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
Fix legacy topology memory error
2018-04-17
Paul Bauer
F
i
x lega
c
y topology m
e
m
o
ry error
commit
|
commitdiff
|
tree
2018-04-17
Mark Abraham
Shift per-step control logic
t
o do_md
commit
|
commitdiff
|
tree
2018-04-17
Mark Abraham
Break apart update_con
s
train
t
s
commit
|
commitdiff
|
tree
2018-04-16
Szilárd Páll
Add post-submit test
with hwloc off
commit
|
commitdiff
|
tree
2018-04-16
Berk Hess
Move natoms_mol out of gmx_mo
l
block_t
commit
|
commitdiff
|
tree
2018-04-16
M
ark
Abra
h
am
Updat
e
d
m
drun comparison infrastruc
t
ure
commit
|
commitdiff
|
tree
2018-04-13
Mark
A
braham
Clea
n
up constraints code
commit
|
commitdiff
|
tree
2018-04-12
M
a
rk Abraham
Remove us
e
of w
h
ere(), if D
E
BUG
etc
.
commit
|
commitdiff
|
tree
2018-04-12
Mark Abraham
Reorgani
z
e energy
e
valuati
o
n
f
or EM
commit
|
commitdiff
|
tree
2018-04-10
A
l
eksei
I
upi
n
ov
Pr
e
vent OpenCL t
i
ming memor
y
leak
commit
|
commitdiff
|
tree
2018-04-09
Berk Hess
Co
n
vert gmx_molblock_t
t
o C
+
+
commit
|
commitdiff
|
tree
2018-04-05
M
ark Abraham
Simplified handling
o
f simulatio
n
runners
commit
|
commitdiff
|
tree
2018-04-05
Mark
A
braham
Create gromac
s
/mdrun mo
d
ul
e
an
d
move code there
commit
|
commitdiff
|
tree
2018-04-05
S
z
ilárd Páll
Refactor
c
j
pre
l
oa
d
in the nonb
o
n
d
ed O
p
enCL kern
e
ls
commit
|
commitdiff
|
tree
2018-04-04
Mark Abraham
Quiet
checkpo
i
nt
r
ead
i
ng
commit
|
commitdiff
|
tree
2018-04-04
Pasca
l
M
erz
Move check
N
umbe
r
OfBondedInteracti
o
ns
commit
|
commitdiff
|
tree
2018-04-03
Berk Hess
C
onvert gmx_mtop_t t
o
C
++
commit
|
commitdiff
|
tree
2018-04-03
M
ark
A
braham
Re
m
ove
l
eftover mention of twin-range
scheme
commit
|
commitdiff
|
tree
2018-04-03
Ma
r
k
Abraham
Merg
e
"Merge bran
c
h
release-2018"
commit
|
commitdiff
|
tree
2018-03-29
Berk Hess
Mo
v
e
file
o
pening
o
ut of init_pu
l
l(
)
commit
|
commitdiff
|
tree
2018-03-29
Szilárd P
á
l
l
Tweak/ena
b
l
e
icc 18 post-su
b
mit tests
commit
|
commitdiff
|
tree
2018-03-29
M
agnus Lundb
o
rg
Improved
check of if
o
nly
f
o
rces are computed
i
n
do_pairs()
commit
|
commitdiff
|
tree
2018-03-29
Paul B
a
u
e
r
Fi
x
cmake Sph
i
n
x detection for versions >1
.
6
.
4
commit
|
commitdiff
|
tree
2018-03-29
Szilárd
Páll
Swi
t
ch CUDA 9
.
0/gcc
5
test to
C
U
D
A 9
.
1/gcc
6
commit
|
commitdiff
|
tree
2018-03-29
Berk Hess
M
odularize
p
ull_co
o
rd_work_t
commit
|
commitdiff
|
tree
2018-03-28
Mark Abra
h
am
Free more memory in grompp
a
nd mdr
u
n
commit
|
commitdiff
|
tree
2018-03-28
Berk H
e
ss
Remove
m
o
l
s from g
m
x_mtop_t
commit
|
commitdiff
|
tree
2018-03-28
M
ark A
b
r
aham
Merge branch rel
e
ase-
2
018
commit
|
commitdiff
|
tree
2018-03-27
Mar
k
Abraham
Clarified m
d
p
o
pti
o
ns relating to b
o
nds
commit
|
commitdiff
|
tree
2018-03-27
Mark Ab
r
a
h
am
More gcc-8
f
i
xes for POWER
commit
|
commitdiff
|
tree
2018-03-21
David van
der Spoel
Re
n
am
e
d
entropy
.
* to the
r
mochemistry
.
*
commit
|
commitdiff
|
tree
2018-03-21
Mark Abr
a
h
a
m
Versio
n
2
0
1
8
.
