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Fix small leak in forcerec
2018-12-21
K
e
v
in B
o
yd
Fix
s
mall
leak in
f
orcerec
commit
|
commitdiff
|
tree
2018-12-12
Berk Hess
Temporary fix for
OpenCL P
M
E gather
commit
|
commitdiff
|
tree
2018-12-10
Ma
r
k Abraha
m
Make only
m
drun r
e
port process I
D
commit
|
commitdiff
|
tree
2018-12-06
Szilá
r
d Páll
Add Bonded G
P
U
l
a
un
c
h o
v
erhead cycle sub
c
ounter
commit
|
commitdiff
|
tree
2018-12-06
Szilárd P
á
ll
Swap the o
r
der
o
f GPU bonded and nonbonded laun
c
h
commit
|
commitdiff
|
tree
2018-12-06
Szilárd Páll
Fix con
d
itional in
nonlocal nbnxn GPU work sk
i
pp
i
ng
commit
|
commitdiff
|
tree
2018-12-06
Szilá
r
d Páll
S
plit nb
n
xn input
c
opy and kernel
launch
commit
|
commitdiff
|
tree
2018-12-05
S
z
ilárd Páll
Correct thre
a
d coun
t
in the P
M
E GPU red
u
ct
i
o
n
commit
|
commitdiff
|
tree
2018-12-03
Pau
l
Ba
u
er
Fix energy history reading
commit
|
commitdiff
|
tree
2018-11-26
Berk H
e
ss
Fix FP exception
in pull
code
commit
|
commitdiff
|
tree
2018-11-16
Be
r
k H
e
ss
grompp
n
ow checks
tau-p>=2*tau-t wi
t
h
NH+PR
commit
|
commitdiff
|
tree
2018-11-01
Berk Hess
Fix bro
k
en u
p
date g
r
oups
commit
|
commitdiff
|
tree
2018-10-31
Ber
k
Hess
Fix FP exce
p
tion i
n
energy red
u
c
tion
commit
|
commitdiff
|
tree
2018-10-31
Be
r
k Hess
C
o
rrect grompp nst
e
xpanded/nstc
a
l
cen
e
rgy
check
commit
|
commitdiff
|
tree
2018-10-24
P
aul Bauer
U
pdate QM
g
a
u
ssian interf
a
ce
commit
|
commitdiff
|
tree
2018-10-23
Berk
He
s
s
Add missing c
o
n
s
t
raint term to deltaH
commit
|
commitdiff
|
tree
2018-10-13
Mark
Abraham
Quiet co
m
piler warning
s
commit
|
commitdiff
|
tree
2018-10-13
Viaches
l
av
Bo
l
nykh
Up
d
ated
n
a
m
e of intemolec
u
lar exc
l
usions f
u
n
c
tion
commit
|
commitdiff
|
tree
2018-10-13
Mark Ab
r
aham
Depreca
t
e vario
u
s
funct
i
ona
l
i
ty
in GROMA
C
S 2019
commit
|
commitdiff
|
tree
2018-10-09
Berk
Hess
Fi
x
compile
r
wa
r
ning
commit
|
commitdiff
|
tree
2018-10-03
Berk Hess
Re
m
ove unne
c
essa
r
y clearing in gmxcpp
commit
|
commitdiff
|
tree
2018-10-03
Berk Hess
C
o
nvert
gmx_c
p
p to C++
commit
|
commitdiff
|
tree
2018-09-30
Berk Hess
Correct update
g
roup
an
g
le
p
aram type
commit
|
commitdiff
|
tree
2018-09-29
M
ark
A
braham
Remov
e
NVML support
commit
|
commitdiff
|
tree
2018-09-29
Szil
á
rd
Pá
l
l
Fix con
s
traints cycle cou
n
ting
commit
|
commitdiff
|
tree
2018-09-29
Berk
Hess
R
e
factoring in
c
alc
_
verletbuf
.
c
pp
commit
|
commitdiff
|
tree
2018-09-20
Pa
u
l Ba
u
er
Always use mtop constructor
commit
|
commitdiff
|
tree
2018-09-20
Berk
Hess
Fix typ
e
b
u
g in t
r
ilinic DD
code
commit
|
commitdiff
|
tree
2018-09-19
Berk Hess
Conver
t
gm
x
_cmap_t to C++
commit
|
commitdiff
|
tree
2018-09-19
Berk H
e
ss
Co
n
v
e
rt gmx
_
ffparams_t to C+
+
commit
|
commitdiff
|
tree
2018-09-18
Berk Hess
Refactor ddbox handling
commit
|
commitdiff
|
tree
2018-09-17
B
erk He
s
s
Change
pointe
r
s to InteractionList to references
commit
|
commitdiff
|
tree
2018-09-14
B
erk Hes
s
Refactor
g
etAtomGroupDistri
b
ution()
commit
|
commitdiff
|
tree
2018-09-14
Ber
k
Hess
Cha
n
ge gmx_moltype_t
.
