repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Remove macros in utility/tests/arrayref
2018-08-20
Roland Schul
z
Remove m
a
c
r
os in ut
i
lity/tests/a
r
ra
y
ref
commit
|
commitdiff
|
tree
2018-07-02
Ma
r
k Abraham
Remove some pieces from fo
r
cerec
.
h
commit
|
commitdiff
|
tree
2018-07-02
Berk H
e
ss
F
i
x recent bu
g
with 2D/3D DLB
commit
|
commitdiff
|
tree
2018-06-28
Ber
k
Hess
Renam
e
atomG
r
oups in
gmx_domdec
_
t
to atomGrouping
commit
|
commitdiff
|
tree
2018-06-27
B
erk Hess
Bas
e
v
a
cuum DD on
a
tom coordinates
commit
|
commitdiff
|
tree
2018-06-27
Be
r
k H
e
s
s
Correct
D
D zone size loop
b
ound
commit
|
commitdiff
|
tree
2018-06-25
Mark Abraham
Tes
t
both inter
n
al
and e
x
t
e
rnal clFFT bui
l
d in Jenkins
commit
|
commitdiff
|
tree
2018-06-25
Mark A
b
raham
Fix un
u
s
ed
variable
wa
r
nings
commit
|
commitdiff
|
tree
2018-06-14
Kevin
Boyd
C
hanged documen
t
ati
o
n on common erro
r
s
during mini
m
i
zation
commit
|
commitdiff
|
tree
2018-06-14
Berk
Hes
s
Mi
n
im
i
zation now detects infinite f
o
rces
commit
|
commitdiff
|
tree
2018-06-05
Mark Abraham
Separ
a
te flexible c
o
nstrai
n
t count
i
n
g
commit
|
commitdiff
|
tree
2018-06-04
Mark Abra
h
am
Remove
r
ed
u
n
d
ant shel
l
-
code fatal error
s
commit
|
commitdiff
|
tree
2018-06-04
Ber
k
Hess
F
i
x segv in
AWH
e
rr
o
r
message
commit
|
commitdiff
|
tree
2018-05-24
Mark Ab
r
aham
Move responsibi
l
ity for bo
n
ded threa
d
ing deco
m
position
commit
|
commitdiff
|
tree
2018-05-24
Ber
k
Hess
Cha
n
ge nb
s
i
n
nbv to s
t
d::unique
commit
|
commitdiff
|
tree
2018-05-24
Berk Hess
C
o
nve
r
t g
m
x_do
m
d
e
c_maste
r
_t to
C
+
+
commit
|
commitdiff
|
tree
2018-05-18
B
e
rk Hess
C
lean up in
n
bnxn_gr
i
d
.
cpp
commit
|
commitdiff
|
tree
2018-05-15
Berk
Hess
Clean up PME do
m
ain
count pa
s
sing
commit
|
commitdiff
|
tree
2018-05-03
Berk Hess
Enable
S
IMD version of upd
a
t
e
commit
|
commitdiff
|
tree
2018-04-24
B
e
r
k
H
ess
F
ix
i
ndex
i
ng issue in the
pull code
commit
|
commitdiff
|
tree
2018-04-03
Berk Hess
Chang
e
warninp
filenm
t
o
s
td::string
commit
|
commitdiff
|
tree
2018-04-03
Ber
k
Hess
D
o
n
ot
calculat
e
COM for pu
l
l group
0
commit
|
commitdiff
|
tree
2018-03-20
Berk
Hess
Fix gmx dump A
W
H
f
ormatting issue
commit
|
commitdiff
|
tree
2018-03-20
Al
e
ksei Iupinov
C
larify
t
he md
r
un GPU
o
ptio
n
s
docs
commit
|
commitdiff
|
tree
2018-03-16
