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Move constraint and bonded filtering info into DDSystemInfo
2019-09-04
Berk He
s
s
Move constraint and bonded filtering info into
DDSystemInfo
commit
|
commitdiff
|
tree
2019-09-03
Berk Hess
Extract DDS
y
stemInfo fr
o
m g
m
x_dom
d
ec_comm_t
commit
|
commitdiff
|
tree
2019-09-03
Berk Hes
s
Unify manual and auto DD gri
d
cho
i
ces
commit
|
commitdiff
|
tree
2019-08-20
Mark Ab
r
aham
R
educe cosine accelera
t
ion q
u
antity properly
commit
|
commitdiff
|
tree
2019-08-20
Berk Hess
Fix missing bon
d
ed forces w
i
th CUDA GPUs and
D
D
commit
|
commitdiff
|
tree
2019-08-05
B
erk Hess
Change Force
O
utputs
to
a
class
commit
|
commitdiff
|
tree
2019-08-01
Paul
Bauer
Mer
g
e
re
l
ease-2019 into
master
commit
|
commitdiff
|
tree
2019-07-31
Be
r
k Hess
Re
m
ove
u
nu
s
ed CGLO_INITIALIZATION
commit
|
commitdiff
|
tree
2019-07-31
Berk H
e
ss
Remove
v
c
m
remo
v
al from compute_glob
a
l
s
()
commit
|
commitdiff
|
tree
2019-07-30
Berk Hess
U
se inv
s
qrt and cbrt
in free energy kernel
commit
|
commitdiff
|
tree
2019-07-29
B
er
k
He
s
s
Fix
s
egment
a
tion fault w
i
t
h
cosine
p
ull
i
ng
commit
|
commitdiff
|
tree
2019-07-28
Berk
H
ess
Rem
o
ved generali
z
ed reac
t
io
n
-field
commit
|
commitdiff
|
tree
2019-07-22
Szilár
d
Páll
Condi
t
ionally pin GPU-related grid data
commit
|
commitdiff
|
tree
2019-07-05
B
e
rk
Hess
Change affinity e
n
um
to e
n
um class
commit
|
commitdiff
|
tree
2019-07-02
Berk Hess
Re
f
actor
t
hre
a
d affinity c
h
ecking
commit
|
commitdiff
|
tree
2019-06-26
Berk
H
ess
Remove
tabulati
o
n
f
rom free-energy kernel
commit
|
commitdiff
|
tree
2019-06-17
B
e
rk Hess
Re
m
ove unu
s
ed
n
bnxm includ
e
files
commit
|
commitdiff
|
tree
2019-06-10
Berk Hess
F
i
x gmx
w
ham
with angle g
e
o
metries
commit
|
commitdiff
|
tree
2019-05-14
Berk Hess
Make
all
d
o_
f
o
r
ce_lowlevel() input const
commit
|
commitdiff
|
tree
2019-05-14
B
erk H
e
ss
Corre
c
t
u
ser g
u
ide postion restraint virial
commit
|
commitdiff
|
tree
2019-05-04
Berk
H
ess
Remove PME e
x
clu
s
io
n
correction
commit
|
commitdiff
|
tree
2019-05-03
Berk Hess
Removed non-existent AWH mdp
o
ption
commit
|
commitdiff
|
tree
2019-05-03
Berk Hess
Convert
m
a
na
g
e_threading_t a
n
d gmx_enerd
a
ta_t to C++
commit
|
commitdiff
|
tree
2019-04-30
Berk Hess
A
d
d con/de
s
tructor for t_forcetable
commit
|
commitdiff
|
tree
2019-04-30
Berk Hess
Conv
e
rt Dis
p
er
s
ion
C
orrection to a class
commit
|
commitdiff
|
tree
2019-04-24
Szilá
r
d Páll
Fix
C
UDA fallback
sh
m
em ga
t
her
r
eduction
commit
|
commitdiff
|
tree
2019-04-18
Szi
l
árd Páll
Fix warnin
g
s & consoli
d
a
t
e declarat
i
on
s
commit
|
commitdiff
|
tree
2019-04-18
Mark Abraham
Mo
v
e pull work st
r
uct out of in
p
utrec
commit
|
commitdiff
|
tree
2019-04-18
Mark Abr
a
ham
Im
p
ro
v
e swapcoor
d
s s
e
ssion l
i
fetime ma
n
a
g
emen
t
commit
|
commitdiff
|
tree
2019-04-17
B
e
r
k
H
ess
Remove group scheme search code
commit
|
commitdiff
|
tree
2019-04-17
Be
r
k Hess
Si
m
plify vsite PBC handling
commit
|
commitdiff
|
tree
2019-04-16
Szilá
r
d Pá
l
l
G
roup scheme related cleanu
p
commit
|
commitdiff
