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Use potential-shift as default modifier
2019-02-14
Mark
A
braham
Revert changes to implementation of insert-mol
e
c
ules
.
.
.
commit
|
commitdiff
|
tree
2019-02-13
M
a
r
k Abraham
I
m
proved
e
lectri
c
-fi
e
ld
docs
commit
|
commitdiff
|
tree
2019-02-13
Mark Abrah
a
m
Make Energ
y
Output w
r
a
p
per class
commit
|
commitdiff
|
tree
2019-02-13
M
a
rk Abraham
Reduce coupling to paddedvector
.
h
commit
|
commitdiff
|
tree
2019-02-12
Mark Abra
h
a
m
Q
uiet cl
a
n
g war
n
ing
commit
|
commitdiff
|
tree
2019-02-12
Mark A
b
raham
Remove
g
mx::Regex
commit
|
commitdiff
|
tree
2019-02-08
M
a
r
k
A
b
rah
a
m
Fix I
n
tel com
p
il
e
r war
n
i
ng
commit
|
commitdiff
|
tree
2019-02-08
Mark Abraham
Rem
o
ve copy_energy
fro
m
energy-writing st
e
ps
commit
|
commitdiff
|
tree
2019-02-08
Mark A
b
raham
Reform energy o
u
tput
t
ests
commit
|
commitdiff
|
tree
2019-02-04
Mark Abraham
R
emove SIMD support from group scheme
commit
|
commitdiff
|
tree
2019-01-30
Mark
Abraham
Merge r
e
m
ote branc
h
r
elease-2018 i
n
t
o
release-2
0
1
9
commit
|
commitdiff
|
tree
2019-01-30
Mark
Abraham
Fix rel
e
ase notes issue links
commit
|
commitdiff
|
tree
2019-01-30
Mark Abraham
Fix release n
o
tes
i
ssu
e
li
n
ks
commit
|
commitdiff
|
tree
2019-01-28
Mark Ab
r
aham
Stop
t
rying to check nv
c
c on W
i
ndow
s
commit
|
commitdiff
|
tree
2019-01-28
Mark
A
braham
B
u
mp CUDA r
e
quirement
t
o 9
.
0
commit
|
commitdiff
|
tree
2019-01-25
Ma
r
k Abraham
R
e
quire c
l
a
n
g 3
.
6
commit
|
commitdiff
|
tree
2019-01-25
M
ark A
b
raham
F
i
x post-subm
i
t build
commit
|
commitdiff
|
tree
2019-01-25
M
a
r
k
A
br
a
h
am
U
n
ify rege
x
implementation
commit
|
commitdiff
|
tree
2019-01-25
Mark Abraham
Bump required gcc
c
ompil
e
r to
5
.
1
commit
|
commitdiff
|
tree
2019-01-25
Mark Abraham
Use nat
i
ve cmake
C++11 s
u
ppor
t
commit
|
commitdiff
|
tree
2019-01-22
Mark Abraham
Remove init_md and improve i
n
i
t_
e
m
commit
|
commitdiff
|
tree
2019-01-21
Mark Abraham
Clean
u
p initialize_la
m
bdas
commit
|
commitdiff
|
tree
2019-01-21
Mark Abra
h
am
F
ix trjconv -n
d
e
c
commit
|
commitdiff
|
tree
2019-01-18
Mark A
b
r
aham
Disable
d
inte
r
nal
c
lFF
T
when usin
g
MSVC w
i
t
h
O
p
enC
L
commit
|
commitdiff
|
tree
2019-01-18
Mark Abraham
Improve nvcc er
r
or reporting
commit
|
commitdiff
|
tree
2019-01-18
Mark
Abraham
Remove
c
te
s
t sectio
n
c
a
lled simple
commit
|
commitdiff
|
tree
2019-01-16
Mark Abraham
M
i
grate tes
t
config
u
ra
t
ion
o
f
f bs_
m
a
c
commit
|
commitdiff
|
tree
2019-01-16
Mark Abraham
Remove severa
l
un
n
ecessary things
commit
|
commitdiff
|
tree
2019-01-15
M
a
rk Abraham
Reverted s
t
andar
d
ExternalP
r
oject f
o
r FFTW download
commit
|
commitdiff
|
tree
2019-01-14
M
ar
k
A
b
raha
m
Imp
r
ov
e
portabilit
y
o
f PME
o
n G
P
U code
commit
|
commitdiff
|
tree
2019-01-14
Mark Abrah
a
m
Remove
c
test
s
ection called ke
r
nel
commit
|
commitdiff
|
tree
2019-01-14
Mark Ab
r
aham
Migra
t
e TPI te
s
t
i
ng to Verlet scheme
commit
|
commitdiff
|
tree
2019-01-13
Ma
r
k Ab
r
aham
Improve us
e
of
g
m
x
pr
e
process header
s
commit
|
commitdiff
|
tree
2019-01-11
Mark Abraham
Us
e
e
n
um
c
lass for
g
r
ompp directives
commit
|
commitdiff
|
tree
2019-01-11
Mark
Abraham
Fix typ
o
in re
l
eas
e
notes
commit
|
commitdiff
|
tree
2019-01-11
Mark Abraham