Aleksei
Iupinov
Restore the lost m
c
_temp check in grompp
commit
|
commitdiff
|
tree
2018-03-15
Berk H
e
ss
Fix
v
irial with external pull potential and MPI
commit
|
commitdiff
|
tree
2018-03-14
Berk Hess
F
ix COM pul
l
i
n
g with ext
e
rnal potential w
i
t
h
#ranks>32
commit
|
commitdiff
|
tree
2018-03-14
Berk
Hess
Fix pull bug with geom
e
try=directi
o
n-periodic
commit
|
commitdiff
|
tree
2018-03-07
B
erk Hess
Fix memo
r
y
leak
i
n
P
ME
commit
|
commitdiff
|
tree
2018-03-05
B
e
rk Hess
Work around gcc b
u
g with group kernel tables
commit
|
commitdiff
|
tree
2018-03-05
B
erk Hess
Leav
e
nullpt
r
opt in t_fi
l
enm
commit
|
commitdiff
|
tree
2018-03-02
B
e
r
k Hess
Fix cp
p
check
war
n
ing
commit
|
commitdiff
|
tree
2018-03-02
Berk H
e
ss
F
i
x AWH bias-s
h
aring with para
l
lel sim
u
lati
o
n
commit
|
commitdiff
|
tree
2018-03-01
Berk Hess
Fix mdrun
m
ultisim wit
h
se
p
ara
t
e
PME ranks
commit
|
commitdiff
|
tree
2018-02-22
Berk Hess
S
implify mdrun
tMPI thr
e
a
d
spawning
commit
|
commitdiff
|
tree
2018-02-19
Ma
r
k
A
braham
R
e
move cycle su
p
pression
commit
|
commitdiff
|
tree
2018-02-19
Mark Abr
a
ham
Disal
l
o
wed ch
a
nge of
e
n
sembl
e
for che
c
kpoi
n
t restart
commit
|
commitdiff
|
tree
2018-02-14
Mark Ab
r
aham
Fix bug i
n
checkpoint error che
c
king
commit
|
commitdiff
|
tree
2018-02-12
Szilá
r
d Pál
l
Re
m
ove single/multi compilation unit s
w
itching l
o
gic
commit
|
commitdiff
|
tree
2018-02-12
Sz
i
lárd Páll
Re
m
ove texture reference support in the CUD
A
commit
|
commitdiff
|
tree
2018-02-08
Berk He
s
s
Allow bon
d
s with distance=0
commit
|
commitdiff
|
tree
2018-02-06
Aleksei
I
upinov
Only s
e
tup E
w
ald in the generic group kerne
l
if
i
t
.
.
.
commit
|
commitdiff
|
tree
2018-02-05
Berk
H
ess
Set cutoff modifi
e
rs in forcerec
commit
|
commitdiff
|
tree
2018-02-05
Berk Hes
s
Fix assertion failur
e
in TPI
commit
|
commitdiff
|
tree
2018-01-30
Mark Abraham
Replace macros for multi-sim
commit
|
commitdiff
|
tree
2018-01-18
Aleksei Iupino
v
Got rid
of manual memory management in the PME overlap
.
.
.
commit
|
commitdiff
|
tree
2018-01-18
Ale
k
se
i
Iupin
o
v
Re-
e
nable mul
t
i-rank
PME
tests (wi
t
h the file
r
a
ce
.
.
.
commit
|
commitdiff
|
tree
2018-01-18
Berk He
s
s
A
d
d check
in grompp to avoid
a
ssertion fa
i
l
u
re
commit
|
commitdiff
|
tree
2018-01-17
Berk
H
es
s
Repla
c
e stderr prints in filenm
.