|
tree
2019-04-16
Szilárd Páll
Re
m
ove Group scheme neighbor
search wrapper
commit
|
commitdiff
|
tree
2019-04-16
Paul Bau
e
r
Fix off-
b
y-one er
r
or
in gmx clu
s
te
r
commit
|
commitdiff
|
tree
2019-03-28
Ma
r
k A
b
raham
Move DomdecOptions into its
o
wn header
commit
|
commitdiff
|
tree
2019-03-26
Szilárd Páll
Skip PBC calculation when the
r
e are no li
s
ted force
s
commit
|
commitdiff
|
tree
2019-03-26
S
zilárd Pá
l
l
do_
f
orce_cutsVERLET cleanup
commit
|
commitdiff
|
tree
2019-03-25
Berk Hess
Co
n
vert n
b
nxn_pairli
s
t_set_t to cla
s
s Pair
l
i
stSet
commit
|
commitdiff
|
tree
2019-03-25
Art
e
m Zhmurov
Remov
e
unu
s
ed
head
e
rs
commit
|
commitdiff
|
tree
2019-03-15
B
e
rk Hes
s
C
h
ange nbn
x
n_search to class
P
airSearch
commit
|
commitdiff
|
tree
2019-03-15
Berk Hess
Extract Doma
i
n
S
etup
f
rom nbnxn_se
a
rch
commit
|
commitdiff
|
tree
2019-03-14
Berk
Hess
Change n
b
nxm
macros to conste
x
p
r
commit
|
commitdiff
|
tree
2019-03-14
B
e
rk Hess
M
ove functions
t
o gridset
.
cpp
commit
|
commitdiff
|
tree
2019-03-14
Berk He
s
s
Add nbn
x
m Gri
d
Set class
commit
|
commitdiff
|
tree
2019-03-12
Berk He
s
s
Move
n
b
nxm atom macros t
o
atomdata
.
h
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraham
Eliminate mdlib/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-05
Szilárd Páll
Relax OpenCL gat
h
e
r kernel barrier on AMD
commit
|
commitdiff
|
tree
2019-03-05
B
e
rk Hess
M
ove nbn
x
m a
t
om
d
ata
types to atomdata
.
h
commit
|
commitdiff
|
tree
2019-02-28
Berk
Hess
Use unique_ptr in nonbonded_verlet_t
commit
|
commitdiff
|
tree
2019-02-27
Berk Hess
Clean up dispersioncorre
c
tion
.
cpp
commit
|
commitdiff
|
tree
2019-02-27
Berk Hess
Fix 4 compilers
warning
s
commit
|
commitdiff
|
tree
2019-02-26
Berk Hess
Correct gro
m
pp index file error message
commit
|
commitdiff
|
tree
2019-02-26
Berk Hess
Clean
up mt
o
p
pbc fu
n
c
tion
s
commit
|
commitdiff
|
tree
2019-02-22
Berk
H
ess
Formalize dy
n
amic pruning
wit
h
G
P
U
e
mulation
commit
|
commitdiff
|
tree
2019-02-19
Paul
Bauer
Change icc-1
8
to no-hwloc
commit
|
commitdiff
|
tree
2019-02-01
Berk Hess
Fix inc
o
rrect LJ rep
u
l
s
ion for
c
e s
w
itching on GPUs
commit
|
commitdiff
|
tree
2019-01-23
Berk Hess
F
i
x error with 2D/
3
D
DLB
commit
|
commitdiff
|
tree
2019-01-07
Kevin Boy
d
Clea
n
up ek
i
nd stru
c
t
commit
|
commitdiff
|
tree
2019-01-03
Berk Hess
Fix s
e
g
mentation f
a
ult in DD c
o
de
commit
|
commitdiff
|
tree
2018-12-21
Berk
H
ess
I
m
prove
n
bnxn cjFromCi()
fun
c
tion
commit
|
commitdiff
|
tree
2018-12-21
Ke
v
i
n Boyd
Free glo
b
al_stat a
t
end
o
f
do_md
commit
|
commitdiff
|
tree
2018-12-21
Kevi
n
Boyd
Call w
a
llc
y
cl
e
counte
r
c
leanup function
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boy
d
Fix leak in legacym
d
runoptions
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boy
d
Fix small
leak in forcerec
commit
|
commitdiff
|
tree
2018-12-20
Szilárd
Páll
Fix
CU
D
A
compiled tar
g
et-devi
c
e
compatibili
t
y ch
e
ck
commit
|
commitdiff
|
tree
2018-12-20
Szilá
r
d Páll
Cor
r
e
c
t CU
D
A compa
t
ibility c
h
eck
commit
|
commitdiff
|
tree
2018-12-12
Berk H
e
s