Add
he
l
per
f
unction
a
lit
y
for safe
r
enumerations
commit
|
commitdiff
|
tree
2019-01-10
Mar
k
Abraham
Add more checks for division by zero
commit
|
commitdiff
|
tree
2019-01-10
Mark Abraham
A
d
d
m
ore checks for div
i
sion b
y
zero
commit
|
commitdiff
|
tree
2019-01-09
Ma
r
k Abraha
m
Fix eioName
s
commit
|
commitdiff
|
tree
2019-01-08
Mar
k
Abraham
Fix tr
j
c
onv -
n
de
c
commit
|
commitdiff
|
tree
2019-01-08
M
ark Abrah
a
m
Simplify reporting
of GPU selection
commit
|
commitdiff
|
tree
2019-01-07
Mark Ab
r
aha
m
Finish removing gr
o
up-sc
h
e
m
e all-v
s
-all
s
uppor
t
commit
|
commitdiff
|
tree
2019-01-02
Mark Abraham
M
er
g
e br
a
nch re
l
ease-201
9
commit
|
commitdiff
|
tree
2018-12-22
M
a
rk Abraham
F
i
x
u
nuse
d
parameter wa
r
ning
commit
|
commitdiff
|
tree
2018-12-10
Mark Abraham
M
a
k
e
o
nly mdrun repo
r
t process ID
commit
|
commitdiff
|
tree
2018-12-09
Mark Abr
a
h
a
m
F
ix POWER8 and POWER9 build
commit
|
commitdiff
|
tree
2018-12-03
Mar
k
Abraham
M
o
ve responsibility for PM
E
reduction to its module
commit
|
commitdiff
|
tree
2018-11-29
M
ark Abrah
a
m
Removed erronous
m
anual
v
ariable handling
commit
|
commitdiff
|
tree
2018-11-28
Mar
k
A
b
r
aham
I
n
tro
d
uce GpuBonde
d
commit
|
commitdiff
|
tree
2018-11-26
M
a
rk A
b
raham
C
lean up initial log output
commit
|
commitdiff
|
tree
2018-11-22
M
a
rk
A
b
rah
a
m
I
ntroduce PpForceWorkload
commit
|
commitdiff
|
tree
2018-11-22
Mark Abraha
m
Merge "
M
erge branch
'
release
-
2019'"
commit
|
commitdiff
|
tree
2018-11-20
M
a
r
k Abraham
P
a
rtial revert of "F
i
x inefficient shell
m
i
nimization"
commit
|
commitdiff
|
tree
2018-11-20
Mark Abr
a
ham
Me
r
ge "Merge release-2019 into ma
s
t
e
r"
commit
|
commitdiff
|
tree
2018-11-19
Ma
r
k
Abra
h
am
Fix ineffic
i
ent shel
l
minimization
commit
|
commitdiff
|
tree
2018-11-15
Mar
k
Abraham
Fi
x
checkpo
i
nt restar
t
of tpr with infinite step count
commit
|
commitdiff
|
tree
2018-11-15
Mark Abr
a
ham
Rel
a
x arb
i
trary tolerance
on rerun test
commit
|
commitdiff
|
tree
2018-11-14
Mark
Abraha
m
Fix OpenC
L
mdrun from installed path
commit
|
commitdiff
|
tree
2018-11-14
M
a
rk
Abraham
More warning suppre
s
sions for QMMM code
commit
|
commitdiff
|
tree
2018-11-09
Mark
A
b
r
aham
D
i
sabled FPE
c
he
c
king for non
-
relea
s
e builds
commit
|
commitdiff
|
tree
2018-11-08
Mark Abraham
Pragma warning suppressins f
o
r
ic
c
+
w
indows
commit
|
commitdiff
|
tree
2018-11-07
Mark Abra
h
am
Suppress
c
lang warni
n
g
s
a
bout QMMM code
commit
|
commitdiff
|
tree
2018-11-05
Mark Abrah
a
m
Make PME OpenCL enabled only for AMD devices
commit
|
commitdiff
|
tree
2018-11-05
M
ark Abraham
Remove sourc
e
f
i
le with no content
commit
|
commitdiff
|
tree
2018-11-02
Mark Abraham
Quiet unu
s
ed v
a
r
i
able warnings
commit
|
commitdiff
|
tree
2018-11-01
Ma
r
k Ab
r
aha
m
Stop using hwloc on ol
d
ARM slave
commit
|
commitdiff
|
tree
2018-11-01
M
ar
k
Abraham
Disable ccache by de
f
ault
commit
|
commitdiff
|
tree
2018-10-30
Ma
r
k Abraham
Improve ccache implem
e
ntat
i
on
commit
|
commitdiff
|
tree
2018-10-30
Mark Abraha
m
Rename to
G
M
X_OPEN
C
L_NB_CLUSTE
R
_SIZE
commit
|
commitdiff
|
tree
2018-10-30
M
ark Abra
h
am
Upd
a
t
e
s to docs for OpenC
L
support
commit
|
commitdiff
|
tree
2018-10-26
Mark
A
brah
a
m
M
erge "Merg
e
branch release-2018 into r
e
lease-2019
.