1
commit
|
commitdiff
|
tree
2018-03-21
M
a
r
k
A
b
ra
h
am
Merge "Merge b
r
anch re
l
eas
e
-2016 into release-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
U
p
date rele
a
s
e
notes for 2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
Mark
Abraham
Merge branch release-201
6
into rel
e
ase-2018
commit
|
commitdiff
|
tree
2018-03-20
M
a
rk
A
b
raham
Update use of gpu_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
B
e
rk Hess
Di
s
allow single si
m
u
l
ation
w
ith
multisim
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
U
p
date us
e
o
f
g
p
u_id in J
e
nkins
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Update us
e
of gpu_id in Jenkins
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
A
dd helper
function to make a ve
c
to
r
from an Arra
y
Ref
commit
|
commitdiff
|
tree
2018-03-19
Mark Abraham
Fix VSX
S
IMD with gcc 8
commit
|
commitdiff
|
tree
2018-03-16
Paul Bauer
Only free topology when allocated
commit
|
commitdiff
|
tree
2018-03-16
Berk Hess
Correc
t
PMF sign err
o
r in AW
H
bi
a
s s
h
aring
commit
|
commitdiff
|
tree
2018-03-14
Berk Hess
I
m
p
rove
inter-
s
imulati
o
n
s
i
gn
a
ling
commit
|
commitdiff
|
tree
2018-03-14
M
a
rk Abraham
Make
a persist
e
nt physical n
o
de com
m
unicator
commit
|
commitdiff
|
tree
2018-03-14
Berk Hess
Fix m
d
r
u
n signalling with AWH b
i
as sharing
commit
|
commitdiff
|
tree
2018-03-13
Be
r
k Hess
A
dd AWH f
i
xes to release
note
s
commit
|
commitdiff
|
tree
2018-03-13
S
zil
á
rd
Pá
l
l
R
equir
e
OpenCL 1
.
2
commit
|
commitdiff
|
tree
2018-03-13
Be
r
k H
e
s
s
Fix
A
W
H
ensemble checkpointing
commit
|
commitdiff
|
tree
2018-03-13
Berk Hess
Fix
A
WH deconvolution when sharing a bias
commit
|
commitdiff
|
tree
2018-03-13
M
ark Abraham
Introduce constrain_sh
a
k
e
commit
|
commitdiff
|
tree
2018-03-13
Szilá
r
d Pál
l
Fix clang
6
.
0
wit
h
CUDA 9
.
0
commit
|
commitdiff
|
tree
2018-03-13
Mar
k
A
b
r
ah
a
m
Mer
g
e "Merge branch relea
s
e-2018"
commit
|
commitdiff
|
tree
2018-03-09
B
e
rk Hess
Correct
pd
b
2
gmx
-
missing
o
p
tio
n
commit
|
commitdiff
|
tree
2018-03-06
B
e
rk Hes
s
Conver
t
t_f
i
len
m
to C++
commit
|
commitdiff
|
tree
2018-03-06
Mark Abraham
Mer
g
e branch r
e
lease-2018
commit
|
commitdiff
|
tree
2018-03-06
Mark Abr
a
ham
Fixed dvdlambda fo
r
SHAKE + FE
commit
|
commitdiff
|
tree
2018-03-05
Szilárd Páll
Add
t
o the contribut
o
r sectio
n
commit
|
commitdiff
|
tree
2018-03-01
Berk Hess
Detect AMD SMT
to
p
ol
o
gy
commit
|
commitdiff
|
tree
2018-02-28
Mark Abrah
a
m
Mov
e
d and r
e
moved constraint code
commit
|
commitdiff
|
tree
2018-02-28
Mar
k
Abraham
Reorganized con
s
traint code
commit
|
commitdiff
|
tree
2018-02-27
Mark
Ab
r
aham
F
i
x
GPU util
s
test
commit
|
commitdiff
|
tree
2018-02-26
Paul Bauer
Change TNG
f
ile opening
commit
|
commitdiff
|
tree
2018-02-26
Mark Abraham
Permit defin
e
.
m
dp field to assign values
commit
|
commitdiff
|
tree
2018-02-26
Al
e
ksei Iupi
n
ov
Adv
i
ce u
s
ers on infinite outpu
t
of TPI
commit
|
commitdiff
|
tree
2018-02-26
Mark
Abra
h
am
O
r
ganize for reco
r
d
ing
2
016-era release no
t
es a
n
d
a
dd
.
.