cpp by ass
e
rts
commit
|
commitdiff
|
tree
2018-01-16
Berk H
e
ss
Remove tumblin
g
i
c
e-cube war
n
ing with SD
commit
|
commitdiff
|
tree
2018-01-12
Sz
i
lárd Páll
Call GPU prof
i
ler reset on sepa
r
ate PME ranks
commit
|
commitdiff
|
tree
2018-01-09
B
e
rk Hess
Rewor
d
CPU/GPU imbalanc
e
notes
commit
|
commitdiff
|
tree
2018-01-09
Mark Abraham
Deactivate
auto
s
elect of PME on GPU o
n
separate rank
commit
|
commitdiff
|
tree
2018-01-08
Berk Hess
Fix triclinic
domain deco
m
p
os
i
tion bug
commit
|
commitdiff
|
tree
2017-12-19
Berk Hess
M
ak
e
accele
r
ati
o
n
c
orrection VCM
m
ode work
commit
|
commitdiff
|
tree
2017-12-14
Berk
H
e
s
s
Re
q
uire -n
t
mpi
w
it
h
se
t
ti
n
g
-
nto
m
p wi
t
h G
P
Us
commit
|
commitdiff
|
tree
2017-12-11
Paul Bauer
D
isallo
w
c
ombination of
PME-
u
ser
a
nd v
e
rlet
c
utoff
commit
|
commitdiff
|
tree
2017-12-06
Aleksei Iupinov
Provi
d
e dummy initi
a
l
i
zation to silence a warning
commit
|
commitdiff
|
tree
2017-12-04
Be
r
k Hess
F
i
x pm
e
gather in double with AVX(2)_128
commit
|
commitdiff
|
tree
2017-12-04
Aleks
e
i Iupinov
Refo
r
m
u
late PME solvin
g
t
e
sts tolerances
commit
|
commitdiff
|
tree
2017-12-04
Berk
H
e
ss
Merg
e
"Merge branch release-2016 into release-2
0
18
.
.
.
commit
|
commitdiff
|
tree
2017-12-04
Berk Hes
s
Fixed ini
t
ial temper
a
tur
e
reporting
commit
|
commitdiff
|
tree
2017-12-04
Mark A
b
r
a
ham
F
i
x unused var
i
a
b
les i
n
CPU prun
i
ng kernels
commit
|
commitdiff
|
tree
2017-11-30
Vi
v
e
c
a
L
in
d
a
h
l
Correct AWH input file n
a
me in documen
t
a
tion
commit
|
commitdiff
|
tree
2017-11-28
Berk Hess
Update
d
ocument
i
on
of
N
ose-Hoover output
commit
|
commitdiff
|
tree
2017-11-28
B
erk
Hess
Ext
e
nd grompp missing energ
y
term me
s
sage
commit
|
commitdiff
|
tree
2017-11-27
Berk Hess
F
ix PME GPU with walls
commit
|
commitdiff
|
tree
2017-11-25
Be
r
k
He
s
s
Fix compiler
warning
w
i
thout MPI
commit
|
commitdiff
|
tree
2017-11-24
Berk Hess
S
peed up nbnxn
buff
e
r
cl
e
aring
commit
|
commitdiff
|
tree
2017-11-23
B
erk Hess
Update note in manua
l
on SD
commit
|
commitdiff
|
tree
2017-11-23
Ber
k
Hess
Correct PME
G
PU t
i
ming nami
n
g
commit
|
commitdiff
|
tree
2017-11-21
Mark Abraha
m
U
se m
u
ch less PaddedRVecVect
o
r
a
nd m
o
re Ar
r
ayRe
f
of
.
.
.