.
.
commit
|
commitdiff
|
tree
2018-10-26
Mark A
b
raha
m
Mer
g
e branch release-2018 into release-2019
commit
|
commitdiff
|
tree
2018-10-25
Mar
k
Abraham
I
n
troduce ArrayRe
f
WithPaddin
g
commit
|
commitdiff
|
tree
2018-10-22
Mark Abraham
Fix clang
C
UDA warnings
commit
|
commitdiff
|
tree
2018-10-16
Ma
r
k Abrah
a
m
Eliminated
t
_ifunc from t_in
t
e
r
a
ction_fu
n
c
t
ion
commit
|
commitdiff
|
tree
2018-10-16
Mark Abra
h
am
Task a
s
si
g
nmen
t
f
or bond
e
d interact
i
ons on CUDA GPUs
commit
|
commitdiff
|
tree
2018-10-16
Mark Abraham
Fix compiler iss
u
e
s
commit
|
commitdiff
|
tree
2018-10-16
Mark Abraham
Remov
e
d support for NVIDIA CC 2
.
x
d
evices (
c
ode
n
a
m
e
.
.
.
commit
|
commitdiff
|
tree
2018-10-15
M
ar
k
Abraham
I
m
p
rove robustness of end-to-end testing
commit
|
commitdiff
|
tree
2018-10-15
Ma
r
k Abraham
C
r
ea
t
e ExclusionBlocks
commit
|
commitdiff
|
tree
2018-10-15
Mark Abra
h
a
m
De-duplicating
mdrun setup
commit
|
commitdiff
|
tree
2018-10-14
Mark Abraham
F
i
x compiler warnings
commit
|
commitdiff
|
tree
2018-10-13
Mark Abra
h
am
Quiet compiler war
n
i
n
gs
commit
|
commitdiff
|
tree
2018-10-13
Mar
k
Abraham
D
e
precat
e
variou
s
fu
n
c
tionality i
n
GRO
M
A
CS 201
9
commit
|
commitdiff
|
tree
2018-10-12
Mark Abraham
Excl
u
de gmxapi source files fr
o
m
incl
u
de sort
i
ng
commit
|
commitdiff
|
tree
2018-10-11
Mark
A
br
a
ha
m
Fi
x
P
a
dde
d
Vect
o
r issues
commit
|
commitdiff
|
tree
2018-10-11
M
a
rk Abrah
a
m
O
p
e
n
mdrun
l
og file only once
commit
|
commitdiff
|
tree
2018-10-09
Mark Abraha
m
F
i
x DomdecOptions default
commit
|
commitdiff
|
tree
2018-10-08
Ma
r
k Abraham
Disable
FPE
e
xplicitly for TPI forc
e
c
alculation
commit
|
commitdiff
|
tree
2018-10-08
M
ark
A
braham
Implement P
a
d
dedV
e
ctor
commit
|
commitdiff
|
tree
2018-10-08
Mark Abr
a
ham
M
o
re
updates
to tes
t
m
a
trix
commit
|
commitdiff
|
tree
2018-10-08
M
a
r
k Abraham
F
ix make t
e
st
commit
|
commitdiff
|
tree
2018-10-07
M
ark Abraham
Te
s
t w
i
th gcc 8 and cuda 10
commit
|
commitdiff
|
tree
2018-10-05
M
a
r
k Abr
a
ham
C
heck log and othe
r
files differen
t
ly during appendin
g
.
.
.
commit
|
commitdiff
|
tree
2018-10-05
Mark Abraham
Change to
t
est TSAN with cla
n
g an
d
libomp
commit
|
commitdiff
|
tree
2018-10-04
Mark Abrah
a
m
Replac
e
CUDA ca
l
l de
p
recate
d
in CUD
A
10
commit
|
commitdiff
|
tree
2018-10-04
Mark A
b
raham
Extract he
l
per functions for prep
a
ring for
a
p
pending
commit
|
commitdiff
|
tree
2018-10-04
Mark Abraham
Simplify EM u
s
age
o
f
m
debi
n
commit
|
commitdiff
|
tree
2018-10-03
Mark
Abraham
U
s
e fa
s
t returns i
n
md5 computat
i
on
commit
|
commitdiff
|
tree
2018-10-03
Mark Ab
r
aham
Add e
n
d
-
to-end tests o
f
ene
r
gy minimization
commit
|
commitdiff
|
tree
next