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
Refactor SD update
2018-04-25
Mark
A
b
raham
Refac
t
or SD u
p
d
a
t
e
commit
|
commitdiff
|
tree
2018-04-25
Paul B
a
u
e
r
Ch
a
nge
image
c
onversion to on
l
y
b
e
bui
l
d once
commit
|
commitdiff
|
tree
2018-04-23
Aleksei Iupinov
Devi
c
eBuffer headers a
r
e added
commit
|
commitdiff
|
tree
2018-04-23
Szilárd Páll
F
ix icc warning
in post-su
b
mit
commit
|
commitdiff
|
tree
2018-04-21
S
zi
l
árd
P
áll
Add post-submit wit
h
ARM H
P
C Toolchain
commit
|
commitdiff
|
tree
2018-04-21
Szilárd Páll
Tweak PME
r
un mode che
c
k
s
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
Co
n
vert man
u
al from LaTeX to Marku
p
commit
|
commitdiff
|
tree
2018-04-21
Paul Bau
e
r
Second
change
t
rac
k
ing commit
commit
|
commitdiff
|
tree
2018-04-21
P
aul Bauer
Inter
m
e
diate commit
to t
r
ack ch
a
n
ges
to manua
l
commit
|
commitdiff
|
tree
2018-04-17
Vi
v
eca Lind
a
h
l
Disallo
w
-sk
i
p val
u
e
s
<
=
0
for g
m
x trjconv
.
commit
|
commitdiff
|
tree
2018-04-17
P
a
ul Bauer
Fi
x
l
egac
y
topology memory er
r
or
commit
|
commitdiff
|
tree
2018-04-17
Mark Abr
a
ham
Shi
f
t per
-
step
control logic
t
o do_md
commit
|
commitdiff
|
tree
2018-04-17
Ma
r
k Abraham
Break apar
t
updat
e
_constraints
commit
|
commitdiff
|
tree
2018-04-16
Szilárd P
á
ll
A
dd post-s
u
b
mit test wi
t
h hwlo
c
off
commit
|
commitdiff
|
tree
2018-04-16
Berk Hes
s
M
o
v
e
n
at
o
ms_mol o
u
t of
gmx_molblock_t
commit
|
commitdiff
|
tree
2018-04-16
Ma
r
k Abraham
Updated mdrun
com
p
aris
o
n infrastructur
e
commit
|
commitdiff
|
tree
2018-04-13
Mar
k
Abraham
Clean
u
p constr
a
int
s
c
ode
commit
|
commitdiff
|
tree
2018-04-12
Mark A
b
raham
Remove use of where(), if DEBUG etc
.
commit
|
commitdiff
|
tree
2018-04-12
Mark Abraham
Reorganize energy e
v
aluation for
E
M
commit
|
commitdiff
|
tree
2018-04-10
Aleksei Iu
p
inov
Prevent OpenCL tim
i
ng memory leak
commit
|
commitdiff
|
tree
2018-04-09
Berk Hess
Convert
gmx_molbl
o
ck_t to C++
commit
|
commitdiff
|
tree
2018-04-05
Mark Abrah
a
m
Simplified
handli
n
g of sim
u
la
t
ion run
n
e
r
s
commit
|
commitdiff
|
tree
2018-04-05
Mark
Abraham
C
r
eate groma
c
s/mdr
u
n module and move code the
r
e
commit
|
commitdiff
|
tree
2018-04-05
S
z
ilárd Páll
Refa
c
tor cj preload in t
h
e nonbo
n
d
e
d Op
e
n
CL kernels
commit
|
commitdiff
|
tree
2018-04-04
Mark A
b
raha
m
Quiet check
p
oint readin
g
commit
|
commitdiff
|
tree
2018-04-04
Pascal Me
r
z
Move checkNumberOfBondedIn
t
eractions
commit
|
commitdiff
|
tree
2018-04-03
B
e
r
k Hes
s
Convert gmx_
m
t
op_t to
C++
commit
|
commitdiff
|
tree
2018-04-03
M
a
rk Abraham
Rem
o
ve le
f
tover men
t
i
o
n of t
w
in-range sc
h
eme
commit
|
commitdiff
|
tree
2018-04-03
Mark Abraham
M
e
rg
e
"Me
r
ge br
a
nch rel
e
as
e
-2018"
commit
|
commitdiff
|
tree
2018-03-29
Be
r
k Hess
Move file opening ou
t
o
f
init_pull()
commit
|
commitdiff
|
tree
2018-03-29
Szilárd Pál
l
Tweak/enable icc
1
8 post-sub
m
it tes
t
s
commit
|
commitdiff
|
tree
2018-03-29
M
a
gnus Lundborg
Improved check of if only for
c
es a
r
e computed in do_pa
i
rs()
commit
|
commitdiff
|
tree
2018-03-29
Paul Baue
r
Fix cma
k
e
Sphinx detection
f
or ve
r
sions >1
.
