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Fix small leak in forcerec
2018-12-21
Ke
v
in Boyd
Fix small
l
e
a
k
i
n
forcerec
commit
|
commitdiff
|
tree
2018-12-12
Ber
k
He
s
s
T
empora
r
y fi
x
fo
r
OpenCL
PM
E
gather
commit
|
commitdiff
|
tree
2018-12-10
M
ar
k
Abra
h
am
Make
o
n
l
y mdrun re
p
ort pr
o
ces
s
ID
commit
|
commitdiff
|
tree
2018-12-06
Szilárd P
á
ll
Add
B
onded
GPU launch
overhead cy
c
le s
u
bcoun
t
er
commit
|
commitdiff
|
tree
2018-12-06
S
z
ilárd Pá
l
l
S
wap the orde
r
of GPU bonded and
nonbon
d
ed la
u
nch
commit
|
commitdiff
|
tree
2018-12-06
Szilárd Páll
Fix conditional in nonlocal nbnxn GPU
work skipping
commit
|
commitdiff
|
tree
2018-12-06
Szi
l
á
rd Páll
Split nbnxn input cop
y
and kernel
launch
commit
|
commitdiff
|
tree
2018-12-05
Szilárd
P
áll
Correct thread
c
ount in the PME GP
U
reducti
o
n
commit
|
commitdiff
|
tree
2018-12-03
Paul Bauer
Fix energy hi
s
tory re
a
ding
commit
|
commitdiff
|
tree
2018-11-26
Berk Hess
Fix FP ex
c
eption in pull co
d
e
commit
|
commitdiff
|
tree
2018-11-16
Berk Hess
grompp now che
c
ks t
a
u-p>=2*
t
a
u
-t wi
t
h NH+PR
commit
|
commitdiff
|
tree
2018-11-01
B
e
r
k Hess
Fix
b
r
o
ken updat
e
groups
commit
|
commitdiff
|
tree
2018-10-31
B
erk
H
ess
Fix FP exception in energ
y
reduc
t
i
on
commit
|
commitdiff
|
tree
2018-10-31
Be
r
k Hess
C
o
rrect grompp nste
x
pande
d
/nstc
a
lcenergy ch
e
ck
commit
|
commitdiff
|
tree
2018-10-24
P
aul Bauer
Update QM gaussia
n
interface
commit
|
commitdiff
|
tree
2018-10-23
Be
r
k H
e
s
s
Add
m
issing constraint term to del
t
aH
commit
|
commitdiff
|
tree
2018-10-13
Mar
k
Ab
r
aham
Q
u
iet
c
ompiler warnings
commit
|
commitdiff
|
tree
2018-10-13
Viache
s
lav
Bolnykh
Updated name of
i
n
temolec
u
lar e
x
clus
i
o
n
s function
commit
|
commitdiff
|
tree
2018-10-13
Mark Abraham
Deprecate various functionality
in GROM
A
CS 20
1
9
commit
|
commitdiff
|
tree
2018-10-09
Berk Hess
Fi
x
compiler
warn
i
ng
commit
|
commitdiff
|
tree
2018-10-03
B
er
k
Hess
Re
m
ove unnecessar
y
clearing in gmxcpp
commit
|
commitdiff
|
tree
2018-10-03
Ber
k
Hess
Convert
gmx_c
p
p to C++
commit
|
commitdiff
|
tree
2018-09-30
Berk H
e
ss
Correct upda
t
e gro
u
p
a
ngle param
type
commit
|
commitdiff
|
tree
2018-09-29
Mark Abr
a
ham
Remove NVM
L
suppo
r
t
commit
|
commitdiff
|
tree
2018-09-29
Szilá
r
d Páll
Fix
const
r
ai
n
ts cyc
l
e
c
o
u
nt
i
n
g
commit
|
commitdiff
|
tree
2018-09-29
B
e
rk Hess
Refactoring
in ca
l
c_verletbuf
.
cpp
commit
|
commitdiff
|
tree
2018-09-20
P
a
ul Bau
e
r
Always use mtop constru
c
t
o
r
commit
|
commitdiff
|
tree
2018-09-20
Berk H
e
ss
Fix t
y
pe bug in
trilinic DD cod
e
commit
|
commitdiff
|
tree
2018-09-19
Berk Hess
Convert
gmx_cma
p
_t to C++
commit
|
commitdiff
|
tree
2018-09-19
Ber
k
Hes
s
Con
v
ert g
m
x_ffpar
a
m
s_t to
C
++
commit
|
commitdiff
|
tree
2018-09-18
B
e
rk
Hes
s
Ref
a
ctor ddbox handling
commit
|
commitdiff
|
tree
2018-09-17
Berk Hess
C
hange point
e
rs to Intera
c
tionList to refere
n
c
e
s
commit
|
commitdiff
|
tree
2018-09-14
Berk Hess
R
efactor
g
et
A
to
m
GroupDistribution()
commit
|
commitdiff
|
tree
2018-09-14
Berk Hess
Chang
e
gmx_m
o
ltype_t
.
