s
t
e
m
commit
|
commitdiff
|
tree
2018-09-07
Mark Abraham
Separate
simulat
i
on datab
a
se
used i
n
t
e
sts
commit
|
commitdiff
|
tree
2018-09-05
Mark Abraham
Be
quieter when
f
ailing to dete
c
t GPUs
commit
|
commitdiff
|
tree
2018-09-04
M
a
rk Abraham
Clarify
i
ni
t
i
al DD
cell choic
e
with press
u
re couplin
g
commit
|
commitdiff
|
tree
2018-08-30
Mark Abraham
Update
t
esting matric
e
s for coverage and speed
commit
|
commitdiff
|
tree
2018-08-29
Mark Abrah
a
m
Merge branch
re
l
ea
s
e-20
1
8
commit
|
commitdiff
|
tree
2018-08-29
Mark Abraha
m
Move
clang-tidy build
commit
|
commitdiff
|
tree
2018-08-28
Mark Abraham
Fi
x
m
o
re
c
l
a
ng-tidy
i
ssues
commit
|
commitdiff
|
tree
2018-08-27
Mark Abraham
Fix use of nullptr
commit
|
commitdiff
|
tree
2018-08-24
Mark Abraham
F
ix build w
i
th
o
ut
TNG
commit
|
commitdiff
|
tree
2018-08-24
Mark Abraham
Mer
g
e branc
h
releas
e
-2018
commit
|
commitdiff
|
tree
2018-08-22
M
a
r
k Abrah
a
m
Fix handling of
counter reset
s
commit
|
commitdiff
|
tree
2018-08-22
M
ark
Abraham
Per
m
i
t
P
ME on
G
PUs only
for dynamical
integrators
commit
|
commitdiff
|
tree
2018-08-21
Mark Abraham
Re-im
p
lemen
t
ed mdrun -re
r
un tes
t
s
commit
|
commitdiff
|
tree
2018-08-21
Mar
k
Abraham
Fix
assertions for SD upda
t
e
commit
|
commitdiff
|
tree
2018-08-14
Mark Abraham
F
ix enforced rota
t
ion energy out
p
ut
commit
|
commitdiff
|
tree
2018-08-05
Ma
r
k Abraham
Reform
enforced rotation wor
k
ing
da
t
a
commit
|
commitdiff
|
tree
2018-07-31
Mark Abraham
Clean up i
n
p
u
trec structs
commit
|
commitdiff
|
tree
2018-07-30
M
a
r
k Abra
h
am
Fi
x
CG with multiple d
o
m
ains
commit
|
commitdiff
|
tree
2018-07-18
Mark Abraham
Fix pre-su
b
m
it matrix
commit
|
commitdiff
|
tree
2018-07-17
Mark Abraham
Update
clang static
a
nalyzer to versio
n
6
commit
|
commitdiff
|
tree
2018-07-16
Mark Abr
a
ham
Upda
t
ed
i
nfrastructure for
c
omparing mdru
n
output
i
n
.
.
.
commit
|
commitdiff
|
tree
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