6
.
4
commit
|
commitdiff
|
tree
2018-03-29
S
z
ilárd Páll
Swit
c
h CUDA 9
.
0
/gcc
5
test to CUDA
9
.
1/
g
cc 6
commit
|
commitdiff
|
tree
2018-03-29
B
e
rk Hess
Modularize pull_coord_work_t
commit
|
commitdiff
|
tree
2018-03-28
Mark Abraham
Free
mor
e
memo
r
y
i
n grompp and mdrun
commit
|
commitdiff
|
tree
2018-03-28
Berk Hess
Remov
e
mols from gmx_mtop_t
commit
|
commitdiff
|
tree
2018-03-28
Mark Abraham
Merge b
r
anch
r
e
l
ease-201
8
commit
|
commitdiff
|
tree
2018-03-27
Mar
k
Abraham
Clarified
m
d
p
options
relating to bon
d
s
commit
|
commitdiff
|
tree
2018-03-27
M
a
rk A
b
raham
More
g
cc-8 f
i
x
e
s for POWER
commit
|
commitdiff
|
tree
2018-03-21
David van d
e
r Spoe
l
Renamed entro
p
y
.
*
t
o t
h
ermochemistry
.
*
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Versi
o
n
2018
.
1
commit
|
commitdiff
|
tree
2018-03-21
Ma
r
k Abraham
M
e
r
g
e "Merge
b
ranch rel
e
ase-2016 into rel
e
ase-2018
.
.
.
commit
|
commitdiff
|
tree
2018-03-21
M
a
rk Abraham
U
pdate release notes for 2018
.
1
commit
|
commitdiff
|
tree
2018-03-20
Ma
r
k Abraham
Merge branch
r
elease-2016
into
release-2018
commit
|
commitdiff
|
tree
2018-03-20
Mark Ab
r
aham
Update us
e
of gpu_i
d
in J
e
nkins
commit
|
commitdiff
|
tree
2018-03-20
Ber
k
He
s
s
Disallow single
s
imulation with mul
t
i
s
im
commit
|
commitdiff
|
tree
2018-03-20
M
a
r
k
Abra
h
am
Update use o
f
gpu
_
i
d
in Jenk
i
n
s
commit
|
commitdiff
|
tree
2018-03-20
M
a
rk Abraham
Update use
of gpu_id in
Jenk
i
ns
commit
|
commitdiff
|
tree
2018-03-20
Mark Abraham
Add
hel
p
er
f
u
nction to make a vect
o
r from an ArrayRef
commit
|
commitdiff
|
tree
2018-03-19
Mark Abr
a
ham
Fix VSX SIMD with gcc 8
commit
|
commitdiff
|
tree
2018-03-16
Paul Ba
u
er
Only
f
ree topology when
a
l
loca
t
e
d
commit
|
commitdiff
|
tree
2018-03-16
Berk Hess
Co
r
r
e
c
t
P
M
F sign error in AWH bias
sharing
commit
|
commitdiff
|
tree
2018-03-14
Be
r
k Hess
Improve
i
nter-simulat
i
on
s
ignal
i
ng
commit
|
commitdiff
|
tree
2018-03-14
Mark Abraham
Make
a
persisten
t
physical node co
m
munic
a
tor
commit
|
commitdiff
|
tree
2018-03-14
B
e
rk Hess
Fix mdrun sig
n
alling with AWH bias sha
r
ing
commit
|
commitdiff
|
tree
2018-03-13
Berk
Hess
Add
A
W
H
f
i
xes
t
o releas
e
notes
commit
|
commitdiff
|
tree
2018-03-13
Szilárd Páll
Require
O
p
e
nCL 1
.
2
commit
|
commitdiff
|
tree
2018-03-13
Berk Hess
F
i
x AWH ensemble checkpointing
commit
|
commitdiff
|
tree
2018-03-13
B
e
r
k
Hess
Fix AWH d
e
convolution when sharing a b
i
a
s
commit
|
commitdiff
|
tree
2018-03-13
Mark Abraham
Intr
o
d
uce constrain_shake
commit
|
commitdiff
|
tree
2018-03-13
Szilárd
P
á
l
l
F
i
x clang 6
.
0 wi
t
h CUDA
9
.