ilist to Inte
r
acti
o
nList
s
commit
|
commitdiff
|
tree
2018-09-10
Berk Hess
Fix PME forces with
FE wi
t
hout pert
u
rbed
q
/LJ
commit
|
commitdiff
|
tree
2018-08-24
Berk
H
ess
Rep
l
ace gmx_
h
ash_t by HashedMap
commit
|
commitdiff
|
tree
2018-08-24
Berk Hess
M
e
rge "M
e
rge branch release-2018"
commit
|
commitdiff
|
tree
2018-08-24
Berk
Hess
A
dd
size opti
m
ization
to H
a
shedMap
commit
|
commitdiff
|
tree
2018-08-24
Berk Hess
Add tests f
o
r
HashedMap
commit
|
commitdiff
|
tree
2018-08-22
Berk Hess
Fi
x
mi
s
sing inte
r
actions with
G
PU
and DD
commit
|
commitdiff
|
tree
2018-08-21
B
erk Hess
Fixed
m
drun segv with QM/
M
M ONIOM schem
e
commit
|
commitdiff
|
tree
2018-08-20
Ber
k
Hess
R
e
move compa
c
t
i
n
g from
DD redistribute
commit
|
commitdiff
|
tree
2018-08-20
Berk Hess
Fix clang
n
a
mes
p
ac
e
commen
t
warning
commit
|
commitdiff
|
tree
2018-08-20
Roland Schulz
Remove
m
acros in utility/tests/arra
y
ref
commit
|
commitdiff
|
tree
2018-08-18
Berk Hess
Add
c
heck for pull group PBC to
gr
o
mp
p
commit
|
commitdiff
|
tree
2018-08-15
Sz
i
lárd Páll
Impro
v
e GPU detection sanity check er
r
or message
commit
|
commitdiff
|
tree
2018-07-02
M
a
rk Abraham
Remove some pieces from forcerec
.
h
commit
|
commitdiff
|
tree
2018-07-02
Berk He
s
s
Fi
x
recent b
u
g with 2D/3D DLB
commit
|
commitdiff
|
tree
2018-06-28
Berk
H
ess
Rename atomGroups in
g
mx_domde
c
_
t t
o
at
o
m
Grouping
commit
|
commitdiff
|
tree
2018-06-27
Berk
H
ess
Ba
s
e v
a
cuu
m
DD on at
o
m coordinate
s
commit
|
commitdiff
|
tree
2018-06-27
Berk Hess
Correct DD
zon
e
size loop bound
commit
|
commitdiff
|
tree
2018-06-25
M
a
r
k Abraham
Tes
t
both i
n
te
r
nal and ex
t
ernal clFF
T
build in Je
n
kins
commit
|
commitdiff
|
tree
2018-06-25
Mark Abra
h
a
m
F
ix unused variable warnings
commit
|
commitdiff
|
tree
2018-06-14
K
evin Boyd
C
h
a
nged
document
a
t
i
o
n
on comm
o
n
errors
d
uring minim
i
zation
commit
|
commitdiff
|
tree
2018-06-14
Berk
Hess
Minimization
n
ow detects i
n
f
i
nite forces
commit
|
commitdiff
|
tree
2018-06-05
Mark Abrah
a
m
Sep
a
rate flex
i
bl
e
c
o
n
s
tr
a
i
nt co
u
nting
commit
|
commitdiff
|
tree
2018-06-04
Mark Abraham
R
emove
r
edund
a
n
t shell-code fatal
errors
commit
|
commitdiff
|
tree
2018-06-04
Berk Hess
Fix segv
i
n AWH er
r
or message
commit
|
commitdiff
|
tree
2018-05-24
M
ark Abraham
Move
responsibility f
o
r bonded
t
hreading decomposition
commit
|
commitdiff
|
tree
2018-05-24
Berk Hess
Change
n
bs in n
b
v
t
o
std::un
i
que
commit
|
commitdiff
|
tree
2018-05-24
B
e
rk Hess
Convert gmx_d
o
m
d
ec
_
master_t to
C++
commit
|
commitdiff
|
tree
2018-05-18
Berk Hess
C
lean up in nbnx
n
_
gr
i
d
.
