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Fix 1D-1pulse support
2019-09-23
Ma
r
k
Abraham
Fix 1D-1
p
ul
s
e support
commit
|
commitdiff
|
tree
2019-09-20
Berk Hess
Fix DD 1
puls
e
check
s
withou
t
DL
B
commit
|
commitdiff
|
tree
2019-09-19
B
erk Hess
Remov
e
charge grou
p
data from t_forcerec
commit
|
commitdiff
|
tree
2019-09-13
Berk Hess
Fix
n
onbo
n
ded-bench compi
l
ation issu
e
commit
|
commitdiff
|
tree
2019-09-12
Berk
Hess
Fix master
n
ot compil
i
ng
commit
|
commitdiff
|
tree
2019-09-05
B
e
rk Hess
Extract DDRank
S
etup
f
rom gmx_d
o
m
d
ec_comm_t
commit
|
commitdiff
|
tree
2019-09-04
Berk Hess
Ext
r
act get
t
i
n
g of DDSystemInfo
commit
|
commitdiff
|
tree
2019-09-04
Berk Hess
Simplify handling of DD bonded distances
commit
|
commitdiff
|
tree
2019-09-04
Berk Hess
Move
c
ons
t
raint and bo
n
ded filtering info int
o
DDSyst
e
mInfo
commit
|
commitdiff
|
tree
2019-09-03
Berk Hess
Extract DDS
y
s
temInfo f
r
om
g
mx_domdec_comm_t
commit
|
commitdiff
|
tree
2019-09-03
Berk Hess
Un
i
fy manual
and a
u
to DD
g
r
id choi
c
es
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Red
u
ce cosine acceleratio
n
q
uantity properly
commit
|
commitdiff
|
tree
2019-08-20
Berk Hess
Fix
missing bon
d
ed forces
wi
t
h CUDA
G
P
Us a
n
d
DD
commit
|
commitdiff
|
tree
2019-08-05
Berk
H
ess
Change F
o
rceOutputs to
a c
l
ass
commit
|
commitdiff
|
tree
2019-08-01
P
a
ul Bau
e
r
Merge release-
2
0
19
into
m
a
ster
commit
|
commitdiff
|
tree
2019-07-31
Berk Hess
R
emove u
n
used CGLO_INITIAL
I
Z
ATION
commit
|
commitdiff
|
tree
2019-07-31
Berk Hess
Remove vcm remo
v
al from comp
u
t
e_globals()
commit
|
commitdiff
|
tree
2019-07-30
Be
r
k
Hess
Use i
n
v
s
qrt and
c
br
t
in free energy kernel
commit
|
commitdiff
|
tree
2019-07-29
Berk Hess
Fix se
g
menta
t
ion fa
u
lt w
i
th cosine p
u
lling
commit
|
commitdiff
|
tree
2019-07-28
B
er
k
Hess
Rem
o
ve
d
gene
r
alized reaction-fi
e
l
d
commit
|
commitdiff
|
tree
2019-07-22
Szilárd Páll
Conditionally pin GPU-rel
a
ted grid da
t
a
commit
|
commitdiff
|
tree
2019-07-05
Berk He
s
s
C
h
ange
a
ffinity en
u
m to enum class
commit
|
commitdiff
|
tree
2019-07-02
B
erk Hess
Refa
c
to
r
thread affinity ch
e
cking
commit
|
commitdiff
|
tree
2019-06-26
Berk Hess
Remove tabulati
o
n from free-
e
ner
g
y
kernel
commit
|
commitdiff
|
tree
2019-06-17
B
erk Hess
R
emove unused nbnxm
i
nclude files
commit
|
commitdiff
|
tree
2019-06-10
Berk Hess
Fix gmx wham with angle geometrie
s
commit
|
commitdiff
|
tree
2019-05-14
B
erk
H
ess
Make
a
ll
do_force_l
o
wlevel() input const
commit
|
commitdiff
|
tree
2019-05-14
Ber
k
H
e
s
s
C
o
rrect user guide p
o
s
t
ion restraint
v
i
rial
commit
|
commitdiff
|
tree
2019-05-04
Be
r
k He
s
s
Remo
v
e PM