0
commit
|
commitdiff
|
tree
2018-03-13
Mark
Abr
a
ham
Merge "Merge branch
release-2018"
commit
|
commitdiff
|
tree
2018-03-09
Berk
Hess
Corr
e
ct
pdb2gm
x
-
m
i
ssing op
t
ion
commit
|
commitdiff
|
tree
2018-03-06
Ber
k
Hess
Co
n
vert t_filenm to C++
commit
|
commitdiff
|
tree
2018-03-06
Mark
Abraham
Me
r
ge branch re
l
ea
s
e-2018
commit
|
commitdiff
|
tree
2018-03-06
Mark Abra
h
am
Fixed dvdlam
b
da f
o
r SHAKE + F
E
commit
|
commitdiff
|
tree
2018-03-05
S
z
ilárd
Pál
l
Add to th
e
contr
i
buto
r
sectio
n
commit
|
commitdiff
|
tree
2018-03-01
B
e
rk Hess
Detect AMD SMT to
p
ology
commit
|
commitdiff
|
tree
2018-02-28
Mark A
b
raham
Mo
v
ed
a
nd removed cons
t
raint code
commit
|
commitdiff
|
tree
2018-02-28
M
a
rk A
b
raham
R
e
o
r
g
anize
d
constraint code
commit
|
commitdiff
|
tree
2018-02-27
Mar
k
Abraham
Fix GPU utils test
commit
|
commitdiff
|
tree
2018-02-26
P
aul Bauer
Ch
a
nge TN
G
file opening
commit
|
commitdiff
|
tree
2018-02-26
M
ark Abraham
Permit define
.
mdp
fie
l
d to assign values
commit
|
commitdiff
|
tree
2018-02-26
Al
e
ksei Iupinov
Advice users on inf
i
nite output of
TPI
commit
|
commitdiff
|
tree
2018-02-26
Mark
A
brah
a
m
O
rganize for recording 201
6
-
era re
l
ease n
o
tes and add
.
.
.
commit
|
commitdiff
|
tree
2018-02-23
Berk Hess
Fix md integr
a
tor with Nose
-
Hoover coupl
i
n
g
commit
|
commitdiff
|
tree
2018-02-21
M
a
rk Abraham
Enhan
c
ed
d
ocs o
f
pimpl pointer h
e
l
p
e
r
commit
|
commitdiff
|
tree
2018-02-16
Mark
A
b
r
aham
Merge b
r
anch r
e
l
e
ase-201
6
i
n
to release-
2
018
commit
|
commitdiff
|
tree
2018-02-16
Mark
Abraham
Bumped patch ver
s
ion for next release
commit
|
commitdiff
|
tree
2018-02-16
Berk
H
ess
Corre
c
t multis
i
m
MPI barrier
commit
|
commitdiff
|
tree
2018-02-16
Mark Abrah
a
m
Merge
b
ranch r
e
l
ease-2
0
18 in
t
o master
commit
|
commitdiff
|
tree
2018-02-16
Mark Abraham
Version 2016
.
5
commit
|
commitdiff
|
tree
2018-02-15
Mark Abraham
Use s
t
ruct
f
or checkpoint head
e
r c
o
ntents
commit
|
commitdiff
|
tree
2018-02-15
Aleksei I
u
pinov
Update FFTW build to
3
.
3
.
7
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
R
e
m
o
v
e
read_che
c
kpoint_stat
e
commit
|
commitdiff
|
tree
2018-02-14
Berk
Hes
s
Remov
e
support for
tpx version befor
e
58/gmx4
.
0
commit
|
commitdiff
|
tree
2018-02-14
Mar
k
Abraham
Use std::vect
o
r for checkp
o
int
outpu
t
files
commit
|
commitdiff
|
tree
2018-02-14
Mark A
b
raham
Me
r
ge branch release-201
6
i
nto rel
e
ase-2018
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Fix range bu
g
in
add_selection_group
s
in
t
ngio
.
cpp
commit
|
commitdiff
|
tree
2018-02-14
A
leksei Iupinov
Replace
the rema
i
ning EXPECT_DEA
T
H with
EXPECT_DEATH_IF
_
SUPP
.
.
.
commit
|
commitdiff
|
tree
2018-02-14
Aleksei Iupinov
Add Devic
e
Buffer as a typedef for cl_me
m
/device
pon
t
er
commit
|
commitdiff
|
tree
2018-02-14
Szil
á
rd
Páll
Rem
o
ve barriers preven
t
i
n
g text
u
re
refe
r
ence races
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Fix grom
p
p
net charge check
commit
|
commitdiff
|
tree
2018-02-14
Berk H
e
s
s
Fix gr
o
mpp net cha
r
g
e
check
commit
|
commitdiff
|
tree
2018-02-14
Mark Abra
h
am
Prepare re
l
e
a
se note
s
for 2
0
18
.
1
commit
|
commitdiff
|
tree
2018-02-13
Mark Abraham
Use death te
s
t only when s
u
pported
commit
|
commitdiff
|
tree
2018-02-13
M
ark Abraha
m
S
e
parate multi
s
im
from commrec
commit
|
commitdiff
|
tree
2018-02-12
Mark Abraha
m
Analy
s
e t
h
reads on node before se
t
tin
g
affini
t
ies
commit
|
commitdiff
|
tree
2018-02-12
Mark Ab
r
aham
Fix reading ol
d
force field files
commit
|
commitdiff
|
tree
next