c
p
p
commit
|
commitdiff
|
tree
2018-05-15
Berk Hes
s
Cl
e
a
n
up PME doma
i
n count pass
i
ng
commit
|
commitdiff
|
tree
2018-05-03
Berk Hess
Enable S
I
MD version of update
commit
|
commitdiff
|
tree
2018-04-24
Berk Hess
Fix indexing iss
u
e in the p
u
l
l code
commit
|
commitdiff
|
tree
2018-04-03
Berk Hess
C
hange wa
r
ninp filenm to std::string
commit
|
commitdiff
|
tree
2018-04-03
Berk Hess
Do not calculate COM for pull
g
r
o
up 0
commit
|
commitdiff
|
tree
2018-03-20
Berk Hess
Fix gmx dump AWH formatti
n
g i
s
sue
commit
|
commitdiff
|
tree
2018-03-20
Al
e
ks
e
i
Iupinov
Cl
a
rif
y
the mdrun GP
U
optio
n
s docs
commit
|
commitdiff
|
tree
2018-03-16
A
le
k
sei Iupinov
R
e
stor
e
the
l
o
st mc_temp check
i
n grompp
commit
|
commitdiff
|
tree
2018-03-15
Berk Hess
F
i
x vir
i
al
w
ith exter
n
al pull potential and MPI
commit
|
commitdiff
|
tree
2018-03-14
Berk Hes
s
F
ix COM pulling with ex
t
ernal po
t
e
ntial with #ranks>3
2
commit
|
commitdiff
|
tree
2018-03-14
Berk Hess
Fi
x
pu
l
l bug with geometry=directi
o
n-periodic
commit
|
commitdiff
|
tree
2018-03-07
B
er
k
Hess
Fix memory leak in PME
commit
|
commitdiff
|
tree
2018-03-05
Berk Hess
Work around gcc bug with group ker
n
e
l tables
commit
|
commitdiff
|
tree
2018-03-05
Berk Hess
Leave nu
l
l
p
tr opt in
t_filenm
commit
|
commitdiff
|
tree
2018-03-02
Berk Hess
Fix cppch
e
ck warning
commit
|
commitdiff
|
tree
2018-03-02
Berk Hess
F
i
x AWH bia
s
-shar
i
ng with parallel simulatio
n
commit
|
commitdiff
|
tree
2018-03-01
Berk Hess
Fix mdrun
m
u
ltisim with
separate PME ranks
commit
|
commitdiff
|
tree
2018-02-22
Berk
He
s
s
Simplify mdrun tMPI thread spawning
commit
|
commitdiff
|
tree
2018-02-19
Mark Abr
a
ham
Remove
c
y
cle suppression
commit
|
commitdiff
|
tree
2018-02-19
M
ark
Abraha
m
Disallo
w
ed cha
n
ge
o
f
en
s
emble for checkpoint
r
e
start
commit
|
commitdiff
|
tree
2018-02-14
M
ark Abra
h
am
Fix bug i
n
checkpoint error ch
e
cking
commit
|
commitdiff
|
tree
2018-02-12
Szilárd
P
á
l
l
Remove si
n
g
l
e/multi co
m
p
i
lation unit switching logic
commit
|
commitdiff
|
tree
2018-02-12
Szilárd P
á
ll
R
emove
t
exture reference support in the CUDA
commit
|
commitdiff
|
tree
2018-02-08
Berk
Hess
Allow bond
s
with d
i
stance=0
commit
|
commitdiff
|
tree
2018-02-06
Alek
s
ei I
u
pinov
Only
se
t
u
p
E
w
ald in the generic group kernel if it
.
.
.
commit
|
commitdiff
|
tree
2018-02-05
Ber
k
Hess
Set cutoff modifier
s
in forcerec
commit
|
commitdiff
|
tree
2018-02-05
Berk Hess
Fix assertion f
a
ilur
e
i
n
T
P
I
commit
|
commitdiff
|
tree
2018-01-30
Mar
k
Abraham
Replace macr
o
s for multi-sim
commit
|
commitdiff
|
tree
2018-01-18
Aleksei Iupinov
Got rid of manual
memory m
a
nagement in the PME overlap
.
.
.
commit
|
commitdiff
|
tree
2018-01-18
Aleksei
Iup
i
no
v
Re-enable multi-ran
k
PME tests
(
with the file r
a
ce
.
.
.
commit
|
commitdiff
|
tree
2018-01-18
Be
r
k
Hess
Add
che
c
k i
n
g
r
ompp to avoid assertion failure
commit
|
commitdiff
|
tree
2018-01-17
B
e
rk He
s
s
Rep
l
a
c
e stderr prints in filenm
.
cpp by a
s
sert
s
commit
|
commitdiff
|
tree
2018-01-16
B
erk Hess
Remove tumbling ice-cube warning
with SD
commit
|
commitdiff
|
tree
2018-01-12
Sz
i
lárd Pá
l
l
Cal
l
GPU profiler r
e
set on
s
eparate PME ranks
commit
|
commitdiff
|
tree
2018-01-09
B
erk H
e
ss
Reword CPU/GPU imbalance n
o
t
e
s
commit
|
commitdiff
|
tree
2018-01-09
Mark Abraham
D
e
activate a
u
toselect of PME on GPU o
n
separate rank
commit
|
commitdiff
|
tree
2018-01-08
Berk He
s
s
Fix
t
r
iclinic domain decomp
o
s
i
ti
o
n bug
commit
|
commitdiff
|
tree
2017-12-19
Berk Hess
Make
acceleration
c
orrec
t
i
on VCM mode work
commit
|
commitdiff
|
tree
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