E
e
x
clusion correction
commit
|
commitdiff
|
tree
2019-05-03
Berk H
e
s
s
Removed
non-existent AWH mdp opt
i
on
commit
|
commitdiff
|
tree
2019-05-03
Berk Hess
Convert ma
n
age_threadi
n
g_t and g
m
x_enerdata_t to C++
commit
|
commitdiff
|
tree
2019-04-30
B
e
rk Hess
Add con/destructor for t
_
for
c
et
a
ble
commit
|
commitdiff
|
tree
2019-04-30
Berk Hess
Con
v
ert
DispersionCorrecti
o
n to a class
commit
|
commitdiff
|
tree
2019-04-24
Szilár
d
Páll
F
ix C
U
DA fal
l
back shme
m
gather re
d
uction
commit
|
commitdiff
|
tree
2019-04-18
Szilár
d
P
áll
Fix warnings & con
s
olidate de
c
larations
commit
|
commitdiff
|
tree
2019-04-18
M
ark Abraham
M
o
ve pull work struct
o
ut of inputrec
commit
|
commitdiff
|
tree
2019-04-18
Mark Abraham
Improve swapcoord
s
se
s
sion life
t
i
me man
a
gement
commit
|
commitdiff
|
tree
2019-04-17
B
erk Hess
Remove
g
roup scheme s
e
arch code
commit
|
commitdiff
|
tree
2019-04-17
Berk Hess
Simpl
i
f
y vsite
PBC hand
l
ing
commit
|
commitdiff
|
tree
2019-04-16
Szilá
r
d
P
áll
Group s
c
hem
e
related c
l
e
an
u
p
commit
|
commitdiff
|
tree
2019-04-16
Szilár
d
Páll
R
emov
e
Group scheme
nei
g
hbor
s
earch wrapper
commit
|
commitdiff
|
tree
2019-04-16
Paul
Bauer
Fix off-
b
y-one er
r
o
r
i
n gmx clu
s
ter
commit
|
commitdiff
|
tree
2019-03-28
Mark A
b
r
a
ha
m
Move Domd
e
cOpt
i
on
s
into it
s
o
w
n h
e
a
d
e
r
commit
|
commitdiff
|
tree
2019-03-26
Szilárd P
á
ll
Ski
p
PBC calculation when there are no
l
isted forces
commit
|
commitdiff
|
tree
2019-03-26
Szil
á
rd
Páll
do_f
o
rce_cutsVERLET cleanup
commit
|
commitdiff
|
tree
2019-03-25
Berk Hess
Convert n
b
nxn_pa
i
rlist_set_
t
t
o
class PairlistSet
commit
|
commitdiff
|
tree
2019-03-25
Artem Zhmurov
Remove unuse
d
headers
commit
|
commitdiff
|
tree
2019-03-15
B
e
r
k
Hess
Ch
a
nge nbnxn_se
a
r
c
h
t
o class PairSearch
commit
|
commitdiff
|
tree
2019-03-15
Berk
H
ess
Extract DomainSetup from nbnxn_search
commit
|
commitdiff
|
tree
2019-03-14
Berk H
e
ss
Cha
n
ge nbnx
m
macros to const
e
xpr
commit
|
commitdiff
|
tree
2019-03-14
B
e
rk Hess
Mov
e
f
u
nct
i
ons
to grid
s
et
.
cpp
commit
|
commitdiff
|
tree
2019-03-14
Ber
k
Hess
Add nbnxm GridSet
c
l
as
s
commit
|
commitdiff
|
tree
2019-03-12
Berk Hess
Move nbnxm atom macros to atomdata
.
h
commit
|
commitdiff
|
tree
2019-03-07
Mar
k
Abraham
Eliminate mdlib
/
mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-05
Szilárd Páll
R
e
lax OpenCL gath
e
r
kernel bar
r
ier on AMD
commit
|
commitdiff
|
tree
2019-03-05
Berk
H
ess
Move
n
bnxm atomdata typ
e
s to atomdata
.
h
commit
|
commitdiff
|
tree
2019-02-28
Berk Hess
Us
e
unique
_
ptr in nonbonded_verlet_t
commit
|
commitdiff
|
tree
2019-02-27
Berk He
s
s
Cle
a
n up
dispersioncorr
e
ction
.