commit
|
commitdiff
|
tree
2017-11-10
Ber
k
H
es
s
Fix genion ch
a
rge summation accuracy
commit
|
commitdiff
|
tree
2017-11-10
Roland Schulz
Renam
e
load1D
u
alHsimd to loadU1DualHs
i
md
commit
|
commitdiff
|
tree
2017-11-10
Rol
a
n
d
S
chulz
AVX:
I
mprove load1DualHsi
m
d
commit
|
commitdiff
|
tree
2017-11-02
Ber
k
Hess
F
i
x
Ekin at step
0
with COM r
e
mo
v
al
commit
|
commitdiff
|
tree
2017-11-02
Berk Hess
Add missing
E
wald correctio
n
for pme-us
e
r
commit
|
commitdiff
|
tree
2017-10-30
M
a
r
k Abra
h
am
Fi
x
a
nd
upd
a
te
h
w
_
inf
o
commit
|
commitdiff
|
tree
2017-10-29
Berk He
s
s
Remove incorr
e
ct com
m
ent fo
r
CHARMM tip
s
3
p
commit
|
commitdiff
|
tree
2017-10-26
Szilár
d
Páll
Reorgan
i
ze PME GPU
l
aunch
commit
|
commitdiff
|
tree
2017-10-24
B
erk
Hess
Fix gmx check for tprs with
d
i
fferent #atoms
commit
|
commitdiff
|
tree
2017-10-24
Al
e
ksei Iupi
n
ov
Move commrec
d
uty checking into si
m
ple g
e
tters
commit
|
commitdiff
|
tree
2017-10-23
Berk Hess
Fix i
n
c
o
rrect
d
V/dlambda for walls
commit
|
commitdiff
|
tree
2017-10-23
D
avid
van der S
p
oel
Split off
t
h
e NMR relate
d
analyses from gmx ene
r
gy
.
commit
|
commitdiff
|
tree
2017-10-21
Berk Hess
M
erge "M
e
rg
e
bran
c
h
r
el
e
ase
-
2
0
1
6"
commit
|
commitdiff
|
tree
2017-10-18
Berk Hess
Made CUD
A
PME textu
r
e
reference cond
i
tional
commit
|
commitdiff
|
tree
2017-10-13
Rola
n
d Schulz
Repl
a
ce a
l
l
C
onstArrayRef with ArrayRef<const T>
commit
|
commitdiff
|
tree
2017-10-13
M
a
gnus Lund
b
org
Do not include h
e
ade
r
s related to ObservablesHistory
commit
|
commitdiff
|
tree
2017-10-13
M
a
rk Ab
r
a
h
a
m
Fix cp
u
info on clang + non-x86
commit
|
commitdiff
|
tree
2017-10-12
Aleksei Iupi
n
ov
Revert "
D
rop NB_ from GMX_CUDA_NB_SINGLE_
C
OMPILAT
I
ON_UNIT
.
.
.
commit
|
commitdiff
|
tree
2017-10-12
Berk Hess
Simp
l
i
fy viri
a
l handl
i
ng
commit
|
commitdiff
|
tree
2017-10-06
Be
r
k H
e
ss
Fix max_size() in a
l
l
o
cator
.
h
commit
|
commitdiff
|
tree
2017-10-05
Szilárd Páll
Refactor
s
caled box handl
i
ng for PME/Ewald
commit
|
commitdiff
|
tree
2017-10-05
Ma
r
k Abraham
Con
t
inue removing -nb gpu_cpu
commit
|
commitdiff
|
tree
2017-10-04
Roland
Schul
z
Allo
w
non-
c
onst a
c
cess
f
or c
o
n
s
t Arr
a
y
R
ef
commit
|
commitdiff
|
tree
2017-10-04
Berk Hess
Remove
a f
o
rce buffer ar
g
ument from IForceProvider
commit
|
commitdiff
|
tree
2017-10-03
Alek
s
ei Iu
p
inov
Te
m
plate/move C
U
DA textu
r
e cl
e
anup
c
ode from NB CUDA
.
.
.
commit
|
commitdiff
|
tree
2017-09-28
S
zilárd Páll
Correct m
i
sp
l
aced CUDA ti
m
ing ev
e
n
t
reco
r
d
commit
|
commitdiff
|
tree
2017-09-28
toma
s
kubar
QM/MM: remove op
t
imization
a
nd
t
rans
.
state sea
r
ch
commit
|
commitdiff
|
tree
2017-09-26
Sz
i
lárd P
á
ll
Renam
e
G
PU la
u
nch/wait cycle co
u
nters
commit
|
commitdiff
|
tree
next