i
list to
Interac
t
i
onLists
commit
|
commitdiff
|
tree
2018-09-10
Be
r
k Hess
Fix
PME
f
orc
e
s with FE wi
t
hout perturb
e
d q/L
J
commit
|
commitdiff
|
tree
2018-08-24
Berk He
s
s
Replace gmx_hash_t by
Has
h
edMap
commit
|
commitdiff
|
tree
2018-08-24
Berk Hess
Merge "Merge
branch re
l
ease-2018"
commit
|
commitdiff
|
tree
2018-08-24
B
e
rk Hess
Add size opti
m
ization to HashedMap
commit
|
commitdiff
|
tree
2018-08-24
Ber
k
Hess
Add
test
s
for Has
h
edM
a
p
commit
|
commitdiff
|
tree
2018-08-22
B
erk Hes
s
Fix missing in
t
eractions with
G
PU and DD
commit
|
commitdiff
|
tree
2018-08-21
B
e
rk He
s
s
F
ix
e
d mdrun segv
with QM/MM
ONIOM scheme
commit
|
commitdiff
|
tree
2018-08-20
Berk H
e
ss
Remove compacting from D
D
redistribute
commit
|
commitdiff
|
tree
2018-08-20
Be
r
k Hess
Fix clang
namespace c
o
mment warning
commit
|
commitdiff
|
tree
2018-08-20
R
o
land Schulz
Remove macros in utility
/
tests/
a
rrayref
commit
|
commitdiff
|
tree
2018-08-18
Berk Hess
Ad
d
check
for pull grou
p
P
B
C to grompp
commit
|
commitdiff
|
tree
2018-08-15
S
z
ilárd Páll
Improv
e
GPU
d
etecti
o
n sanity chec
k
error message
commit
|
commitdiff
|
tree
2018-07-02
Mark
A
braham
Remove some pi
e
ces from forcerec
.
h
commit
|
commitdiff
|
tree
2018-07-02
Berk
He
s
s
Fix r
e
ce
n
t bug
with
2
D
/
3D
DL
B
commit
|
commitdiff
|
tree
2018-06-28
Berk
He
s
s
R
ename atomGroups in gmx_domde
c
_t
t
o
atomGroupi
n
g
commit
|
commitdiff
|
tree
2018-06-27
Berk Hess
B
a
se
v
acuum DD on at
o
m
coord
i
nat
e
s
commit
|
commitdiff
|
tree
2018-06-27
B
e
rk Hess
Correct
D
D zone size loo
p
b
o
u
nd
commit
|
commitdiff
|
tree
2018-06-25
M
a
rk Abrah
a
m
Test both internal and external clFFT build in Jenkins
commit
|
commitdiff
|
tree
2018-06-25
Mar
k
Abraham
Fix u
n
used variable
w
arning
s
commit
|
commitdiff
|
tree
2018-06-14
K
evin Boyd
Chang
e
d documentation on com
m
on er
r
ors d
u
r
i
n
g
m
i
n
i
m
ization
commit
|
commitdiff
|
tree
2018-06-14
Berk Hess
Mini
m
i
zation now
detects
i
nfinite forces
commit
|
commitdiff
|
tree
2018-06-05
Mark Abraham
Separate
f
l
e
xible constraint counting
commit
|
commitdiff
|
tree
2018-06-04
Mark Abraham
Remove
r
edu
n
da
n
t s
h
ell-c
o
de fata
l
errors
commit
|
commitdiff
|
tree
2018-06-04
B
e
rk Hess
Fix
s
e
gv in AW
H
error
m
essage
commit
|
commitdiff
|
tree
2018-05-24
Mark Abraham
M
o
ve responsib
i
lity for bonded thr
e
ading decomp
o
si
t
ion
commit
|
commitdiff
|
tree
2018-05-24
Berk Hess
Change nbs
i
n
nbv to std::u
n
i
q
ue
commit
|
commitdiff
|
tree
2018-05-24
Berk Hess
Convert
g
m
x_dom
d
ec_maste
r
_t t
o
C
+
+
commit
|
commitdiff
|
tree
2018-05-18
Berk Hess
C
lean up
i
n
nb
n
xn_grid
.