c
p
p
commit
|
commitdiff
|
tree
2019-02-27
B
erk Hess
Fix
4
co
m
pil
e
rs w
a
rnin
g
s
commit
|
commitdiff
|
tree
2019-02-26
Berk Hess
C
o
rre
c
t
g
ro
m
pp index file error
message
commit
|
commitdiff
|
tree
2019-02-26
Berk Hess
Clean u
p
m
t
op pbc
f
unctions
commit
|
commitdiff
|
tree
2019-02-22
Berk
Hess
F
o
r
malize dynamic pruning with GPU emu
l
ation
commit
|
commitdiff
|
tree
2019-02-19
Paul Bauer
Chang
e
ic
c
-18 to no-hwlo
c
commit
|
commitdiff
|
tree
2019-02-01
Berk Hess
F
ix
i
n
correct LJ rep
u
lsi
o
n force switching on GPUs
commit
|
commitdiff
|
tree
2019-01-23
Berk
H
ess
Fix error with 2D/3D DLB
commit
|
commitdiff
|
tree
2019-01-07
Kevin
Boyd
Cle
a
n
up ekind s
t
ru
c
t
commit
|
commitdiff
|
tree
2019-01-03
Ber
k
Hess
Fix seg
m
entation
fault in D
D
co
d
e
commit
|
commitdiff
|
tree
2018-12-21
Berk Hess
I
m
pro
v
e nbnxn cjFromCi() function
commit
|
commitdiff
|
tree
2018-12-21
Kevin
B
oyd
Free
global_stat at end of do_md
commit
|
commitdiff
|
tree
2018-12-21
Kevi
n
B
oyd
C
all wallcy
c
le co
u
nt
e
r c
l
e
a
nup function
commit
|
commitdiff
|
tree
2018-12-21
Kevin B
o
yd
Fix leak in legacymdrunop
t
i
on
s
commit
|
commitdiff
|
tree
2018-12-21
Kev
i
n Boyd
Fix small leak in forcerec
commit
|
commitdiff
|
tree
2018-12-20
Szilá
r
d
Pá
l
l
Fix
CU
D
A
c
ompiled ta
r
get-device compati
b
ility
c
heck
commit
|
commitdiff
|
tree
2018-12-20
S
zi
l
á
r
d
P
á
l
l
C
orre
c
t CUDA co
m
patibility che
c
k
commit
|
commitdiff
|
tree
2018-12-12
Berk
H
ess
Temporary f
i
x for OpenCL
PME g
a
ther
commit
|
commitdiff
|
tree
2018-12-10
M
ark Abraham
Mak
e
only
mdrun report process I
D
commit
|
commitdiff
|
tree
2018-12-06
Szilá
r
d Páll
Ad
d
Bonded GPU launch over
h
e
a
d
c
y
c
le s
u
bcounter
commit
|
commitdiff
|
tree
2018-12-06
Szilárd Páll
Swap the ord
e
r of GPU bond
e
d
a
n
d
non
b
onded launch
commit
|
commitdiff
|
tree
2018-12-06
Szi
l
árd Pál
l
Fix conditional i
n
nonlocal
n
bnxn GPU work skipping
commit
|
commitdiff
|
tree
2018-12-06
Szilárd Páll
Sp
l
it nbnxn
i
n
p
u
t copy
a
nd kernel
l
aunch
commit
|
commitdiff
|
tree
2018-12-05
S
zilárd Pá
l
l
C
o
rrect thread count
i
n the
P
M
E GPU red
u
ction
commit
|
commitdiff
|
tree
2018-12-05
Berk Hess
Mak
e
lar
g
e PME g
r
i
d
s
work on GPU
commit
|
commitdiff
|
tree
2018-12-03
Paul Bauer
Fix
energy history reading
commit
|
commitdiff
|
tree
2018-11-26
Berk
H
ess
F
i
x FP exception
in
pul
l
cod
e
commit
|
commitdiff
|
tree
2018-11-16
Berk Hess
grompp now checks tau-p>=2*tau-t with NH+
P
R
commit
|
commitdiff
|
tree
2018-11-01
Berk
H
ess
Fix brok
e
n
update groups
commit
|
commitdiff
|
tree
2018-10-31
B
erk Hess
Fix FP exceptio
n
in ene
r
gy redu
c
tion
commit
|
commitdiff
|
tree
2018-10-31
Berk Hess
Correct grompp nstexpanded/nstcalcene
r
gy
check
commit
|
commitdiff
|
tree
2018-10-24
Paul Bauer
U
p
d
a
te QM
gaussian
i
nter
f
ace
commit
|
commitdiff
|
tree
2018-10-23
Ber
k
Hes
s
A
d
d mis
s
ing constr
a
i
n
t term to de
l
t
a
H
commit
|
commitdiff
|
tree
2018-10-13
Mark Abraham
Q
u
iet compiler warni
n
gs
commit
|
commitdiff
|
tree
2018-10-13
Viacheslav Boln
y
kh
Updat
e
d name
o
f
intem
o
lecular
e
xclusions function
commit
|
commitdiff
|
tree
2018-10-13
Mark Abr
a
ham
Depr
e
cate var
i
ou
s
functionality
i
n G
R
OMACS 2019
commit
|
commitdiff
|
tree
2018-10-09
Berk Hess
Fi
x
compil
e
r warning
commit
|
commitdiff
|
tree
2018-10-03
B
e
rk Hess
Remove unn
e
cessary cleari
n
g in
gmxcpp
commit
|
commitdiff
|
tree
2018-10-03
Berk He
s
s
C
on
v
ert
gmx_cp
p
to
C
+
+
commit
|
commitdiff
|
tree
2018-09-30
B
e
rk H
e
ss
Cor
r
ect update
grou
p
angle
param type
commit
|
commitdiff
|
tree
2018-09-29
Mark Abraham
Remove NVML sup
p
ort
commit
|
commitdiff
|
tree
2018-09-29
Szil
á
rd Páll
F
ix
const
r
aints
c
ycle counting
commit
|
commitdiff
|
tree
2018-09-29
B
erk
H
e
ss
R
e
fac
t
o
r
ing
in calc_
v
erle
t
buf
.
cpp
commit
|
commitdiff
|
tree
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