s
Tem
p
orary fix for Ope
n
CL
PM
E
g
at
h
er
commit
|
commitdiff
|
tree
2018-12-10
Ma
r
k Abr
a
h
a
m
Make only
m
d
run r
e
po
r
t process ID
commit
|
commitdiff
|
tree
2018-12-06
Szilárd
P
áll
Add B
o
nded GPU
l
aunch overhead
c
y
c
le sub
c
ount
e
r
commit
|
commitdiff
|
tree
2018-12-06
Szil
á
rd Páll
Swap the
o
rder of GPU bo
n
d
e
d and nonbonded laun
c
h
commit
|
commitdiff
|
tree
2018-12-06
Szilárd Páll
Fix conditional
in nonlocal nbnxn GPU work skipping
commit
|
commitdiff
|
tree
2018-12-06
Szi
l
árd Páll
Split nbnxn input
c
opy an
d
kernel launch
commit
|
commitdiff
|
tree
2018-12-05
Szilárd Pá
l
l
Correct
th
r
ead count in
the PME GPU r
e
d
uct
i
on
commit
|
commitdiff
|
tree
2018-12-05
Berk H
e
ss
Make
lar
g
e
PME g
r
i
d
s wo
r
k on
G
PU
commit
|
commitdiff
|
tree
2018-12-03
Paul Bauer
Fix
energy history re
a
ding
commit
|
commitdiff
|
tree
2018-11-26
Berk He
s
s
Fix FP exception in pull code
commit
|
commitdiff
|
tree
2018-11-16
Berk Hess
grompp now checks tau-p>=2*tau
-
t wi
t
h
NH+PR
commit
|
commitdiff
|
tree
2018-11-01
B
erk
Hess
Fix broken u
p
date groups
commit
|
commitdiff
|
tree
2018-10-31
Berk Hess
F
ix FP excepti
o
n
in energy reducti
o
n
commit
|
commitdiff
|
tree
2018-10-31
Berk Hess
Co
r
rect grompp nstexpanded/nstcalcenergy check
commit
|
commitdiff
|
tree
2018-10-24
Paul Bauer
Update QM gaussian interf
a
ce
commit
|
commitdiff
|
tree
2018-10-23
Ber
k
Hes
s
A
d
d missing constraint ter
m
to deltaH
commit
|
commitdiff
|
tree
2018-10-13
Mark Abraham
Quiet compiler warning
s
commit
|
commitdiff
|
tree
2018-10-13
Viach
e
s
l
av Boln
y
kh
U
pdated
name of int
e
m
o
lecu
l
ar exclusi
o
ns fu
n
ction
commit
|
commitdiff
|
tree
2018-10-13
Mark
Abr
a
ham
D
e
precate variou
s
func
t
iona
l
ity
i
n GROM
A
CS 2019
commit
|
commitdiff
|
tree
2018-10-09
B
e
rk Hess
Fix
c
o
mpiler warning
commit
|
commitdiff
|
tree
2018-10-03
Berk
Hess
Remove unneces
s
ary
c
learin
g
in gmx
c
pp
commit
|
commitdiff
|
tree
2018-10-03
Berk Hess
Conv
e
rt gmx
_
cpp
to C
+
+
commit
|
commitdiff
|
tree
2018-09-30
Berk Hess
Correct upd
a
te gro
u
p angle param type
commit
|
commitdiff
|
tree
2018-09-29
Mark Abraham
Remove NVML
s
u
p
p
o
r
t
commit
|
commitdiff
|
tree
2018-09-29
Szilá
r
d Páll
Fix co
n
s
t
raints cycle counting
commit
|
commitdiff
|
tree
2018-09-29
Berk
He
s
s
Refact
o
ring in calc_verletbuf
.
cpp
commit
|
commitdiff
|
tree
2018-09-20
Paul Baue
r
Always use
mtop
constructor
commit
|
commitdiff
|
tree
2018-09-20
Berk Hess
Fix type bug in
t
rilinic DD
code
commit
|
commitdiff
|
tree
2018-09-19
B
e
rk Hess
Con
v
ert gmx_cmap_t to
C
++
commit
|
commitdiff
|
tree
2018-09-19
Berk Hess
C
onvert gmx_ffpara
m
s
_t to C++
commit
|
commitdiff
|
tree
2018-09-18
B
erk Hess
Refa
c
t
o
r ddbox ha
n
dli
n
g
commit
|
commitdiff
|
tree
2018-09-17
Berk Hess
Change pointers t
o
Int
e
ractionList
t
o
r
eferences
commit
|
commitdiff
|
tree
2018-09-14
B
erk Hess
R
e
f
actor
g
e
tAtomGroupDistribution()
commit
|
commitdiff
|
tree
2018-09-14
Berk Hess
Chan
g
e gmx_moltype_t
.
i
l
i
s
t
to InteractionLists
commit
|
commitdiff
|
tree
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