.
commit
|
commitdiff
|
tree
2018-02-23
Berk He
s
s
Fix md
integrat
o
r with N
o
se-H
o
o
ver coupling
commit
|
commitdiff
|
tree
2018-02-21
Mark Abraham
Enha
n
ce
d
doc
s
of pimpl poi
n
ter helper
commit
|
commitdiff
|
tree
2018-02-16
M
a
rk Abraham
Merg
e
bran
c
h rel
e
ase-2016
in
t
o r
e
le
a
s
e-2018
commit
|
commitdiff
|
tree
2018-02-16
Mark
A
braham
Bumped pa
t
ch version for next release
commit
|
commitdiff
|
tree
2018-02-16
Berk Hess
Correct mu
l
tisim MPI barrier
commit
|
commitdiff
|
tree
2018-02-16
Mark Abra
h
am
M
e
rge
b
r
a
nch release-2
0
18 into
master
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
V
er
s
ion 2016
.
5
commit
|
commitdiff
|
tree
2018-02-15
M
a
r
k Abraham
Use struc
t
for
c
heckpoint header contents
commit
|
commitdiff
|
tree
2018-02-15
Al
e
ksei
Iupi
n
ov
Up
d
a
t
e
F
FTW bu
i
ld to 3
.
3
.
7
commit
|
commitdiff
|
tree
2018-02-14
M
a
r
k
Abraham
R
e
move read_c
h
eckpoint_
s
ta
t
e
commit
|
commitdiff
|
tree
2018-02-14
B
e
rk Hess
R
emov
e
support for tpx versi
o
n
b
efore 58/gmx4
.
0
commit
|
commitdiff
|
tree
2018-02-14
M
a
rk Abraha
m
Use std::ve
c
tor for check
p
oint
o
utputfiles
commit
|
commitdiff
|
tree
2018-02-14
M
ark
A
braham
Me
r
ge branch release-2016 into release-
2
018
commit
|
commitdiff
|
tree
2018-02-14
B
er
k
Hess
Fix range bug in
a
dd_sele
c
tion_groups in tngi
o
.
cpp
commit
|
commitdiff
|
tree
2018-02-14
A
leksei Iu
p
inov
Rep
l
ace the r
e
mai
n
ing EX
P
ECT_DEAT
H
with
E
XPECT_DE
A
TH_
I
F_SUPP
.
.
.
commit
|
commitdiff
|
tree
2018-02-14
Aleks
e
i Iupin
o
v
Add DeviceBuf
f
er as a
typedef for cl
_
mem/
d
evice ponter
commit
|
commitdiff
|
tree
2018-02-14
Szilárd Páll
Rem
o
ve
b
arriers preventi
n
g
t
ex
t
u
re reference races
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Fix grompp n
e
t charge check
commit
|
commitdiff
|
tree
2018-02-14
Berk
H
e
s
s
Fix
g
rompp ne
t
charge ch
e
ck
commit
|
commitdiff
|
tree
2018-02-14
Mar
k
Abr
a
h
am
Prepare release notes for 2018
.
1
commit
|
commitdiff
|
tree
2018-02-13
Mark Abraham
Use
death test on
l
y
wh
e
n sup
p
ort
e
d
commit
|
commitdiff
|
tree
2018-02-13
Ma
r
k Abraham
Separ
a
t
e
mul
t
isim from com
m
r
ec
commit
|
commitdiff
|
tree
2018-02-12
Mar
k
Abraham
Analys
e
t
h
re
a
ds o
n
node be
f
o
r
e setting
a
ff
i
nities
commit
|
commitdiff
|
tree
2018-02-12
Mark Ab
r
a
ham
F
i
x
reading old force f
i
e
l
d f
i
les
commit
|
commitdiff
|
tree
2018-02-09
Mark Abraham
Me
r
ge
bra
n
ch rel
e
ase-2018
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merge "Merge bran
c
h
release-2016 into release-2018
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraha
m
Merge branc
h
rele
a
se-2
0
16
into relea
s
e-
2
0
18
commit
|
commitdiff
|
tree
2018-02-08
Aleksei Iupinov
Enable debug FP e
x
c
e
p
t
ions without TPI, not with TP
I
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
Merge "Merge br
a
nch 'r
e
l
ease-2018'
into maste
r
"
commit
|
commitdiff
|
tree
2018-02-06
Mark Ab
r
aha
m
Prevent log
f
ile energy averag
e
print
i
ng dividin
g
by
.
.
.
commit
|
commitdiff
|
tree
2018-02-02
Al
e
kse
i
Iupinov
Don't print impossible
CUDA vers
i
on numbers in
a
bsen
c
e
.
.
.
commit
|
commitdiff
|
tree
2018-02-01
P
a
u
l
Bauer
Add information for n2t
f
i
le format
commit
|
commitdiff
|
tree
2018-01-27
Mark Abraham
Remove un
u
se
d
d
ecla
r
at
i
o
n
commit
|
commitdiff
|
tree
2018-01-25
Mar
k
A
b
raha
m
Remove unused fie
l
d
s of t_
c
ommrec
commit
|
commitdiff
|
tree
next