cpp
commit
|
commitdiff
|
tree
2018-05-15
Berk Hess
Clean up
P
ME d
o
m
a
in cou
n
t
pas
s
ing
commit
|
commitdiff
|
tree
2018-05-03
B
erk Hess
Enable S
I
MD
v
ersion of
upda
t
e
commit
|
commitdiff
|
tree
2018-04-24
Berk He
s
s
Fix inde
x
in
g
i
s
sue
i
n the pu
l
l code
commit
|
commitdiff
|
tree
2018-04-03
Berk Hess
Change warninp
f
ilenm to std::
s
tring
commit
|
commitdiff
|
tree
2018-04-03
Berk Hess
Do not calculate COM
f
or pull group 0
commit
|
commitdiff
|
tree
2018-03-20
Berk He
s
s
Fix gmx dump
A
W
H
f
orm
a
tting is
s
u
e
commit
|
commitdiff
|
tree
2018-03-20
Alekse
i
Iupinov
C
l
a
r
ify the mdrun GPU option
s
docs
commit
|
commitdiff
|
tree
2018-03-16
Aleksei I
u
p
i
n
ov
Res
t
ore the lost m
c
_te
m
p
c
h
eck in gr
o
m
p
p
commit
|
commitdiff
|
tree
2018-03-15
Ber
k
H
e
ss
Fix virial with
e
x
t
erna
l
pull potential
and
MPI
commit
|
commitdiff
|
tree
2018-03-14
Berk He
s
s
Fix COM pulling wit
h
exte
r
na
l
potentia
l
wit
h
#ranks>3
2
commit
|
commitdiff
|
tree
2018-03-14
B
e
r
k Hess
F
i
x
p
u
ll bug
w
i
t
h
geometry=direction-periodi
c
commit
|
commitdiff
|
tree
2018-03-07
Berk He
s
s
F
i
x memory leak
i
n PME
commit
|
commitdiff
|
tree
2018-03-05
Berk Hess
Work
a
round
g
cc bug with gro
u
p
kernel tables
commit
|
commitdiff
|
tree
2018-03-05
Berk Hess
Leave null
p
tr o
p
t in t_filenm
commit
|
commitdiff
|
tree
2018-03-02
B
erk H
e
ss
Fix cppcheck warning
commit
|
commitdiff
|
tree
2018-03-02
Berk Hess
Fix
A
WH bias-sharing with
p
arallel
s
imulation
commit
|
commitdiff
|
tree
2018-03-01
Berk Hess
Fix md
r
un multi
s
im with s
e
par
a
te PME ranks
commit
|
commitdiff
|
tree
2018-02-22
Berk
H
ess
Sim
p
lify mdrun tMPI thread
s
pawning
commit
|
commitdiff
|
tree
2018-02-19
Mark Abraha
m
Remove cy
c
le suppr
e
ssi
o
n
commit
|
commitdiff
|
tree
2018-02-19
Mark Ab
r
aham
Disallowed change of ensembl
e
for
c
h
e
ckpoint
r
estart
commit
|
commitdiff
|
tree
2018-02-14
M
ar
k
Abraha
m
Fix b
u
g in checkpoint
error checking
commit
|
commitdiff
|
tree
2018-02-12
Szilárd Páll
Rem
o
ve single
/
multi compil
a
tion unit switching
l
ogic
commit
|
commitdiff
|
tree
2018-02-12
Szilár
d
Pál
l
Remove tex
t
ure refe
r
ence support in t
h
e CUDA
commit
|
commitdiff
|
tree
2018-02-08
Berk
Hess
Al
l
o
w
bon
d
s wi
t
h distance=0
commit
|
commitdiff
|
tree
2018-02-06
A
leksei
I
upinov
Only s
e
tup Ewald in the generi
c
group
kerne
l
if it
.
.
.
commit
|
commitdiff
|
tree
2018-02-05
B
erk He
s
s
Set cutoff modifi
e
rs in forcerec
commit
|
commitdiff
|
tree
2018-02-05
Berk Hess
Fix assertion fai
l
ure
in TPI
commit
|
commitdiff
|
tree
2018-01-30
M
a
rk Abraham
Replace macros fo
r
m
u
lti-sim
commit
|
commitdiff
|
tree
2018-01-18
A
leks
e
i Iupinov
Got r
i
d
of
m
a
nual me
m
ory manag
e
men
t
in the PME overlap
.
.
.
commit
|
commitdiff
|
tree
2018-01-18
A
leksei
I
upinov
Re-enable mu
l
ti-rank PME tests (with the file race
.
.
.
commit
|
commitdiff
|
tree
2018-01-18
Berk Hess
Add ch
e
ck in
g
romp
p
to avoid a
s
sertion
f
ai
l
u
re
commit
|
commitdiff
|
tree
2018-01-17
Berk Hess
Replace stderr
pri
n
ts in filen
m
.
c
p
p by ass
e
rts
commit
|
commitdiff
|
tree
2018-01-16
B
e
rk Hess
Re
m
ove tumbling ice
-
cube
w
arning with SD
commit
|
commitdiff
|
tree
2018-01-12
S
z
i
lárd Pá
l
l
Call GPU prof
i
ler reset on sepa
r
a
t
e
P
ME
ra
n
k
s
commit
|
commitdiff
|
tree
2018-01-09
Berk H
e
s
s
R
ewor
d
C
P
U/G
P
U
im
b
alance notes
commit
|
commitdiff
|
tree
2018-01-09
M
a
rk Abraham
Deact
i
vate a
u
t
o
sele
c
t of PME on GPU
o
n separat
e
r
ank
commit
|
commitdiff
|
tree
2018-01-08
Be
r
k Hess
Fi
x
tricl
i
nic d
o
main decomposition bug
commit
|
commitdiff
|
tree
2017-12-19
Berk
H
ess
Make acceleration c
o
rrection
V
C
M mode
work
commit
|
commitdiff
|
tree
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